LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.41065 3.41065 3.41065 Created orthogonal box = (0 0 0) to (4.17718 2.41169 114.21) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.56957 4.82339 5.90742 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.8377 ghost atom cutoff = 10.8377 binsize = 5.41886, bins = 1 1 22 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) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -1966.2283 -1966.2283 246320.91 -19441.257 -19441.257 777845.26 -1966.2283 0 100 -1996.5837 -1996.5837 -8752.1204 1336.6061 -22184.444 -5408.5237 -1996.5837 0 200 -1996.7255 -1996.7255 100.02935 1701.2938 -1066.9795 -334.22616 -1996.7255 0 300 -1996.7815 -1996.7815 -2889.0917 -4449.7921 -516.13799 -3701.3452 -1996.7815 0 400 -1996.8012 -1996.8012 -563.20119 -638.1149 -1135.4031 83.914416 -1996.8012 0 500 -1996.8783 -1996.8783 49251.492 102158.34 36701.68 8894.4567 -1996.8783 0 600 -2001.8822 -2001.8822 -3120.6959 -8095.95 -19998.938 18732.801 -2001.8822 0 700 -2002.939 -2002.939 -13347.237 -5300.3047 -15866.553 -18874.854 -2002.939 0 800 -2003.6927 -2003.6927 2522.9355 -1850.7922 2734.4749 6685.1238 -2003.6927 0 900 -2003.8222 -2003.8222 -1102.6541 747.40573 820.73303 -4876.1009 -2003.8222 0 1000 -2003.9543 -2003.9543 343.66988 660.49819 517.31085 -146.79941 -2003.9543 0 1100 -2004.0205 -2004.0205 -33.322628 152.78355 74.814598 -327.56603 -2004.0205 0 1200 -2004.0378 -2004.0378 -232.44113 -230.61913 -99.471934 -367.23232 -2004.0378 0 1300 -2004.0481 -2004.0481 -664.01194 405.08542 -1204.5133 -1192.608 -2004.0481 0 1400 -2004.0693 -2004.0693 -10.728256 944.85528 -709.67519 -267.36486 -2004.0693 0 1500 -2004.0704 -2004.0704 49.301391 54.1779 40.507031 53.219242 -2004.0704 0 1600 -2004.0718 -2004.0718 383.30365 265.69155 367.66445 516.55496 -2004.0718 0 1700 -2004.0722 -2004.0722 5.2125195 -2.5859843 12.360688 5.8628546 -2004.0722 0 1800 -2004.0722 -2004.0722 4.6597314 -2.2637112 12.379326 3.8635799 -2004.0722 0 1900 -2004.0722 -2004.0722 -0.98635557 3.7312036 -1.5930931 -5.0971772 -2004.0722 0 2000 -2004.0722 -2004.0722 -0.08296039 -0.2265266 0.11957677 -0.14193134 -2004.0722 0 2100 -2004.0722 -2004.0722 -0.23878716 -0.47202739 0.16856514 -0.41289924 -2004.0722 0 2200 -2004.0722 -2004.0722 -0.064565296 -0.026715796 -0.23666996 0.069689868 -2004.0722 0 2300 -2004.0722 -2004.0722 -0.0027834518 -0.0026605876 -0.0040837492 -0.0016060185 -2004.0722 0 2400 -2004.0722 -2004.0722 -0.00048597504 -0.0039285602 0.0026902384 -0.00021960335 -2004.0722 0 2500 -2004.0722 -2004.0722 1.0070262e-05 2.6017079e-05 1.1603694e-05 -7.4099874e-06 -2004.0722 0 2600 -2004.0722 -2004.0722 7.8038125e-06 0.00017235123 -0.00014821822 -7.2156703e-07 -2004.0722 0 2700 -2004.0722 -2004.0722 -3.6296432e-07 9.3256854e-07 -2.1699332e-06 1.4847171e-07 -2004.0722 0 2800 -2004.0722 -2004.0722 3.8225615e-08 2.3559658e-07 -6.7196217e-08 -5.3723518e-08 -2004.0722 0 2867 -2004.0722 -2004.0722 2.4039816e-08 4.8306234e-08 3.1925484e-08 -8.1122694e-09 -2004.0722 0 Loop time of 9.20486 on 1 procs for 2867 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 = -1966.22831984 -2004.07221981 -2004.07221981 Force two-norm initial, final = 626.697 5.29604e-11 Force max component initial, final = 558.589 3.47724e-11 Final line search alpha, max atom move = 1 3.47724e-11 Iterations, force evaluations = 2867 5728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1163 | 6.1163 | 6.1163 | 0.0 | 66.45 Neigh | 1.8413 | 1.8413 | 1.8413 | 0.0 | 20.00 Comm | 0.37414 | 0.37414 | 0.37414 | 0.0 | 4.06 Output | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8723 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8008 ave 8008 max 8008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 1108 Dangerous builds = 663 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.583 | 4.583 | 4.583 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2867 -1966.0053 -1966.0053 245066.12 51115.055 -87941.938 772025.24 -1966.0053 0 2900 -1995.2577 -1995.2577 -27268.078 -9048.0085 -45154.736 -27601.49 -1995.2577 0 3000 -1996.0147 -1996.0147 -2853.9176 -3641.0382 -4295.4966 -625.21784 -1996.0147 0 3100 -1996.2116 -1996.2116 611.21142 2690.8289 -2460.8012 1603.6065 -1996.2116 0 3200 -2001.4477 -2001.4477 5050.4082 7600.3335 5598.3224 1952.5688 -2001.4477 0 3300 -2003.1987 -2003.1987 8474.8254 11126.255 14873.455 -575.23381 -2003.1987 0 3400 -2003.6606 -2003.6606 -17.452833 843.45761 762.65495 -1658.4711 -2003.6606 0 3500 -2003.9503 -2003.9503 -3220.9513 713.90627 -1669.0002 -8707.76 -2003.9503 0 3600 -2004.3796 -2004.3796 5367.5111 2437.8045 6807.2155 6857.5133 -2004.3796 0 3700 -2004.4874 -2004.4874 -545.37871 -1506.3956 -288.00695 158.2664 -2004.4874 0 3800 -2004.5069 -2004.5069 526.20741 712.86059 367.30542 498.45624 -2004.5069 0 3900 -2004.5151 -2004.5151 -395.82843 -583.65499 -191.80665 -412.02364 -2004.5151 0 4000 -2004.5196 -2004.5196 -581.49034 -1166.229 -666.01594 87.773885 -2004.5196 0 4100 -2004.522 -2004.522 855.08505 1351.8739 1954.5272 -741.14596 -2004.522 0 4200 -2004.5227 -2004.5227 50.200213 32.224 35.517991 82.858647 -2004.5227 0 4300 -2004.5234 -2004.5234 -75.817237 -76.28092 -54.044775 -97.126016 -2004.5234 0 4400 -2004.5242 -2004.5242 -6.3070144 -25.489212 9.7518403 -3.1836714 -2004.5242 0 4500 -2004.5244 -2004.5244 -159.78984 -355.60841 12.416648 -136.17776 -2004.5244 0 4600 -2004.5248 -2004.5248 -171.38463 -375.97639 -176.58149 38.403998 -2004.5248 0 4700 -2004.5249 -2004.5249 -1.7487682 -8.4780556 10.82692 -7.5951686 -2004.5249 0 4800 -2004.5249 -2004.5249 12.191915 18.019924 5.3224151 13.233405 -2004.5249 0 4900 -2004.5249 -2004.5249 0.17649048 11.559107 -15.1421 4.1124639 -2004.5249 0 5000 -2004.5249 -2004.5249 -17.118522 -7.523259 16.117992 -59.950298 -2004.5249 0 5100 -2004.5249 -2004.5249 -1.5021504 -3.6135509 3.0468013 -3.9397017 -2004.5249 0 5200 -2004.5249 -2004.5249 -0.36792966 -0.5610434 -2.3533711 1.8106255 -2004.5249 0 5300 -2004.5249 -2004.5249 -1.2405106 -0.30132227 -1.3782808 -2.0419286 -2004.5249 0 5400 -2004.5249 -2004.5249 0.41567259 -0.15557576 2.4897425 -1.087149 -2004.5249 0 5474 -2004.5249 -2004.5249 0.1692516 0.18308991 0.66260162 -0.33793671 -2004.5249 0 Loop time of 8.52363 on 1 procs for 2607 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 = -1966.00527701 -2004.52490968 -2004.52490968 Force two-norm initial, final = 625.192 0.000741567 Force max component initial, final = 554.487 0.000476903 Final line search alpha, max atom move = 1 0.000476903 Iterations, force evaluations = 2607 5210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2528 | 5.2528 | 5.2528 | 0.0 | 61.63 Neigh | 2.2192 | 2.2192 | 2.2192 | 0.0 | 26.04 Comm | 0.34469 | 0.34469 | 0.34469 | 0.0 | 4.04 Output | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7062 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 1224 Dangerous builds = 720 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5474 -2004.5249 -2004.5249 0.1692516 0.18308991 0.66260162 -0.33793671 -2004.5249 0 5500 -2004.5249 -2004.5249 -0.081341896 -0.096638248 -0.11308908 -0.034298364 -2004.5249 0 5600 -2004.5249 -2004.5249 1.8959918e-07 8.148735e-07 -3.5938684e-06 3.3477925e-06 -2004.5249 0 5700 -2004.5249 -2004.5249 -7.0425642e-08 -1.5179587e-07 -7.4586863e-08 1.5105807e-08 -2004.5249 0 5771 -2004.5249 -2004.5249 2.9618308e-08 2.3179876e-08 2.198908e-08 4.3685969e-08 -2004.5249 0 Loop time of 0.562813 on 1 procs for 297 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 = -2004.52490968 -2004.52490968 -2004.52490968 Force two-norm initial, final = 0.000690736 4.75383e-11 Force max component initial, final = 0.000475837 3.13724e-11 Final line search alpha, max atom move = 1 3.13724e-11 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4793 | 0.4793 | 0.4793 | 0.0 | 85.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029086 | 0.029086 | 0.029086 | 0.0 | 5.17 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.06 Other | | 0.054 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 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 : 5771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5771 -2004.3026 -2004.3026 1520.7744 -7707.8461 8248.9717 4021.1975 -2004.3026 0 5800 -2004.3072 -2004.3072 -250.26989 -512.9426 -103.05662 -134.81045 -2004.3072 0 5900 -2004.3075 -2004.3075 -50.555698 -104.30227 11.838632 -59.203451 -2004.3075 0 6000 -2004.3075 -2004.3075 -2.7141488 -0.43370171 -6.760176 -0.94856876 -2004.3075 0 6100 -2004.3075 -2004.3075 -1.1134031 -1.0597873 -1.5797284 -0.70069352 -2004.3075 0 6200 -2004.3075 -2004.3075 0.17368374 0.1702859 0.30416572 0.046599592 -2004.3075 0 6300 -2004.3075 -2004.3075 0.21878075 -0.13057455 0.3598779 0.42703892 -2004.3075 0 6303 -2004.3075 -2004.3075 0.52123186 0.11438575 0.63058132 0.81872849 -2004.3075 0 Loop time of 1.18924 on 1 procs for 532 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 = -2004.30263803 -2004.30747333 -2004.30747333 Force two-norm initial, final = 8.66867 0.000798866 Force max component initial, final = 5.92388 0.000587944 Final line search alpha, max atom move = 1 0.000587944 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85958 | 0.85958 | 0.85958 | 0.0 | 72.28 Neigh | 0.14181 | 0.14181 | 0.14181 | 0.0 | 11.92 Comm | 0.062338 | 0.062338 | 0.062338 | 0.0 | 5.24 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.06 Other | | 0.1247 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 112 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 : 6303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6303 -2003.7542 -2003.7542 3846.9878 -6800.3773 8322.8901 10018.451 -2003.7542 0 6400 -2003.7752 -2003.7752 -192.45247 -455.42415 -294.12761 172.19435 -2003.7752 0 6500 -2003.7753 -2003.7753 1.7935576 36.002861 20.222468 -50.844657 -2003.7753 0 6600 -2003.7753 -2003.7753 4.8644485 31.958422 6.9454227 -24.310499 -2003.7753 0 6700 -2003.7753 -2003.7753 5.4056377 4.5594651 8.0115247 3.6459233 -2003.7753 0 6800 -2003.7753 -2003.7753 2.825516 5.4839723 1.1346535 1.8579221 -2003.7753 0 6804 -2003.7753 -2003.7753 0.48747013 0.54068508 -0.10077207 1.0224974 -2003.7753 0 Loop time of 1.24425 on 1 procs for 501 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 = -2003.75421736 -2003.77531209 -2003.77531209 Force two-norm initial, final = 10.8624 0.00104835 Force max component initial, final = 7.19507 0.000734304 Final line search alpha, max atom move = 1 0.000734304 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84234 | 0.84234 | 0.84234 | 0.0 | 67.70 Neigh | 0.2429 | 0.2429 | 0.2429 | 0.0 | 19.52 Comm | 0.056405 | 0.056405 | 0.056405 | 0.0 | 4.53 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.05 Other | | 0.1019 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 178 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 : 6804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6804 -2003.0731 -2003.0731 5095.5916 -5512.5575 7750.6932 13048.639 -2003.0731 0 6900 -2003.1061 -2003.1061 -340.27819 -531.65103 -93.283023 -395.90053 -2003.1061 0 7000 -2003.1063 -2003.1063 -12.08438 -3.6893523 -8.8588237 -23.704963 -2003.1063 0 7100 -2003.1063 -2003.1063 -22.316171 -50.617057 -4.3275649 -12.003891 -2003.1063 0 7200 -2003.1063 -2003.1063 0.094995469 -4.6254212 5.4939451 -0.58353747 -2003.1063 0 7300 -2003.1063 -2003.1063 0.18297371 0.13438889 0.22530531 0.18922693 -2003.1063 0 7400 -2003.1063 -2003.1063 -0.0098287819 -0.059296297 0.043576848 -0.013766896 -2003.1063 0 7500 -2003.1063 -2003.1063 -0.066866713 -0.026785174 -0.10747961 -0.066335352 -2003.1063 0 7600 -2003.1063 -2003.1063 -2.7992792e-06 5.9413843e-05 5.4432721e-05 -0.0001222444 -2003.1063 0 7700 -2003.1063 -2003.1063 2.5790755e-07 1.3046882e-07 2.0791641e-07 4.3533741e-07 -2003.1063 0 7717 -2003.1063 -2003.1063 9.5238524e-08 -3.5711006e-07 2.4908188e-07 3.9374375e-07 -2003.1063 0 Loop time of 2.22563 on 1 procs for 913 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 = -2003.07309629 -2003.10630385 -2003.10630385 Force two-norm initial, final = 12.0558 4.30694e-10 Force max component initial, final = 9.37285 2.82813e-10 Final line search alpha, max atom move = 1 2.82813e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6518 | 1.6518 | 1.6518 | 0.0 | 74.22 Neigh | 0.25606 | 0.25606 | 0.25606 | 0.0 | 11.51 Comm | 0.066535 | 0.066535 | 0.066535 | 0.0 | 2.99 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.05 Other | | 0.2499 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 201 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7717 -2002.4033 -2002.4033 5108.8444 -4549.8475 6470.4952 13405.886 -2002.4033 0 7800 -2002.4364 -2002.4364 49.103331 -23.81627 59.434072 111.69219 -2002.4364 0 7900 -2002.4367 -2002.4367 15.822951 -1.6917434 1.9439829 47.216612 -2002.4367 0 8000 -2002.4367 -2002.4367 2.3300056 0.35094802 9.6116999 -2.9726312 -2002.4367 0 8100 -2002.4367 -2002.4367 0.71497498 0.71085177 0.24652889 1.1875443 -2002.4367 0 8200 -2002.4367 -2002.4367 -0.34830371 -1.0831068 -0.23689189 0.27508759 -2002.4367 0 8300 -2002.4367 -2002.4367 -0.2358998 -0.53129962 -0.042855752 -0.13354403 -2002.4367 0 8400 -2002.4367 -2002.4367 0.0024697588 -0.07535659 0.13745009 -0.054684223 -2002.4367 0 8500 -2002.4367 -2002.4367 -0.0014905382 -0.0025221397 -0.021675828 0.019726353 -2002.4367 0 8600 -2002.4367 -2002.4367 -0.00016506344 -4.9617555e-05 -0.00025854288 -0.00018702988 -2002.4367 0 8700 -2002.4367 -2002.4367 2.644682e-06 4.380339e-06 2.3208842e-06 1.2328229e-06 -2002.4367 0 8730 -2002.4367 -2002.4367 8.368638e-10 1.3164977e-07 2.8705077e-07 -4.1618995e-07 -2002.4367 0 Loop time of 2.80164 on 1 procs for 1013 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 = -2002.4032949 -2002.4366615 -2002.4366615 Force two-norm initial, final = 11.6629 4.19669e-10 Force max component initial, final = 9.63166 2.99002e-10 Final line search alpha, max atom move = 1 2.99002e-10 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2436 | 2.2436 | 2.2436 | 0.0 | 80.08 Neigh | 0.19556 | 0.19556 | 0.19556 | 0.0 | 6.98 Comm | 0.078232 | 0.078232 | 0.078232 | 0.0 | 2.79 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.013439 | 0.013439 | 0.013439 | 0.0 | 0.48 Other | | 0.2706 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 148 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8730 -2001.8254 -2001.8254 4548.9902 -3449.8219 5465.3749 11631.418 -2001.8254 0 8800 -2001.8506 -2001.8506 156.24507 588.78017 328.08217 -448.12712 -2001.8506 0 8900 -2001.8509 -2001.8509 178.32698 -159.70727 214.52028 480.16795 -2001.8509 0 9000 -2001.851 -2001.851 5.0346376 -9.3567897 31.39014 -6.9294375 -2001.851 0 9100 -2001.851 -2001.851 -0.9193601 0.061586507 -1.0285264 -1.7911404 -2001.851 0 9200 -2001.851 -2001.851 -0.08979503 -0.13010388 0.022129314 -0.16141053 -2001.851 0 9300 -2001.851 -2001.851 -0.20102476 -0.21324671 -0.094340415 -0.29548715 -2001.851 0 9400 -2001.851 -2001.851 0.11096414 0.18274843 -0.0090875944 0.15923159 -2001.851 0 9500 -2001.851 -2001.851 -0.0020943352 -0.0002711587 -0.0044316368 -0.0015802102 -2001.851 0 9600 -2001.851 -2001.851 -1.6243979e-07 5.7124656e-06 2.7012336e-07 -6.4699083e-06 -2001.851 0 9700 -2001.851 -2001.851 8.0873091e-07 5.2523369e-07 9.3667047e-07 9.6428858e-07 -2001.851 0 9722 -2001.851 -2001.851 3.0109945e-08 4.2901687e-08 3.7240573e-08 1.0187574e-08 -2001.851 0 Loop time of 1.88209 on 1 procs for 992 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 = -2001.82543503 -2001.85097397 -2001.85097397 Force two-norm initial, final = 9.9899 5.27181e-11 Force max component initial, final = 8.35866 3.08397e-11 Final line search alpha, max atom move = 1 3.08397e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4205 | 1.4205 | 1.4205 | 0.0 | 75.47 Neigh | 0.24255 | 0.24255 | 0.24255 | 0.0 | 12.89 Comm | 0.062193 | 0.062193 | 0.062193 | 0.0 | 3.30 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.06 Other | | 0.1556 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 156 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9722 -2001.3844 -2001.3844 3327.0941 -2460.9548 3666.5566 8775.6805 -2001.3844 0 9800 -2001.3992 -2001.3992 -361.62793 -591.97511 -420.95003 -71.958663 -2001.3992 0 9900 -2001.3994 -2001.3994 -56.858807 -43.043552 -27.745112 -99.787758 -2001.3994 0 10000 -2001.3994 -2001.3994 -9.8596756 -16.973965 2.7552056 -15.360267 -2001.3994 0 10100 -2001.3994 -2001.3994 2.6661026 9.4354311 -7.040396 5.6032727 -2001.3994 0 10200 -2001.3994 -2001.3994 -0.029271815 0.033161728 0.0048289942 -0.12580617 -2001.3994 0 10300 -2001.3994 -2001.3994 -0.039495917 -0.017553407 -0.1083808 0.0074464553 -2001.3994 0 10400 -2001.3994 -2001.3994 0.0003219761 0.00072881338 -0.0020098489 0.0022469638 -2001.3994 0 10500 -2001.3994 -2001.3994 -9.9179465e-07 -1.3972478e-06 5.0291523e-07 -2.0810514e-06 -2001.3994 0 10528 -2001.3994 -2001.3994 2.3510634e-07 1.1384947e-07 1.036202e-07 4.8784935e-07 -2001.3994 0 Loop time of 1.53407 on 1 procs for 806 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 = -2001.38443939 -2001.39937699 -2001.39937699 Force two-norm initial, final = 7.39873 5.73217e-10 Force max component initial, final = 6.30775 3.50645e-10 Final line search alpha, max atom move = 1 3.50645e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0942 | 1.0942 | 1.0942 | 0.0 | 71.33 Neigh | 0.24657 | 0.24657 | 0.24657 | 0.0 | 16.07 Comm | 0.067562 | 0.067562 | 0.067562 | 0.0 | 4.40 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.06 Other | | 0.1247 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 146 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10528 -2001.1039 -2001.1039 2172.7314 -1423.831 2272.9695 5669.0557 -2001.1039 0 10600 -2001.11 -2001.11 -214.81017 -297.09293 -163.57336 -183.76422 -2001.11 0 10700 -2001.1101 -2001.1101 -4.2961892 -7.0761256 8.5277726 -14.340215 -2001.1101 0 10800 -2001.1101 -2001.1101 -2.8474609 -1.2540492 -5.291761 -1.9965726 -2001.1101 0 10900 -2001.1101 -2001.1101 -1.1604795 0.79293689 -2.2217971 -2.0525784 -2001.1101 0 11000 -2001.1101 -2001.1101 -0.0081645684 0.0082572225 0.046477062 -0.07922799 -2001.1101 0 11100 -2001.1101 -2001.1101 -0.00017811494 -0.0043998521 -0.0031152415 0.0069807488 -2001.1101 0 11200 -2001.1101 -2001.1101 1.9086585e-05 0.00011290278 2.0585206e-05 -7.6228229e-05 -2001.1101 0 11202 -2001.1101 -2001.1101 -2.1175014e-05 -0.000218384 -0.00010826806 0.00026312702 -2001.1101 0 Loop time of 1.95551 on 1 procs for 674 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.1039212 -2001.11014928 -2001.11014928 Force two-norm initial, final = 4.7245 2.69191e-07 Force max component initial, final = 4.07541 1.89156e-07 Final line search alpha, max atom move = 1 1.89156e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4692 | 1.4692 | 1.4692 | 0.0 | 75.13 Neigh | 0.20836 | 0.20836 | 0.20836 | 0.0 | 10.66 Comm | 0.092 | 0.092 | 0.092 | 0.0 | 4.70 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.04 Other | | 0.185 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 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 : 11202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11202 -2000.9948 -2000.9948 755.28214 -747.68826 835.67321 2177.8615 -2000.9948 0 11300 -2000.9957 -2000.9957 -23.075074 -31.205611 -32.804528 -5.2150834 -2000.9957 0 11400 -2000.9957 -2000.9957 0.87557652 -2.0881499 0.56014242 4.154737 -2000.9957 0 11500 -2000.9957 -2000.9957 -2.2957073 -4.7148811 -3.7141965 1.5419556 -2000.9957 0 11600 -2000.9957 -2000.9957 0.023829971 -0.15381887 0.13322565 0.092083136 -2000.9957 0 11663 -2000.9957 -2000.9957 -0.12829453 -0.10752049 -0.16342256 -0.11394053 -2000.9957 0 Loop time of 1.61574 on 1 procs for 461 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 = -2000.99476336 -2000.99573518 -2000.99573518 Force two-norm initial, final = 1.8477 0.000165156 Force max component initial, final = 1.5658 0.000117498 Final line search alpha, max atom move = 1 0.000117498 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1989 | 1.1989 | 1.1989 | 0.0 | 74.20 Neigh | 0.24371 | 0.24371 | 0.24371 | 0.0 | 15.08 Comm | 0.043763 | 0.043763 | 0.043763 | 0.0 | 2.71 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.03 Other | | 0.1287 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11663 -2001.0603 -2001.0603 -444.92082 299.62789 -453.75394 -1180.6364 -2001.0603 0 11700 -2001.0605 -2001.0605 -31.315164 -53.429262 -33.705768 -6.8104624 -2001.0605 0 11800 -2001.0606 -2001.0606 2.6704591 1.2617851 -3.6852263 10.434819 -2001.0606 0 11900 -2001.0606 -2001.0606 3.3062317 5.0005179 2.8317216 2.0864555 -2001.0606 0 12000 -2001.0606 -2001.0606 0.18216753 -0.14479589 0.49637944 0.19491905 -2001.0606 0 12100 -2001.0606 -2001.0606 0.0073391099 -0.034161367 0.070373275 -0.014194578 -2001.0606 0 12200 -2001.0606 -2001.0606 -1.0587249e-05 0.00012113176 -0.00063683343 0.00048393992 -2001.0606 0 12300 -2001.0606 -2001.0606 1.603929e-06 1.4898537e-06 1.5233133e-06 1.7986199e-06 -2001.0606 0 12345 -2001.0606 -2001.0606 2.6145379e-08 -3.3138537e-07 1.3300576e-07 2.7681574e-07 -2001.0606 0 Loop time of 1.82869 on 1 procs for 682 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 = -2001.06028195 -2001.06055289 -2001.06055289 Force two-norm initial, final = 0.977936 3.32163e-10 Force max component initial, final = 0.848864 2.38255e-10 Final line search alpha, max atom move = 1 2.38255e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4539 | 1.4539 | 1.4539 | 0.0 | 79.50 Neigh | 0.14473 | 0.14473 | 0.14473 | 0.0 | 7.91 Comm | 0.055985 | 0.055985 | 0.055985 | 0.0 | 3.06 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.05 Other | | 0.1731 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 12345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12345 -2001.2973 -2001.2973 -1684.2955 1166.2985 -1754.0886 -4465.0963 -2001.2973 0 12400 -2001.3013 -2001.3013 48.198381 81.029766 28.671615 34.893761 -2001.3013 0 12500 -2001.3014 -2001.3014 0.52662206 -7.2724343 24.728189 -15.875888 -2001.3014 0 12600 -2001.3014 -2001.3014 -1.9574993 -6.8677731 8.0569499 -7.0616748 -2001.3014 0 12700 -2001.3014 -2001.3014 -0.87545292 -1.0259831 -0.49322387 -1.1071518 -2001.3014 0 12800 -2001.3014 -2001.3014 0.0052944202 0.054383486 0.0089544548 -0.04745468 -2001.3014 0 12900 -2001.3014 -2001.3014 -0.0078282868 0.010489554 -0.0076690273 -0.026305387 -2001.3014 0 12976 -2001.3014 -2001.3014 0.00010570199 8.5309924e-05 0.00012848855 0.00010330751 -2001.3014 0 Loop time of 1.2283 on 1 procs for 631 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 = -2001.2973474 -2001.30140795 -2001.30140795 Force two-norm initial, final = 3.71811 1.49691e-07 Force max component initial, final = 3.21028 9.23727e-08 Final line search alpha, max atom move = 1 9.23727e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93306 | 0.93306 | 0.93306 | 0.0 | 75.96 Neigh | 0.12056 | 0.12056 | 0.12056 | 0.0 | 9.82 Comm | 0.044583 | 0.044583 | 0.044583 | 0.0 | 3.63 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.06 Other | | 0.1291 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12976 -2001.6997 -2001.6997 -2736.2393 2265.6739 -3032.4443 -7441.9476 -2001.6997 0 13000 -2001.71 -2001.71 85.874753 421.77351 -48.420456 -115.72879 -2001.71 0 13100 -2001.7111 -2001.7111 -29.957811 77.633825 -129.84952 -37.657739 -2001.7111 0 13200 -2001.7112 -2001.7112 4.2543906 10.411004 1.6019718 0.75019603 -2001.7112 0 13300 -2001.7112 -2001.7112 -0.43680714 4.089001 -13.26378 7.8643572 -2001.7112 0 13400 -2001.7112 -2001.7112 1.2495989 0.86084053 1.5484165 1.3395398 -2001.7112 0 13500 -2001.7112 -2001.7112 0.055910964 0.023806826 0.085957447 0.05796862 -2001.7112 0 13600 -2001.7112 -2001.7112 -0.006753268 -0.015848317 0.0070791745 -0.011490662 -2001.7112 0 13700 -2001.7112 -2001.7112 -0.00050811605 -0.0018595595 0.00089766327 -0.00056245195 -2001.7112 0 13765 -2001.7112 -2001.7112 5.8601686e-07 5.2329242e-07 5.7974046e-07 6.5501772e-07 -2001.7112 0 Loop time of 1.80368 on 1 procs for 789 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 = -2001.69971744 -2001.71116623 -2001.71116623 Force two-norm initial, final = 6.28293 1.04926e-09 Force max component initial, final = 5.35008 4.70911e-10 Final line search alpha, max atom move = 1 4.70911e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3862 | 1.3862 | 1.3862 | 0.0 | 76.86 Neigh | 0.18604 | 0.18604 | 0.18604 | 0.0 | 10.31 Comm | 0.057138 | 0.057138 | 0.057138 | 0.0 | 3.17 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.05 Other | | 0.1731 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62596 ave 62596 max 62596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62596 Ave neighs/atom = 539.621 Neighbor list builds = 136 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13765 -2002.2451 -2002.2451 -3776.8366 2935.5072 -4285.3448 -9980.6723 -2002.2451 0 13800 -2002.2645 -2002.2645 83.317811 -349.51734 -32.96071 632.43149 -2002.2645 0 13900 -2002.266 -2002.266 -18.080489 -13.627504 -0.036058253 -40.577904 -2002.266 0 14000 -2002.266 -2002.266 16.211067 -11.768161 81.017523 -20.61616 -2002.266 0 14100 -2002.266 -2002.266 0.13780951 0.18423637 0.24281667 -0.013624526 -2002.266 0 14200 -2002.266 -2002.266 -0.43620468 0.15139847 -1.4830716 0.0230591 -2002.266 0 14260 -2002.266 -2002.266 -0.041373739 -0.091690655 -0.032079022 -0.00035153908 -2002.266 0 Loop time of 1.3338 on 1 procs for 495 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 = -2002.24508369 -2002.26603726 -2002.26603726 Force two-norm initial, final = 8.46399 0.000141791 Force max component initial, final = 7.17422 6.58906e-05 Final line search alpha, max atom move = 1 6.58906e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96277 | 0.96277 | 0.96277 | 0.0 | 72.18 Neigh | 0.17677 | 0.17677 | 0.17677 | 0.0 | 13.25 Comm | 0.069062 | 0.069062 | 0.069062 | 0.0 | 5.18 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.04 Other | | 0.1245 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 134 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 : 14260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14260 -2002.8938 -2002.8938 -4417.4869 3902.5352 -5489.5156 -11665.48 -2002.8938 0 14300 -2002.9214 -2002.9214 274.74648 634.39446 391.05204 -201.20705 -2002.9214 0 14400 -2002.9231 -2002.9231 -59.455224 13.252855 -95.171535 -96.446991 -2002.9231 0 14500 -2002.9231 -2002.9231 12.076571 19.409454 -0.99610468 17.816364 -2002.9231 0 14600 -2002.9231 -2002.9231 -0.0085314447 -0.065043881 -0.027518474 0.066968021 -2002.9231 0 14700 -2002.9231 -2002.9231 -0.013482927 0.020995907 -0.018507773 -0.042936916 -2002.9231 0 14800 -2002.9231 -2002.9231 -0.00024784219 -0.00080931483 -0.00041399478 0.00047978303 -2002.9231 0 14900 -2002.9231 -2002.9231 -2.7349974e-05 -3.3469696e-05 -0.00010553321 5.6952982e-05 -2002.9231 0 15000 -2002.9231 -2002.9231 -1.4855468e-06 -3.9843674e-06 -2.572888e-06 2.1006149e-06 -2002.9231 0 15048 -2002.9231 -2002.9231 -8.9193128e-10 1.4719369e-08 3.1597388e-08 -4.8992551e-08 -2002.9231 0 Loop time of 1.78398 on 1 procs for 788 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 = -2002.8938488 -2002.92310529 -2002.92310529 Force two-norm initial, final = 10.116 7.13292e-11 Force max component initial, final = 8.38372 3.52115e-11 Final line search alpha, max atom move = 1 3.52115e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4102 | 1.4102 | 1.4102 | 0.0 | 79.05 Neigh | 0.14693 | 0.14693 | 0.14693 | 0.0 | 8.24 Comm | 0.072165 | 0.072165 | 0.072165 | 0.0 | 4.05 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.05 Other | | 0.1536 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 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 : 15048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15048 -2003.5774 -2003.5774 -4745.0623 4850.4472 -6599.2867 -12486.347 -2003.5774 0 15100 -2003.6087 -2003.6087 -167.66549 -191.411 -726.95329 415.3678 -2003.6087 0 15200 -2003.6098 -2003.6098 116.47027 226.40942 77.365937 45.635465 -2003.6098 0 15300 -2003.6098 -2003.6098 14.74409 3.4611561 49.761331 -8.990218 -2003.6098 0 15400 -2003.6098 -2003.6098 -4.3515827 -1.7197783 -9.3784797 -1.9564901 -2003.6098 0 15500 -2003.6098 -2003.6098 -0.29334878 -1.1932976 0.35336286 -0.040111642 -2003.6098 0 15600 -2003.6098 -2003.6098 -0.23364639 0.52829056 -0.87114045 -0.35808928 -2003.6098 0 15700 -2003.6098 -2003.6098 -0.50531455 -0.49072702 -0.36144036 -0.66377626 -2003.6098 0 15754 -2003.6098 -2003.6098 0.11475797 0.11848765 0.085201333 0.14058494 -2003.6098 0 Loop time of 1.87586 on 1 procs for 706 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 = -2003.57736704 -2003.60983565 -2003.60983565 Force two-norm initial, final = 11.157 0.000200091 Force max component initial, final = 8.97173 0.000101019 Final line search alpha, max atom move = 1 0.000101019 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3743 | 1.3743 | 1.3743 | 0.0 | 73.26 Neigh | 0.21993 | 0.21993 | 0.21993 | 0.0 | 11.72 Comm | 0.066316 | 0.066316 | 0.066316 | 0.0 | 3.54 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.04 Other | | 0.2143 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62732 ave 62732 max 62732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62732 Ave neighs/atom = 540.793 Neighbor list builds = 183 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15754 -2004.181 -2004.181 -3994.3405 5956.9043 -7499.4079 -10440.518 -2004.181 0 15800 -2004.2048 -2004.2048 362.43104 241.25377 543.35352 302.68583 -2004.2048 0 15900 -2004.2056 -2004.2056 -8.5182709 -15.814741 -77.493671 67.7536 -2004.2056 0 16000 -2004.2056 -2004.2056 -47.015284 -62.189525 -57.16175 -21.694578 -2004.2056 0 16100 -2004.2056 -2004.2056 -1.6820603 -8.0148168 -1.5415644 4.5102001 -2004.2056 0 16200 -2004.2056 -2004.2056 -0.42727766 -0.26604999 -0.57953235 -0.43625065 -2004.2056 0 16300 -2004.2056 -2004.2056 -0.065365885 -0.028946743 -0.12713867 -0.040012245 -2004.2056 0 16400 -2004.2056 -2004.2056 -0.047185828 -0.073487166 -0.0017444279 -0.066325889 -2004.2056 0 16500 -2004.2056 -2004.2056 0.00040225817 0.0028062001 -0.005542417 0.0039429915 -2004.2056 0 16573 -2004.2056 -2004.2056 4.7436889e-06 1.1854017e-05 -4.8866017e-05 5.1243067e-05 -2004.2056 0 Loop time of 2.35723 on 1 procs for 819 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 = -2004.18101429 -2004.20558822 -2004.20558822 Force two-norm initial, final = 10.5202 6.82643e-08 Force max component initial, final = 7.50005 3.68129e-08 Final line search alpha, max atom move = 1 3.68129e-08 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7395 | 1.7395 | 1.7395 | 0.0 | 73.79 Neigh | 0.32469 | 0.32469 | 0.32469 | 0.0 | 13.77 Comm | 0.066267 | 0.066267 | 0.066267 | 0.0 | 2.81 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.04 Other | | 0.2256 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62684 ave 62684 max 62684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62684 Ave neighs/atom = 540.379 Neighbor list builds = 148 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 : 16573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16573 -2004.5357 -2004.5357 -2262.8394 7160.6988 -7955.9794 -5993.2377 -2004.5357 0 16600 -2004.5441 -2004.5441 149.19722 -131.12429 -955.60782 1534.3238 -2004.5441 0 16700 -2004.5448 -2004.5448 -29.504412 -71.509389 -21.075521 4.0716732 -2004.5448 0 16800 -2004.5448 -2004.5448 3.6979147 7.2037597 -3.6393771 7.5293616 -2004.5448 0 16900 -2004.5448 -2004.5448 -2.8593546 -4.8289468 -0.049242352 -3.6998745 -2004.5448 0 17000 -2004.5448 -2004.5448 -0.11085141 -0.17154235 -0.16032079 -0.00069107155 -2004.5448 0 17100 -2004.5448 -2004.5448 -0.0063303678 -0.001630432 0.0027900925 -0.020150764 -2004.5448 0 17200 -2004.5448 -2004.5448 0.0012366545 0.0019900161 0.0016392977 8.0649793e-05 -2004.5448 0 17300 -2004.5448 -2004.5448 -3.4464793e-05 0.00051052758 -0.00059343275 -2.0489214e-05 -2004.5448 0 17378 -2004.5448 -2004.5448 -2.7364563e-07 -3.682545e-07 -2.0704668e-07 -2.4563571e-07 -2004.5448 0 Loop time of 1.65493 on 1 procs for 805 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 = -2004.5356745 -2004.54479318 -2004.54479318 Force two-norm initial, final = 8.94411 5.8299e-10 Force max component initial, final = 5.71419 2.6439e-10 Final line search alpha, max atom move = 1 2.6439e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3115 | 1.3115 | 1.3115 | 0.0 | 79.25 Neigh | 0.11106 | 0.11106 | 0.11106 | 0.0 | 6.71 Comm | 0.07664 | 0.07664 | 0.07664 | 0.0 | 4.63 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.05 Other | | 0.1547 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62700 ave 62700 max 62700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62700 Ave neighs/atom = 540.517 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17378 -2004.4479 -2004.4479 659.84803 8034.7228 -7819.8549 1764.6762 -2004.4479 0 17400 -2004.45 -2004.45 46.477346 66.803415 46.702063 25.926559 -2004.45 0 17500 -2004.4501 -2004.4501 6.1104569 4.3977221 9.9238386 4.00981 -2004.4501 0 17600 -2004.4501 -2004.4501 0.059317127 -0.70364241 -0.20202287 1.0836167 -2004.4501 0 17700 -2004.4501 -2004.4501 0.31549315 0.3121618 0.15226333 0.48205433 -2004.4501 0 17800 -2004.4501 -2004.4501 0.18897329 0.11940448 0.24607686 0.20143854 -2004.4501 0 17900 -2004.4501 -2004.4501 0.037625979 0.039814308 0.03941473 0.033648898 -2004.4501 0 18000 -2004.4501 -2004.4501 0.015936041 0.011689418 0.009786637 0.026332069 -2004.4501 0 18100 -2004.4501 -2004.4501 0.0012184264 0.0011615909 0.0012163114 0.0012773768 -2004.4501 0 18200 -2004.4501 -2004.4501 -5.6419761e-07 -2.6272439e-08 -2.1716662e-06 5.0534581e-07 -2004.4501 0 18300 -2004.4501 -2004.4501 4.993842e-09 5.6293773e-08 -9.6348271e-09 -3.167742e-08 -2004.4501 0 18326 -2004.4501 -2004.4501 -7.8073968e-08 -1.5234008e-07 -2.5187175e-08 -5.6694649e-08 -2004.4501 0 Loop time of 1.9738 on 1 procs for 948 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 = -2004.44789192 -2004.45008054 -2004.45008054 Force two-norm initial, final = 8.16365 1.23785e-10 Force max component initial, final = 5.77016 1.09377e-10 Final line search alpha, max atom move = 1 1.09377e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5764 | 1.5764 | 1.5764 | 0.0 | 79.87 Neigh | 0.12276 | 0.12276 | 0.12276 | 0.0 | 6.22 Comm | 0.075764 | 0.075764 | 0.075764 | 0.0 | 3.84 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.06 Other | | 0.1974 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 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 : 18326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18326 -2003.7791 -2003.7791 4552.246 8331.6171 -6962.3306 12287.452 -2003.7791 0 18400 -2003.8094 -2003.8094 132.31195 697.14931 -196.09278 -104.12068 -2003.8094 0 18500 -2003.81 -2003.81 29.001479 -42.079132 174.80379 -45.720218 -2003.81 0 18600 -2003.81 -2003.81 -38.831875 -78.308992 -59.494616 21.307983 -2003.81 0 18700 -2003.81 -2003.81 0.27401981 1.383132 -4.8536892 4.2926166 -2003.81 0 18800 -2003.81 -2003.81 -0.17549895 -0.017716901 -0.86529507 0.35651511 -2003.81 0 18900 -2003.81 -2003.81 -0.14467865 -0.094601562 -0.16697357 -0.17246083 -2003.81 0 19000 -2003.81 -2003.81 0.00034498603 0.0010544557 0.00029789381 -0.00031739139 -2003.81 0 19100 -2003.81 -2003.81 8.2547106e-07 5.4657763e-06 5.9813524e-06 -8.9707155e-06 -2003.81 0 19179 -2003.81 -2003.81 -1.2680224e-07 -1.8343093e-07 -2.2013274e-07 2.3156943e-08 -2003.81 0 Loop time of 2.50818 on 1 procs for 853 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 = -2003.77911014 -2003.81003716 -2003.81003716 Force two-norm initial, final = 12.1933 2.21093e-10 Force max component initial, final = 8.82451 1.58165e-10 Final line search alpha, max atom move = 1 1.58165e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7852 | 1.7852 | 1.7852 | 0.0 | 71.18 Neigh | 0.36522 | 0.36522 | 0.36522 | 0.0 | 14.56 Comm | 0.087425 | 0.087425 | 0.087425 | 0.0 | 3.49 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.05 Other | | 0.269 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 204 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 : 19179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19179 -2002.5483 -2002.5483 8610.2699 7827.8911 -5503.1459 23506.064 -2002.5483 0 19200 -2002.6385 -2002.6385 -446.99151 344.2493 -1229.2466 -455.97723 -2002.6385 0 19300 -2002.6506 -2002.6506 229.73157 19.515663 66.353415 603.32563 -2002.6506 0 19400 -2002.6509 -2002.6509 3.8250151 -23.73767 24.903833 10.308882 -2002.6509 0 19500 -2002.6509 -2002.6509 1.2803614 20.791184 -70.25892 53.30882 -2002.6509 0 19600 -2002.6509 -2002.6509 1.5178517 1.898291 7.1130337 -4.4577697 -2002.6509 0 19700 -2002.6509 -2002.6509 -1.6360833 -1.0686014 -3.0987423 -0.74090636 -2002.6509 0 19800 -2002.6509 -2002.6509 -0.75241896 -0.53543868 -1.0048568 -0.71696146 -2002.6509 0 19900 -2002.6509 -2002.6509 -0.0061600769 -0.0048820647 -0.01084702 -0.0027511458 -2002.6509 0 20000 -2002.6509 -2002.6509 -4.2047933e-06 -5.9223873e-06 -6.8975297e-06 2.0553703e-07 -2002.6509 0 20100 -2002.6509 -2002.6509 -3.702241e-08 -5.1665413e-08 -3.8355004e-08 -2.1046813e-08 -2002.6509 0 20106 -2002.6509 -2002.6509 -5.7607884e-08 1.3718998e-08 -6.2347117e-08 -1.2419553e-07 -2002.6509 0 Loop time of 2.80042 on 1 procs for 927 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 = -2002.54825966 -2002.65087594 -2002.65087594 Force two-norm initial, final = 19.1953 1.0573e-10 Force max component initial, final = 16.8847 8.92012e-11 Final line search alpha, max atom move = 1 8.92012e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9666 | 1.9666 | 1.9666 | 0.0 | 70.23 Neigh | 0.44156 | 0.44156 | 0.44156 | 0.0 | 15.77 Comm | 0.091099 | 0.091099 | 0.091099 | 0.0 | 3.25 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Modify | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 0.04 Other | | 0.2996 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 248 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20106 -2000.9391 -2000.9391 11853.28 6359.0693 -3913.2186 33113.989 -2000.9391 0 20200 -2001.1247 -2001.1247 -427.37477 -377.28967 -398.14299 -506.69165 -2001.1247 0 20300 -2001.1257 -2001.1257 -28.110611 41.109117 -63.770134 -61.670816 -2001.1257 0 20400 -2001.1257 -2001.1257 -5.3704366 -6.1979074 9.266759 -19.180161 -2001.1257 0 20500 -2001.1257 -2001.1257 0.054180102 0.18710797 0.11619004 -0.14075771 -2001.1257 0 20600 -2001.1257 -2001.1257 0.00073780774 0.00025449447 0.0014253795 0.00053354922 -2001.1257 0 20700 -2001.1257 -2001.1257 3.2746555e-06 8.6027708e-06 -1.2006013e-05 1.3227208e-05 -2001.1257 0 20780 -2001.1257 -2001.1257 -5.5152624e-07 1.9240843e-07 9.4761703e-07 -2.7946042e-06 -2001.1257 0 Loop time of 2.44208 on 1 procs for 674 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 = -2000.93910362 -2001.12568334 -2001.12568334 Force two-norm initial, final = 25.754 2.15258e-09 Force max component initial, final = 23.7949 2.00787e-09 Final line search alpha, max atom move = 1 2.00787e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9046 | 1.9046 | 1.9046 | 0.0 | 77.99 Neigh | 0.27927 | 0.27927 | 0.27927 | 0.0 | 11.44 Comm | 0.064377 | 0.064377 | 0.064377 | 0.0 | 2.64 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.04 Other | | 0.1928 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8067 ave 8067 max 8067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 159 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20780 -1999.1895 -1999.1895 13316.828 4395.8282 -2560.7892 38115.445 -1999.1895 0 20800 -1999.4023 -1999.4023 -6258.9414 -6898.7117 -6811.4728 -5066.6397 -1999.4023 0 20900 -1999.4284 -1999.4284 -118.52286 -151.34563 -119.30205 -84.9209 -1999.4284 0 21000 -1999.429 -1999.429 27.791297 19.23968 72.03391 -7.8996987 -1999.429 0 21100 -1999.4291 -1999.4291 -18.585329 -49.939098 10.742727 -16.559615 -1999.4291 0 21200 -1999.4291 -1999.4291 2.1382652 5.940057 3.9620477 -3.4873091 -1999.4291 0 21300 -1999.4291 -1999.4291 0.417872 0.23832581 0.51951467 0.49577553 -1999.4291 0 21400 -1999.4291 -1999.4291 -0.00057049267 0.0011724763 -0.0047381689 0.0018542146 -1999.4291 0 21500 -1999.4291 -1999.4291 -0.00035606341 0.0028723512 -0.013655884 0.009715342 -1999.4291 0 21600 -1999.4291 -1999.4291 -1.7535376e-07 -1.3077306e-06 5.0781164e-07 2.7385765e-07 -1999.4291 0 21659 -1999.4291 -1999.4291 2.5948601e-07 3.0697436e-07 1.8855678e-07 2.829269e-07 -1999.4291 0 Loop time of 3.04608 on 1 procs for 879 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 = -1999.18949253 -1999.42905484 -1999.42905484 Force two-norm initial, final = 29.2264 4.03364e-10 Force max component initial, final = 27.4029 2.20853e-10 Final line search alpha, max atom move = 1 2.20853e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1054 | 2.1054 | 2.1054 | 0.0 | 69.12 Neigh | 0.55719 | 0.55719 | 0.55719 | 0.0 | 18.29 Comm | 0.11106 | 0.11106 | 0.11106 | 0.0 | 3.65 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.04 Other | | 0.271 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 222 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21659 -1997.4732 -1997.4732 13741.202 2718.5124 -1500.0941 40005.189 -1997.4732 0 21700 -1997.7191 -1997.7191 1095.1031 1804.6065 846.40892 634.29374 -1997.7191 0 21800 -1997.7263 -1997.7263 -132.15834 -220.70646 -58.224212 -117.54434 -1997.7263 0 21900 -1997.7266 -1997.7266 34.240891 36.809899 51.038086 14.874688 -1997.7266 0 22000 -1997.7266 -1997.7266 -12.113687 -15.644287 11.273121 -31.969894 -1997.7266 0 22100 -1997.7266 -1997.7266 0.61913554 13.406178 -7.7973347 -3.7514366 -1997.7266 0 22200 -1997.7266 -1997.7266 0.042319088 0.02047971 0.55202078 -0.44554322 -1997.7266 0 22300 -1997.7266 -1997.7266 0.0016361929 0.85819128 -0.40205821 -0.45122449 -1997.7266 0 22336 -1997.7266 -1997.7266 -0.011409398 -0.18471833 0.00075906134 0.14973107 -1997.7266 0 Loop time of 1.78181 on 1 procs for 677 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 = -1997.4732361 -1997.72659404 -1997.72659404 Force two-norm initial, final = 30.4639 0.00018458 Force max component initial, final = 28.7788 0.000132983 Final line search alpha, max atom move = 1 0.000132983 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2306 | 1.2306 | 1.2306 | 0.0 | 69.06 Neigh | 0.34631 | 0.34631 | 0.34631 | 0.0 | 19.44 Comm | 0.063314 | 0.063314 | 0.063314 | 0.0 | 3.55 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.05 Other | | 0.1405 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 248 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22336 -1995.8876 -1995.8876 12849.147 784.80642 -844.1108 38606.745 -1995.8876 0 22400 -1996.1172 -1996.1172 -846.74366 -1153.5556 72.898296 -1459.5737 -1996.1172 0 22500 -1996.1211 -1996.1211 -25.913837 -33.88924 -34.202597 -9.6496753 -1996.1211 0 22600 -1996.1211 -1996.1211 0.48987526 9.6595087 7.3004339 -15.490317 -1996.1211 0 22700 -1996.1212 -1996.1212 -2.460567 -5.3532526 -3.9655086 1.9370603 -1996.1212 0 22800 -1996.1212 -1996.1212 0.20765243 -2.265312 5.2192415 -2.3309722 -1996.1212 0 22900 -1996.1212 -1996.1212 -1.2544917 -1.3435046 -2.6926626 0.27269204 -1996.1212 0 23000 -1996.1212 -1996.1212 -0.94367643 -1.2144534 -2.2535169 0.63694098 -1996.1212 0 23100 -1996.1212 -1996.1212 0.38244399 0.51212024 0.41358449 0.22162725 -1996.1212 0 23200 -1996.1212 -1996.1212 0.0073396764 0.0021089504 0.02128848 -0.0013784008 -1996.1212 0 23300 -1996.1212 -1996.1212 0.00020534043 0.00010950718 0.0002478777 0.00025863642 -1996.1212 0 23400 -1996.1212 -1996.1212 -9.6878548e-07 3.5888742e-06 -5.1400473e-06 -1.3551833e-06 -1996.1212 0 23471 -1996.1212 -1996.1212 -1.0149776e-07 -5.5943519e-09 -9.1285578e-08 -2.0761334e-07 -1996.1212 0 Loop time of 2.5831 on 1 procs for 1135 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 = -1995.88758951 -1996.12115441 -1996.12115441 Force two-norm initial, final = 29.3165 2.62151e-10 Force max component initial, final = 27.7906 1.49439e-10 Final line search alpha, max atom move = 1 1.49439e-10 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9134 | 1.9134 | 1.9134 | 0.0 | 74.07 Neigh | 0.29991 | 0.29991 | 0.29991 | 0.0 | 11.61 Comm | 0.10377 | 0.10377 | 0.10377 | 0.0 | 4.02 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.01 Modify | 0.0014117 | 0.0014117 | 0.0014117 | 0.0 | 0.05 Other | | 0.2643 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 224 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23471 -1994.4699 -1994.4699 11776.883 -142.65045 -418.54508 35891.844 -1994.4699 0 23500 -1994.6545 -1994.6545 -296.08479 268.53147 -1110.1489 -46.636943 -1994.6545 0 23600 -1994.6688 -1994.6688 -89.143422 -255.38697 148.00637 -160.04967 -1994.6688 0 23700 -1994.6695 -1994.6695 -1.2588101 0.90878187 -13.427338 8.742126 -1994.6695 0 23800 -1994.6695 -1994.6695 -0.49331542 -5.1871727 -1.9616479 5.6688744 -1994.6695 0 23812 -1994.6695 -1994.6695 -0.49081479 -0.82343722 0.65803979 -1.3070469 -1994.6695 0 Loop time of 1.0407 on 1 procs for 341 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 = -1994.46986302 -1994.66954574 -1994.66954574 Force two-norm initial, final = 27.2111 0.00168394 Force max component initial, final = 25.8526 0.000941428 Final line search alpha, max atom move = 1 0.000941428 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59859 | 0.59859 | 0.59859 | 0.0 | 57.52 Neigh | 0.33923 | 0.33923 | 0.33923 | 0.0 | 32.60 Comm | 0.045265 | 0.045265 | 0.045265 | 0.0 | 4.35 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.04 Other | | 0.05712 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 145 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23812 -1993.2359 -1993.2359 10479.804 -777.22064 -169.94161 32386.576 -1993.2359 0 23900 -1993.3954 -1993.3954 147.91531 134.36948 233.27988 76.096563 -1993.3954 0 24000 -1993.3964 -1993.3964 21.341351 19.946341 -25.176152 69.253864 -1993.3964 0 24100 -1993.3964 -1993.3964 7.610895 11.290587 14.550058 -3.0079602 -1993.3964 0 24200 -1993.3964 -1993.3964 -4.0897273 -10.681481 2.5408471 -4.1285476 -1993.3964 0 24300 -1993.3964 -1993.3964 0.48707348 0.43814314 1.0723979 -0.049320579 -1993.3964 0 24400 -1993.3964 -1993.3964 -0.095388262 0.8039727 -0.43819621 -0.65194127 -1993.3964 0 24500 -1993.3964 -1993.3964 0.063046861 -0.21576285 0.098847488 0.30605594 -1993.3964 0 24600 -1993.3964 -1993.3964 4.4262449e-05 7.5434901e-05 -0.00029295265 0.0003503051 -1993.3964 0 24700 -1993.3964 -1993.3964 -3.6546239e-07 -9.5303834e-07 -1.2059031e-06 1.0625543e-06 -1993.3964 0 24763 -1993.3964 -1993.3964 5.1270992e-08 1.3099253e-07 1.2493827e-07 -1.0211783e-07 -1993.3964 0 Loop time of 2.37603 on 1 procs for 951 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 = -1993.23592279 -1993.3964255 -1993.3964255 Force two-norm initial, final = 24.5189 1.53208e-10 Force max component initial, final = 23.342 9.4471e-11 Final line search alpha, max atom move = 1 9.4471e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7737 | 1.7737 | 1.7737 | 0.0 | 74.65 Neigh | 0.33676 | 0.33676 | 0.33676 | 0.0 | 14.17 Comm | 0.077293 | 0.077293 | 0.077293 | 0.0 | 3.25 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.04 Other | | 0.1871 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 189 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24763 -1992.1841 -1992.1841 8977.7439 -1100.3794 -32.475413 28066.086 -1992.1841 0 24800 -1992.2999 -1992.2999 -250.37487 4018.0501 -5087.6985 318.52377 -1992.2999 0 24900 -1992.3059 -1992.3059 -20.518724 -1.8550204 -93.939406 34.238255 -1992.3059 0 25000 -1992.306 -1992.306 -16.793724 -15.461196 -18.412663 -16.507313 -1992.306 0 25100 -1992.306 -1992.306 -1.0830735 1.9749849 1.8223963 -7.0466017 -1992.306 0 25200 -1992.306 -1992.306 0.33727177 0.66560434 -0.3355616 0.68177258 -1992.306 0 25300 -1992.306 -1992.306 0.031447824 -0.040171378 0.068341789 0.066173059 -1992.306 0 25400 -1992.306 -1992.306 0.0097192011 0.010774299 0.014173027 0.0042102771 -1992.306 0 25500 -1992.306 -1992.306 -9.1615476e-07 -1.1279306e-05 -1.1566322e-05 2.0097163e-05 -1992.306 0 25553 -1992.306 -1992.306 -1.4597949e-06 -5.4744856e-07 -2.4070488e-07 -3.5912312e-06 -1992.306 0 Loop time of 1.71443 on 1 procs for 790 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.18409737 -1992.3059624 -1992.3059624 Force two-norm initial, final = 21.2481 2.70641e-09 Force max component initial, final = 20.2395 2.58976e-09 Final line search alpha, max atom move = 1 2.58976e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1936 | 1.1936 | 1.1936 | 0.0 | 69.62 Neigh | 0.28654 | 0.28654 | 0.28654 | 0.0 | 16.71 Comm | 0.088389 | 0.088389 | 0.088389 | 0.0 | 5.16 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.05 Other | | 0.1448 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62434 ave 62434 max 62434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62434 Ave neighs/atom = 538.224 Neighbor list builds = 217 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25553 -1991.3035 -1991.3035 7459.9982 -1346.3557 39.137591 23687.213 -1991.3035 0 25600 -1991.3883 -1991.3883 1229.7671 1112.4542 64.263885 2512.5831 -1991.3883 0 25700 -1991.3914 -1991.3914 -135.3091 -311.75778 -99.727743 5.5582182 -1991.3914 0 25800 -1991.3915 -1991.3915 -7.1433925 -23.393741 2.4021946 -0.4386314 -1991.3915 0 25900 -1991.3915 -1991.3915 5.9889863 1.7528817 -2.574816 18.788893 -1991.3915 0 26000 -1991.3915 -1991.3915 2.4851646 5.1573109 4.5910664 -2.2928836 -1991.3915 0 26100 -1991.3915 -1991.3915 0.17286088 0.41105001 0.31566332 -0.20813069 -1991.3915 0 26200 -1991.3915 -1991.3915 0.0060195533 0.0021929003 0.0090052284 0.0068605313 -1991.3915 0 26300 -1991.3915 -1991.3915 -1.9352536e-05 -3.1899954e-05 -3.3580896e-05 7.4232414e-06 -1991.3915 0 26400 -1991.3915 -1991.3915 4.4901407e-08 4.1563538e-08 4.9695383e-08 4.34453e-08 -1991.3915 0 26411 -1991.3915 -1991.3915 -6.0315978e-08 -6.4243871e-08 -1.3076417e-07 1.4060106e-08 -1991.3915 0 Loop time of 1.87693 on 1 procs for 858 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 = -1991.30353074 -1991.3915017 -1991.3915017 Force two-norm initial, final = 17.9405 1.60983e-10 Force max component initial, final = 17.0903 9.43823e-11 Final line search alpha, max atom move = 1 9.43823e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3564 | 1.3564 | 1.3564 | 0.0 | 72.27 Neigh | 0.27203 | 0.27203 | 0.27203 | 0.0 | 14.49 Comm | 0.085527 | 0.085527 | 0.085527 | 0.0 | 4.56 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.05 Other | | 0.1618 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62402 ave 62402 max 62402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62402 Ave neighs/atom = 537.948 Neighbor list builds = 242 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26411 -1990.5841 -1990.5841 5985.3871 -1501.8763 50.078144 19407.959 -1990.5841 0 26500 -1990.6433 -1990.6433 -246.54874 -246.10221 -567.49814 73.954117 -1990.6433 0 26600 -1990.6441 -1990.6441 -44.612781 -7.9786515 -34.719172 -91.140519 -1990.6441 0 26700 -1990.6441 -1990.6441 -1.5962604 -4.634272 -1.3136578 1.1591487 -1990.6441 0 26800 -1990.6441 -1990.6441 3.4767413 4.2811255 6.6686228 -0.51952433 -1990.6441 0 26900 -1990.6441 -1990.6441 -0.14991549 -0.17475939 -1.3418241 1.066837 -1990.6441 0 27000 -1990.6441 -1990.6441 0.00056929972 0.0218599 -0.028792905 0.0086409047 -1990.6441 0 27100 -1990.6441 -1990.6441 -6.283628e-06 1.5710694e-05 0.00018285314 -0.00021741471 -1990.6441 0 27183 -1990.6441 -1990.6441 -5.4396434e-07 2.130633e-06 -4.845825e-06 1.083299e-06 -1990.6441 0 Loop time of 1.50089 on 1 procs for 772 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 = -1990.58408617 -1990.6440771 -1990.6440771 Force two-norm initial, final = 14.7133 3.90823e-09 Force max component initial, final = 14.0088 3.4989e-09 Final line search alpha, max atom move = 1 3.4989e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1286 | 1.1286 | 1.1286 | 0.0 | 75.20 Neigh | 0.18403 | 0.18403 | 0.18403 | 0.0 | 12.26 Comm | 0.052927 | 0.052927 | 0.052927 | 0.0 | 3.53 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.06 Other | | 0.1343 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8067 ave 8067 max 8067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62466 ave 62466 max 62466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62466 Ave neighs/atom = 538.5 Neighbor list builds = 170 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27183 -1990.0179 -1990.0179 4627.6049 -1390.5274 -35.646626 15308.989 -1990.0179 0 27200 -1990.0501 -1990.0501 -814.62464 -663.24246 -1069.947 -710.68445 -1990.0501 0 27300 -1990.0556 -1990.0556 17.7482 -4.0883075 54.050572 3.282334 -1990.0556 0 27400 -1990.0557 -1990.0557 -20.852484 -15.755062 -14.918708 -31.883682 -1990.0557 0 27500 -1990.0557 -1990.0557 -3.790808 -9.9460053 3.1191735 -4.5455923 -1990.0557 0 27600 -1990.0557 -1990.0557 -0.25551874 -0.31346614 -0.23249384 -0.22059625 -1990.0557 0 27671 -1990.0557 -1990.0557 -0.34455015 -0.16119887 -0.65957846 -0.21287313 -1990.0557 0 Loop time of 0.966818 on 1 procs for 488 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 = -1990.01787267 -1990.05567857 -1990.05567857 Force two-norm initial, final = 11.6137 0.000529183 Force max component initial, final = 11.0542 0.000476386 Final line search alpha, max atom move = 1 0.000476386 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65236 | 0.65236 | 0.65236 | 0.0 | 67.48 Neigh | 0.16991 | 0.16991 | 0.16991 | 0.0 | 17.57 Comm | 0.051358 | 0.051358 | 0.051358 | 0.0 | 5.31 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.06 Other | | 0.09254 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62466 ave 62466 max 62466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62466 Ave neighs/atom = 538.5 Neighbor list builds = 140 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27671 -1989.5951 -1989.5951 3573.3378 -874.38718 128.5381 11465.863 -1989.5951 0 27700 -1989.6148 -1989.6148 -727.29586 -374.13538 -386.06406 -1421.6881 -1989.6148 0 27800 -1989.6165 -1989.6165 -76.47654 -10.519214 -195.90136 -23.009041 -1989.6165 0 27900 -1989.6166 -1989.6166 20.003819 51.591689 -20.621261 29.041028 -1989.6166 0 28000 -1989.6166 -1989.6166 -2.7512437 -6.5326971 0.38711767 -2.1081516 -1989.6166 0 28100 -1989.6166 -1989.6166 -0.46737225 -0.65850634 -0.42114558 -0.32246484 -1989.6166 0 28200 -1989.6166 -1989.6166 -0.097808898 -0.09572097 -0.16015149 -0.037554231 -1989.6166 0 28300 -1989.6166 -1989.6166 -0.20193001 -0.2943422 -0.18323153 -0.12821628 -1989.6166 0 28337 -1989.6166 -1989.6166 0.095447208 0.098199428 0.13198263 0.056159564 -1989.6166 0 Loop time of 1.84446 on 1 procs for 666 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 = -1989.59512436 -1989.61655779 -1989.61655779 Force two-norm initial, final = 8.68402 0.000174518 Force max component initial, final = 8.28156 9.53476e-05 Final line search alpha, max atom move = 1 9.53476e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3826 | 1.3826 | 1.3826 | 0.0 | 74.96 Neigh | 0.23809 | 0.23809 | 0.23809 | 0.0 | 12.91 Comm | 0.066109 | 0.066109 | 0.066109 | 0.0 | 3.58 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.05 Other | | 0.1566 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62386 ave 62386 max 62386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62386 Ave neighs/atom = 537.81 Neighbor list builds = 144 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 : 28337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28337 -1989.3114 -1989.3114 2243.7444 -779.26847 29.069499 7481.4321 -1989.3114 0 28400 -1989.3208 -1989.3208 278.68584 16.085476 289.38026 530.59177 -1989.3208 0 28500 -1989.321 -1989.321 -10.412447 -25.223959 -3.1769885 -2.836393 -1989.321 0 28600 -1989.321 -1989.321 -3.4459285 -7.443518 0.49322993 -3.3874974 -1989.321 0 28700 -1989.321 -1989.321 -6.2653971 -12.08696 -4.1076255 -2.6016061 -1989.321 0 28800 -1989.321 -1989.321 0.17330971 0.25956194 0.01559551 0.24477168 -1989.321 0 28900 -1989.321 -1989.321 0.22341832 0.27154322 0.2435529 0.15515885 -1989.321 0 29000 -1989.321 -1989.321 0.10535685 0.20248876 0.12239094 -0.0088091513 -1989.321 0 29100 -1989.321 -1989.321 0.013403632 0.096118603 -0.0090899277 -0.046817779 -1989.321 0 29144 -1989.321 -1989.321 -0.00055255684 -0.0016099874 0.00025098364 -0.00029866678 -1989.321 0 Loop time of 1.87353 on 1 procs for 807 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 = -1989.3113721 -1989.32095966 -1989.32095966 Force two-norm initial, final = 5.68916 1.98457e-06 Force max component initial, final = 5.4049 1.16331e-06 Final line search alpha, max atom move = 1 1.16331e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3841 | 1.3841 | 1.3841 | 0.0 | 73.88 Neigh | 0.16884 | 0.16884 | 0.16884 | 0.0 | 9.01 Comm | 0.10048 | 0.10048 | 0.10048 | 0.0 | 5.36 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.06 Other | | 0.2188 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62402 ave 62402 max 62402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62402 Ave neighs/atom = 537.948 Neighbor list builds = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29144 -1989.1616 -1989.1616 1238.3859 -362.23771 30.335703 4047.0597 -1989.1616 0 29200 -1989.1642 -1989.1642 -300.12009 -344.79493 -377.63436 -177.93098 -1989.1642 0 29300 -1989.1643 -1989.1643 -2.7356922 -1.1206615 -6.1411948 -0.94522035 -1989.1643 0 29400 -1989.1643 -1989.1643 -4.6986442 -7.2648905 -10.464958 3.633916 -1989.1643 0 29500 -1989.1643 -1989.1643 -0.31104968 -1.2019668 -0.28114694 0.54996468 -1989.1643 0 29600 -1989.1643 -1989.1643 1.0551666 0.51181451 2.140517 0.51316822 -1989.1643 0 29700 -1989.1643 -1989.1643 0.0024959756 0.18191428 0.0076683645 -0.18209471 -1989.1643 0 29800 -1989.1643 -1989.1643 -0.004759239 -0.00449135 -0.011119447 0.0013330804 -1989.1643 0 29900 -1989.1643 -1989.1643 -1.9739172e-05 -1.871795e-05 -2.0795612e-05 -1.9703953e-05 -1989.1643 0 30000 -1989.1643 -1989.1643 -1.4292356e-08 -1.28973e-08 5.8230214e-08 -8.8209983e-08 -1989.1643 0 30053 -1989.1643 -1989.1643 9.4220398e-08 1.2846001e-07 1.133151e-07 4.0886084e-08 -1989.1643 0 Loop time of 2.09642 on 1 procs for 909 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.16156328 -1989.16432275 -1989.16432275 Force two-norm initial, final = 3.06707 1.3435e-10 Force max component initial, final = 2.9242 9.28267e-11 Final line search alpha, max atom move = 1 9.28267e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6206 | 1.6206 | 1.6206 | 0.0 | 77.30 Neigh | 0.16024 | 0.16024 | 0.16024 | 0.0 | 7.64 Comm | 0.071134 | 0.071134 | 0.071134 | 0.0 | 3.39 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.06 Other | | 0.243 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62328 ave 62328 max 62328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62328 Ave neighs/atom = 537.31 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30053 -1989.1432 -1989.1432 253.66929 145.69835 16.183327 599.12621 -1989.1432 0 30100 -1989.1432 -1989.1432 -4.4316064 -18.313445 14.595276 -9.5766496 -1989.1432 0 30200 -1989.1432 -1989.1432 2.889113 -0.86123267 2.6424614 6.8861102 -1989.1432 0 30300 -1989.1432 -1989.1432 0.25962268 0.45338077 0.074744484 0.25074279 -1989.1432 0 30400 -1989.1432 -1989.1432 -0.0015988506 0.0068674693 -0.036508838 0.024844817 -1989.1432 0 30500 -1989.1432 -1989.1432 -3.0122741e-07 1.7043663e-06 -1.0114947e-06 -1.5965538e-06 -1989.1432 0 30578 -1989.1432 -1989.1432 -2.4001091e-07 -4.3947632e-07 4.7975566e-07 -7.6031206e-07 -1989.1432 0 Loop time of 1.39793 on 1 procs for 525 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 = -1989.14319138 -1989.14324746 -1989.14324746 Force two-norm initial, final = 0.461803 7.88918e-10 Force max component initial, final = 0.432933 5.49409e-10 Final line search alpha, max atom move = 1 5.49409e-10 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0798 | 1.0798 | 1.0798 | 0.0 | 77.24 Neigh | 0.14 | 0.14 | 0.14 | 0.0 | 10.01 Comm | 0.051013 | 0.051013 | 0.051013 | 0.0 | 3.65 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.05 Other | | 0.1263 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62326 ave 62326 max 62326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62326 Ave neighs/atom = 537.293 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 : 30578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30578 -1989.2557 -1989.2557 -1059.64 144.46239 -317.66163 -3005.7207 -1989.2557 0 30600 -1989.2571 -1989.2571 155.61532 69.008413 258.1331 139.70446 -1989.2571 0 30700 -1989.2572 -1989.2572 10.001159 -7.8780059 28.246004 9.6354807 -1989.2572 0 30800 -1989.2572 -1989.2572 0.67353608 -6.7429668 9.4989138 -0.73533875 -1989.2572 0 30900 -1989.2572 -1989.2572 -0.70953133 -1.240548 -1.1924451 0.30439908 -1989.2572 0 31000 -1989.2572 -1989.2572 0.27048646 0.25509791 0.56328112 -0.0069196508 -1989.2572 0 31100 -1989.2572 -1989.2572 0.19038524 0.20424341 0.058018736 0.30889357 -1989.2572 0 31169 -1989.2572 -1989.2572 0.013460986 -0.18468533 -0.14150438 0.36657266 -1989.2572 0 Loop time of 1.44531 on 1 procs for 591 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 = -1989.25572821 -1989.25724885 -1989.25724885 Force two-norm initial, final = 2.27757 0.000333405 Force max component initial, final = 2.17199 0.00026489 Final line search alpha, max atom move = 1 0.00026489 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0651 | 1.0651 | 1.0651 | 0.0 | 73.70 Neigh | 0.18176 | 0.18176 | 0.18176 | 0.0 | 12.58 Comm | 0.044823 | 0.044823 | 0.044823 | 0.0 | 3.10 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.05 Other | | 0.1526 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62341 ave 62341 max 62341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62341 Ave neighs/atom = 537.422 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31169 -1989.5018 -1989.5018 -1796.5026 609.14572 21.237583 -6019.891 -1989.5018 0 31200 -1989.508 -1989.508 -87.121969 -42.060963 -109.84642 -109.45852 -1989.508 0 31300 -1989.5085 -1989.5085 -155.37336 -238.06766 137.40995 -365.46237 -1989.5085 0 31400 -1989.5085 -1989.5085 4.1779582 12.081794 1.1783686 -0.72628804 -1989.5085 0 31500 -1989.5085 -1989.5085 -5.1139542 -6.4917666 -0.59307746 -8.2570185 -1989.5085 0 31600 -1989.5085 -1989.5085 0.024559628 0.032925156 0.0061569186 0.034596808 -1989.5085 0 31700 -1989.5085 -1989.5085 0.00014463316 0.00035262955 9.0302561e-05 -9.0326323e-06 -1989.5085 0 31728 -1989.5085 -1989.5085 6.9871561e-05 9.8658546e-05 3.1848442e-05 7.9107694e-05 -1989.5085 0 Loop time of 1.56627 on 1 procs for 559 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 = -1989.5017637 -1989.50849086 -1989.50849086 Force two-norm initial, final = 4.57812 9.49845e-08 Force max component initial, final = 4.34979 7.1278e-08 Final line search alpha, max atom move = 1 7.1278e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1078 | 1.1078 | 1.1078 | 0.0 | 70.73 Neigh | 0.21654 | 0.21654 | 0.21654 | 0.0 | 13.83 Comm | 0.075332 | 0.075332 | 0.075332 | 0.0 | 4.81 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.05 Other | | 0.1656 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62389 ave 62389 max 62389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62389 Ave neighs/atom = 537.836 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31728 -1989.8861 -1989.8861 -2976.4542 702.64513 -119.05495 -9512.9529 -1989.8861 0 31800 -1989.9023 -1989.9023 -482.83748 162.09353 -92.779351 -1517.8266 -1989.9023 0 31900 -1989.9025 -1989.9025 7.3240389 5.1231242 29.427335 -12.578343 -1989.9025 0 32000 -1989.9025 -1989.9025 5.6551927 6.4198494 4.4865303 6.0591984 -1989.9025 0 32100 -1989.9025 -1989.9025 -4.0350715 2.0330619 -23.826833 9.6885569 -1989.9025 0 32200 -1989.9025 -1989.9025 -1.9541077 -0.45175939 -3.8078255 -1.6027381 -1989.9025 0 32300 -1989.9025 -1989.9025 -0.092308999 -0.19439302 -0.074779296 -0.0077546784 -1989.9025 0 32400 -1989.9025 -1989.9025 0.0001592611 -0.15055566 0.064112293 0.086921146 -1989.9025 0 32500 -1989.9025 -1989.9025 3.469313e-05 3.8016722e-05 3.2446988e-05 3.361568e-05 -1989.9025 0 32600 -1989.9025 -1989.9025 -5.7845493e-07 -1.4799053e-06 -1.1689099e-06 9.1345046e-07 -1989.9025 0 32700 -1989.9025 -1989.9025 -1.6788116e-07 -1.4187689e-07 -1.2510222e-08 -3.4925636e-07 -1989.9025 0 32787 -1989.9025 -1989.9025 5.6931965e-07 7.667694e-07 6.1783837e-07 3.2335119e-07 -1989.9025 0 Loop time of 2.47539 on 1 procs for 1059 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 = -1989.88605725 -1989.90248435 -1989.90248435 Force two-norm initial, final = 7.2019 7.90014e-10 Force max component initial, final = 6.87291 5.53855e-10 Final line search alpha, max atom move = 1 5.53855e-10 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.927 | 1.927 | 1.927 | 0.0 | 77.85 Neigh | 0.23047 | 0.23047 | 0.23047 | 0.0 | 9.31 Comm | 0.09537 | 0.09537 | 0.09537 | 0.0 | 3.85 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.01 Modify | 0.0014048 | 0.0014048 | 0.0014048 | 0.0 | 0.06 Other | | 0.2208 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62485 ave 62485 max 62485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62485 Ave neighs/atom = 538.664 Neighbor list builds = 166 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 : 32787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32787 -1990.4133 -1990.4133 -3907.5091 991.02038 21.291865 -12734.839 -1990.4133 0 32800 -1990.4373 -1990.4373 -49.794921 880.93995 379.86861 -1410.1933 -1990.4373 0 32900 -1990.4433 -1990.4433 -12.755567 -14.812214 5.1786775 -28.633166 -1990.4433 0 33000 -1990.4433 -1990.4433 -4.2168426 0.41684488 10.13035 -23.197722 -1990.4433 0 33100 -1990.4433 -1990.4433 -4.1075764 -1.4584405 -16.176686 5.3123969 -1990.4433 0 33200 -1990.4433 -1990.4433 17.673405 31.948309 13.516334 7.5555721 -1990.4433 0 33300 -1990.4433 -1990.4433 -0.74887047 -0.657808 -1.1668701 -0.42193331 -1990.4433 0 33400 -1990.4433 -1990.4433 0.0013444881 0.0049243369 0.0086795595 -0.0095704322 -1990.4433 0 33500 -1990.4433 -1990.4433 -2.7554676e-05 0.002205952 0.0052797517 -0.0075683678 -1990.4433 0 33600 -1990.4433 -1990.4433 3.2525069e-07 -1.257627e-06 -4.9441368e-07 2.7277927e-06 -1990.4433 0 33664 -1990.4433 -1990.4433 5.2220796e-07 7.6967239e-08 8.3053978e-07 6.5911687e-07 -1990.4433 0 Loop time of 2.29232 on 1 procs for 877 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 = -1990.41325916 -1990.44331784 -1990.44331784 Force two-norm initial, final = 9.6452 7.69887e-10 Force max component initial, final = 9.19878 5.99779e-10 Final line search alpha, max atom move = 1 5.99779e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7212 | 1.7212 | 1.7212 | 0.0 | 75.08 Neigh | 0.20282 | 0.20282 | 0.20282 | 0.0 | 8.85 Comm | 0.13123 | 0.13123 | 0.13123 | 0.0 | 5.72 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.05 Other | | 0.2357 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62517 ave 62517 max 62517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62517 Ave neighs/atom = 538.94 Neighbor list builds = 159 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33664 -1991.091 -1991.091 -4981.7763 1074.5009 -72.094918 -15947.735 -1991.091 0 33700 -1991.1358 -1991.1358 -1235.2209 -2563.1649 -722.66499 -419.83288 -1991.1358 0 33800 -1991.1391 -1991.1391 -185.32783 -41.437544 -427.74209 -86.803848 -1991.1391 0 33900 -1991.1392 -1991.1392 -11.451364 -9.6566033 -15.731855 -8.9656338 -1991.1392 0 34000 -1991.1392 -1991.1392 4.6302059 22.516535 -5.8541586 -2.7717586 -1991.1392 0 34100 -1991.1392 -1991.1392 9.7064491 7.8547108 12.870624 8.394013 -1991.1392 0 34200 -1991.1392 -1991.1392 -0.62566904 -0.67290034 -1.0901074 -0.11399939 -1991.1392 0 34300 -1991.1392 -1991.1392 -0.46646776 -0.47198615 -0.080029655 -0.84738747 -1991.1392 0 34400 -1991.1392 -1991.1392 -0.030890141 -0.012752789 0.030935462 -0.11085309 -1991.1392 0 34480 -1991.1392 -1991.1392 -0.0053301327 -0.024590449 0.051337763 -0.042737712 -1991.1392 0 Loop time of 1.86187 on 1 procs for 816 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 = -1991.09101073 -1991.13918151 -1991.13918151 Force two-norm initial, final = 12.074 5.21534e-05 Force max component initial, final = 11.5165 3.70616e-05 Final line search alpha, max atom move = 1 3.70616e-05 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2716 | 1.2716 | 1.2716 | 0.0 | 68.30 Neigh | 0.34987 | 0.34987 | 0.34987 | 0.0 | 18.79 Comm | 0.080179 | 0.080179 | 0.080179 | 0.0 | 4.31 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.06 Other | | 0.1589 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62565 ave 62565 max 62565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62565 Ave neighs/atom = 539.353 Neighbor list builds = 225 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34480 -1991.9291 -1991.9291 -5934.1622 1223.2093 21.058845 -19046.755 -1991.9291 0 34500 -1991.9906 -1991.9906 -3831.3769 -3837.2213 -5489.3817 -2167.5277 -1991.9906 0 34600 -1991.9995 -1991.9995 50.081041 427.73185 -207.94335 -69.545374 -1991.9995 0 34700 -1991.9996 -1991.9996 -11.984329 -11.194565 15.091124 -39.849545 -1991.9996 0 34800 -1991.9996 -1991.9996 19.742547 -12.356187 40.510073 31.073756 -1991.9996 0 34900 -1991.9996 -1991.9996 0.15220971 0.25753324 -0.34006355 0.53915944 -1991.9996 0 35000 -1991.9996 -1991.9996 0.063915476 -0.11777243 0.096752441 0.21276642 -1991.9996 0 35100 -1991.9996 -1991.9996 0.002936105 0.0058516484 -0.0020243902 0.0049810568 -1991.9996 0 35200 -1991.9996 -1991.9996 8.3910993e-05 -0.00047396892 0.00071498361 1.0718293e-05 -1991.9996 0 35300 -1991.9996 -1991.9996 -7.9213983e-07 -2.2159693e-07 -1.0831766e-06 -1.0716459e-06 -1991.9996 0 35394 -1991.9996 -1991.9996 -1.1556199e-07 -1.5690676e-07 -5.76564e-08 -1.321228e-07 -1991.9996 0 Loop time of 1.92464 on 1 procs for 914 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.92912 -1991.99959648 -1991.99959648 Force two-norm initial, final = 14.4258 1.6275e-10 Force max component initial, final = 13.7497 1.13218e-10 Final line search alpha, max atom move = 1 1.13218e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3992 | 1.3992 | 1.3992 | 0.0 | 72.70 Neigh | 0.28182 | 0.28182 | 0.28182 | 0.0 | 14.64 Comm | 0.072638 | 0.072638 | 0.072638 | 0.0 | 3.77 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.06 Other | | 0.1696 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 230 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35394 -1992.9362 -1992.9362 -7069.7162 994.2083 -18.841168 -22184.516 -1992.9362 0 35400 -1993.0007 -1993.0007 -6544.2339 -6176.5537 -9038.0168 -4418.131 -1993.0007 0 35500 -1993.0329 -1993.0329 65.972128 899.82682 -352.65809 -349.25234 -1993.0329 0 35600 -1993.0337 -1993.0337 -20.518371 -70.361861 141.81684 -133.01009 -1993.0337 0 35700 -1993.0338 -1993.0338 1.2982956 -2.2582521 -2.1410351 8.294174 -1993.0338 0 35800 -1993.0338 -1993.0338 -0.33144638 2.0626993 1.350589 -4.4076274 -1993.0338 0 35900 -1993.0338 -1993.0338 0.26172164 0.74941801 -0.10246064 0.13820755 -1993.0338 0 36000 -1993.0338 -1993.0338 0.28719691 0.7362933 0.66541745 -0.54012003 -1993.0338 0 36100 -1993.0338 -1993.0338 -0.30799323 -0.2647555 -0.26600357 -0.39322061 -1993.0338 0 36111 -1993.0338 -1993.0338 0.0022648801 0.0085953695 0.090083943 -0.091884672 -1993.0338 0 Loop time of 2.04917 on 1 procs for 717 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 = -1992.93620511 -1993.03378161 -1993.03378161 Force two-norm initial, final = 16.7908 0.000203492 Force max component initial, final = 16.0083 6.63039e-05 Final line search alpha, max atom move = 1 6.63039e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3776 | 1.3776 | 1.3776 | 0.0 | 67.23 Neigh | 0.33346 | 0.33346 | 0.33346 | 0.0 | 16.27 Comm | 0.075654 | 0.075654 | 0.075654 | 0.0 | 3.69 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.04 Other | | 0.2615 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 Neighbor list builds = 159 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36111 -1994.1196 -1994.1196 -8147.1173 729.33796 -55.259333 -25115.43 -1994.1196 0 36200 -1994.247 -1994.247 78.830355 -296.49201 172.62355 360.35952 -1994.247 0 36300 -1994.2479 -1994.2479 26.020131 -11.938162 32.02757 57.970987 -1994.2479 0 36400 -1994.248 -1994.248 0.44597934 -8.6125611 -6.0655854 16.016085 -1994.248 0 36500 -1994.248 -1994.248 -3.8904823 -1.7802073 -5.7883269 -4.1029128 -1994.248 0 36600 -1994.248 -1994.248 -0.89369588 -0.70215168 -1.9169747 -0.061961231 -1994.248 0 36700 -1994.248 -1994.248 -0.51298332 -0.59231163 -0.042002374 -0.90463597 -1994.248 0 36800 -1994.248 -1994.248 -0.091995331 -0.059234656 -0.17081739 -0.045933951 -1994.248 0 36856 -1994.248 -1994.248 0.0024371332 -0.0036298895 0.00076964577 0.010171643 -1994.248 0 Loop time of 1.41964 on 1 procs for 745 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 = -1994.11961326 -1994.24798493 -1994.24798493 Force two-norm initial, final = 19.0105 2.12456e-05 Force max component initial, final = 18.1146 7.3364e-06 Final line search alpha, max atom move = 1 7.3364e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0461 | 1.0461 | 1.0461 | 0.0 | 73.69 Neigh | 0.19117 | 0.19117 | 0.19117 | 0.0 | 13.47 Comm | 0.063424 | 0.063424 | 0.063424 | 0.0 | 4.47 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.06 Other | | 0.1179 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 163 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36856 -1995.4819 -1995.4819 -9085.9473 266.23224 225.84695 -27749.921 -1995.4819 0 36900 -1995.6357 -1995.6357 643.01811 -389.57608 1442.6716 875.95881 -1995.6357 0 37000 -1995.6421 -1995.6421 13.652035 39.666421 125.86072 -124.57104 -1995.6421 0 37100 -1995.6422 -1995.6422 -39.294065 -96.37956 -47.631627 26.128992 -1995.6422 0 37200 -1995.6422 -1995.6422 -13.999931 -46.978222 -4.5768858 9.555316 -1995.6422 0 37300 -1995.6422 -1995.6422 -0.98064793 -2.5469293 -1.1248665 0.72985203 -1995.6422 0 37400 -1995.6422 -1995.6422 0.0549315 0.7218791 -0.77370039 0.21661578 -1995.6422 0 37500 -1995.6422 -1995.6422 0.00018145732 0.002825383 -0.00082328207 -0.001457729 -1995.6422 0 37600 -1995.6422 -1995.6422 8.6274945e-06 -0.00025666371 8.3683706e-05 0.00019886249 -1995.6422 0 37700 -1995.6422 -1995.6422 3.993119e-09 7.8101537e-09 1.6542007e-07 -1.6125087e-07 -1995.6422 0 37735 -1995.6422 -1995.6422 -5.6669688e-08 -1.3373661e-07 -1.8610917e-08 -1.7661542e-08 -1995.6422 0 Loop time of 1.65652 on 1 procs for 879 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 = -1995.48194932 -1995.64217624 -1995.64217624 Force two-norm initial, final = 21.013 1.0464e-10 Force max component initial, final = 20.0038 9.63394e-11 Final line search alpha, max atom move = 1 9.63394e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2174 | 1.2174 | 1.2174 | 0.0 | 73.49 Neigh | 0.22358 | 0.22358 | 0.22358 | 0.0 | 13.50 Comm | 0.060892 | 0.060892 | 0.060892 | 0.0 | 3.68 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.06 Other | | 0.1535 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 206 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37735 -1997.0098 -1997.0098 -10019.504 -591.28166 417.85831 -29885.087 -1997.0098 0 37800 -1997.1952 -1997.1952 -548.34563 -125.13809 -634.73654 -885.16224 -1997.1952 0 37900 -1997.1997 -1997.1997 68.369295 152.76245 180.86468 -128.51925 -1997.1997 0 38000 -1997.1999 -1997.1999 108.00835 256.79991 -40.941777 108.16691 -1997.1999 0 38100 -1997.1999 -1997.1999 -2.7039714 -7.1760506 -3.8355605 2.8996968 -1997.1999 0 38200 -1997.1999 -1997.1999 -0.84843736 -0.36830005 -0.64889972 -1.5281123 -1997.1999 0 38300 -1997.1999 -1997.1999 -0.14390226 -0.34098098 0.41010157 -0.50082737 -1997.1999 0 38400 -1997.1999 -1997.1999 0.055801275 0.052121838 0.053236022 0.062045966 -1997.1999 0 38500 -1997.1999 -1997.1999 0.01824774 -0.093714242 0.056733746 0.091723717 -1997.1999 0 38600 -1997.1999 -1997.1999 2.2859995e-05 6.0071344e-06 -1.5550936e-05 7.8123787e-05 -1997.1999 0 38700 -1997.1999 -1997.1999 6.0601796e-07 2.2356901e-07 3.9843809e-08 1.5546411e-06 -1997.1999 0 38762 -1997.1999 -1997.1999 6.2516707e-07 7.403975e-07 7.0888078e-07 4.2622295e-07 -1997.1999 0 Loop time of 1.77088 on 1 procs for 1027 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.00975461 -1997.19994674 -1997.19994674 Force two-norm initial, final = 22.651 8.62545e-10 Force max component initial, final = 21.5302 5.33013e-10 Final line search alpha, max atom move = 1 5.33013e-10 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3309 | 1.3309 | 1.3309 | 0.0 | 75.15 Neigh | 0.20923 | 0.20923 | 0.20923 | 0.0 | 11.82 Comm | 0.068063 | 0.068063 | 0.068063 | 0.0 | 3.84 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 0.07 Other | | 0.1612 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 208 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38762 -1998.6663 -1998.6663 -10498.013 -1488.2145 952.63561 -30958.459 -1998.6663 0 38800 -1998.8621 -1998.8621 -503.79096 -793.29123 -1292.7503 574.66863 -1998.8621 0 38900 -1998.8756 -1998.8756 -280.06492 -316.67663 -382.99258 -140.52555 -1998.8756 0 39000 -1998.8757 -1998.8757 8.7384027 10.69862 21.470093 -5.9535042 -1998.8757 0 39100 -1998.8757 -1998.8757 11.913371 48.198975 -5.4311249 -7.027736 -1998.8757 0 39200 -1998.8757 -1998.8757 -2.2292824 -3.6619288 -8.4267738 5.4008553 -1998.8757 0 39300 -1998.8757 -1998.8757 -0.40968921 -2.121912 2.4661233 -1.5732789 -1998.8757 0 39400 -1998.8757 -1998.8757 0.41712677 0.77721388 0.36106573 0.11310072 -1998.8757 0 39500 -1998.8757 -1998.8757 0.0025870282 0.010438944 -0.0016677286 -0.0010101309 -1998.8757 0 39600 -1998.8757 -1998.8757 2.5787986e-05 2.447045e-05 2.7457127e-05 2.5436382e-05 -1998.8757 0 39700 -1998.8757 -1998.8757 -1.7615498e-08 1.1770201e-07 -1.8336806e-07 1.2819552e-08 -1998.8757 0 39740 -1998.8757 -1998.8757 6.6456027e-08 2.2873702e-08 3.2927526e-08 1.4356685e-07 -1998.8757 0 Loop time of 1.6956 on 1 procs for 978 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.66627019 -1998.87573954 -1998.87573954 Force two-norm initial, final = 23.5207 1.26778e-10 Force max component initial, final = 22.2894 1.03373e-10 Final line search alpha, max atom move = 1 1.03373e-10 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.259 | 1.259 | 1.259 | 0.0 | 74.25 Neigh | 0.21991 | 0.21991 | 0.21991 | 0.0 | 12.97 Comm | 0.065067 | 0.065067 | 0.065067 | 0.0 | 3.84 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.06 Other | | 0.1502 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 199 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 : 39740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39740 -2000.3718 -2000.3718 -10568.017 -2827.4943 1672.8729 -30549.43 -2000.3718 0 39800 -2000.576 -2000.576 1046.2979 -19.721077 5941.5912 -2782.9765 -2000.576 0 39900 -2000.5812 -2000.5812 27.57093 103.98565 -14.729774 -6.5430821 -2000.5812 0 40000 -2000.5813 -2000.5813 3.1449505 3.6127093 11.343333 -5.5211913 -2000.5813 0 40100 -2000.5813 -2000.5813 15.804239 19.243695 3.11235 25.056673 -2000.5813 0 40200 -2000.5813 -2000.5813 1.2989968 -2.9112995 18.247834 -11.439544 -2000.5813 0 40300 -2000.5813 -2000.5813 -4.6742626 -5.0162144 -5.2965345 -3.7100389 -2000.5813 0 40400 -2000.5813 -2000.5813 -0.070476945 -0.16310505 -0.0023192774 -0.046006503 -2000.5813 0 40500 -2000.5813 -2000.5813 -4.5503623e-07 -1.6333803e-05 1.2488549e-05 2.4801457e-06 -2000.5813 0 40585 -2000.5813 -2000.5813 1.1033702e-07 1.7243492e-07 7.0120837e-08 8.8455287e-08 -2000.5813 0 Loop time of 1.5521 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 = -2000.37178639 -2000.58132301 -2000.58132301 Force two-norm initial, final = 23.3241 1.72144e-10 Force max component initial, final = 21.9809 1.2398e-10 Final line search alpha, max atom move = 1 1.2398e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0813 | 1.0813 | 1.0813 | 0.0 | 69.67 Neigh | 0.27713 | 0.27713 | 0.27713 | 0.0 | 17.86 Comm | 0.062961 | 0.062961 | 0.062961 | 0.0 | 4.06 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.06 Other | | 0.1296 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 251 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40585 -2001.9949 -2001.9949 -9996.2529 -4440.7046 2553.1884 -28101.243 -2001.9949 0 40600 -2002.1454 -2002.1454 -5028.4343 -7209.3336 -2430.4796 -5445.4898 -2002.1454 0 40700 -2002.1718 -2002.1718 161.22543 72.138072 194.50109 217.03711 -2002.1718 0 40800 -2002.1722 -2002.1722 -7.0568259 -6.0691785 -6.071884 -9.0294153 -2002.1722 0 40900 -2002.1722 -2002.1722 -4.6013286 -5.6655303 -6.865359 -1.2730964 -2002.1722 0 41000 -2002.1722 -2002.1722 -0.85995009 -0.60771926 -3.8768847 1.9047536 -2002.1722 0 41100 -2002.1722 -2002.1722 0.1451387 0.062551774 0.3090074 0.063856907 -2002.1722 0 41200 -2002.1722 -2002.1722 0.52126454 -0.41124251 1.0840127 0.89102345 -2002.1722 0 41300 -2002.1722 -2002.1722 0.04742497 0.23881472 -0.26934893 0.17280912 -2002.1722 0 41400 -2002.1722 -2002.1722 0.016241598 0.066093547 0.035138608 -0.052507361 -2002.1722 0 41500 -2002.1722 -2002.1722 -0.00024230723 -0.0010107794 -0.0010843366 0.0013681943 -2002.1722 0 41600 -2002.1722 -2002.1722 -5.9680699e-07 8.2575375e-06 -1.0705301e-05 6.5734203e-07 -2002.1722 0 41700 -2002.1722 -2002.1722 5.0482597e-07 1.2248616e-06 3.3803898e-06 -3.0907735e-06 -2002.1722 0 41738 -2002.1722 -2002.1722 -9.165495e-08 -2.3378852e-07 -4.3830263e-08 2.6539318e-09 -2002.1722 0 Loop time of 1.96176 on 1 procs for 1153 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 = -2001.99492929 -2002.1721985 -2002.1721985 Force two-norm initial, final = 21.6741 1.8248e-10 Force max component initial, final = 20.2069 1.68008e-10 Final line search alpha, max atom move = 1 1.68008e-10 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4943 | 1.4943 | 1.4943 | 0.0 | 76.17 Neigh | 0.21831 | 0.21831 | 0.21831 | 0.0 | 11.13 Comm | 0.072749 | 0.072749 | 0.072749 | 0.0 | 3.71 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.02 Modify | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 0.06 Other | | 0.1749 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 186 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41738 -2003.3445 -2003.3445 -8226.8519 -6126.5115 4068.3226 -22622.367 -2003.3445 0 41800 -2003.4569 -2003.4569 105.33472 -97.244574 27.804765 385.44397 -2003.4569 0 41900 -2003.4589 -2003.4589 36.741864 38.010922 23.971939 48.24273 -2003.4589 0 42000 -2003.459 -2003.459 -19.458211 -47.308242 -38.407932 27.341542 -2003.459 0 42100 -2003.459 -2003.459 1.4319973 1.4032959 1.320273 1.5724229 -2003.459 0 42200 -2003.459 -2003.459 -0.025468637 -0.13463899 0.24261473 -0.18438165 -2003.459 0 42300 -2003.459 -2003.459 0.0018965851 0.0094346761 -0.0034910317 -0.00025388902 -2003.459 0 42400 -2003.459 -2003.459 0.00050834847 0.00057466617 4.6861732e-05 0.0009035175 -2003.459 0 42446 -2003.459 -2003.459 1.3683682e-06 -9.1139099e-05 -0.0001262369 0.0002214811 -2003.459 0 Loop time of 1.41883 on 1 procs for 708 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.3445221 -2003.45898116 -2003.45898116 Force two-norm initial, final = 18.0065 1.95295e-07 Force max component initial, final = 16.2582 1.59192e-07 Final line search alpha, max atom move = 1 1.59192e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0385 | 1.0385 | 1.0385 | 0.0 | 73.19 Neigh | 0.21467 | 0.21467 | 0.21467 | 0.0 | 15.13 Comm | 0.052202 | 0.052202 | 0.052202 | 0.0 | 3.68 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.06 Other | | 0.1125 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 195 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42446 -2004.2225 -2004.2225 -5357.3566 -7624.6033 5815.402 -14262.868 -2004.2225 0 42500 -2004.2652 -2004.2652 116.30056 282.8197 -1450.0856 1516.1676 -2004.2652 0 42600 -2004.2681 -2004.2681 17.591855 28.524897 11.772417 12.478251 -2004.2681 0 42700 -2004.2682 -2004.2682 18.84754 23.857352 24.485433 8.1998361 -2004.2682 0 42800 -2004.2682 -2004.2682 -12.557469 -2.4886212 -30.522933 -4.660854 -2004.2682 0 42887 -2004.2682 -2004.2682 0.22504746 0.078946719 0.39436691 0.20182876 -2004.2682 0 Loop time of 0.917318 on 1 procs for 441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.22246797 -2004.26820054 -2004.26820054 Force two-norm initial, final = 12.8682 0.000778741 Force max component initial, final = 10.2461 0.000283162 Final line search alpha, max atom move = 1 0.000283162 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57919 | 0.57919 | 0.57919 | 0.0 | 63.14 Neigh | 0.22889 | 0.22889 | 0.22889 | 0.0 | 24.95 Comm | 0.038349 | 0.038349 | 0.038349 | 0.0 | 4.18 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.05 Other | | 0.07028 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 206 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42887 -2004.5189 -2004.5189 -1707.9757 -7913.527 7370.8397 -4581.2398 -2004.5189 0 42900 -2004.524 -2004.524 -189.48309 -35.14241 -21.673019 -511.63384 -2004.524 0 43000 -2004.5248 -2004.5248 50.890929 94.248016 44.162515 14.262255 -2004.5248 0 43100 -2004.5249 -2004.5249 -4.9047139 -9.4634551 -3.5955165 -1.6551699 -2004.5249 0 43200 -2004.5249 -2004.5249 0.87021589 -1.3142075 4.4068253 -0.48197014 -2004.5249 0 43300 -2004.5249 -2004.5249 -0.11757365 0.20754598 -0.08703417 -0.47323275 -2004.5249 0 43400 -2004.5249 -2004.5249 0.027450496 0.043386898 -0.043725636 0.082690225 -2004.5249 0 43500 -2004.5249 -2004.5249 0.00083911254 0.0015545017 0.00044136232 0.0005214736 -2004.5249 0 43600 -2004.5249 -2004.5249 1.1405989e-06 8.4842422e-07 1.4675345e-06 1.1058381e-06 -2004.5249 0 43700 -2004.5249 -2004.5249 4.2700804e-07 5.9974633e-07 4.7725666e-07 2.0402112e-07 -2004.5249 0 43711 -2004.5249 -2004.5249 -1.7399176e-07 -1.0850661e-07 -2.5032003e-07 -1.6314866e-07 -2004.5249 0 Loop time of 1.35041 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 = -2004.51891588 -2004.52487618 -2004.52487618 Force two-norm initial, final = 8.51693 2.41632e-10 Force max component initial, final = 5.68342 1.79713e-10 Final line search alpha, max atom move = 1 1.79713e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0562 | 1.0562 | 1.0562 | 0.0 | 78.21 Neigh | 0.11876 | 0.11876 | 0.11876 | 0.0 | 8.79 Comm | 0.050191 | 0.050191 | 0.050191 | 0.0 | 3.72 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.06 Other | | 0.1242 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 116 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 : 43711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43711 -2004.4426 -2004.4426 561.16787 105.3242 85.355312 1492.8241 -2004.4426 0 43800 -2004.4431 -2004.4431 -32.454058 -10.08129 -18.365173 -68.915709 -2004.4431 0 43900 -2004.4431 -2004.4431 -0.31662744 -1.0896892 -0.64915118 0.78895803 -2004.4431 0 44000 -2004.4431 -2004.4431 0.14070102 -0.15523178 0.12315616 0.45417867 -2004.4431 0 44100 -2004.4431 -2004.4431 0.69883327 1.0438057 0.4323211 0.620373 -2004.4431 0 44160 -2004.4431 -2004.4431 0.044928735 0.207363 0.02432344 -0.096900236 -2004.4431 0 Loop time of 0.756539 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.44263157 -2004.44309786 -2004.44309786 Force two-norm initial, final = 1.14321 0.000165879 Force max component initial, final = 1.07205 0.000148919 Final line search alpha, max atom move = 1 0.000148919 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58164 | 0.58164 | 0.58164 | 0.0 | 76.88 Neigh | 0.072984 | 0.072984 | 0.072984 | 0.0 | 9.65 Comm | 0.029204 | 0.029204 | 0.029204 | 0.0 | 3.86 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.07 Other | | 0.07207 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44160 -2004.1952 -2004.1952 1692.051 -7599.0836 8166.1309 4509.1057 -2004.1952 0 44200 -2004.2005 -2004.2005 -174.36855 -95.974992 -381.73546 -45.395189 -2004.2005 0 44300 -2004.2008 -2004.2008 -26.928469 -24.749955 -12.417158 -43.618295 -2004.2008 0 44400 -2004.2008 -2004.2008 0.40647043 14.579966 -5.1255499 -8.2350048 -2004.2008 0 44500 -2004.2008 -2004.2008 -5.1792467 -10.007045 2.3875743 -7.9182699 -2004.2008 0 44600 -2004.2008 -2004.2008 -0.17000321 -0.41159142 -0.46815748 0.36973927 -2004.2008 0 44700 -2004.2008 -2004.2008 -0.018130565 -0.0085136601 -0.030551672 -0.015326364 -2004.2008 0 44800 -2004.2008 -2004.2008 -0.0003902775 0.00081473632 -0.0012208172 -0.00076475168 -2004.2008 0 44900 -2004.2008 -2004.2008 -1.7943052e-07 1.0235556e-05 -8.2279436e-06 -2.5459043e-06 -2004.2008 0 44970 -2004.2008 -2004.2008 -1.2733465e-08 -1.2599701e-07 -9.0040592e-08 1.7783721e-07 -2004.2008 0 Loop time of 1.94729 on 1 procs for 810 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.19516435 -2004.20079367 -2004.20079367 Force two-norm initial, final = 8.7184 1.73018e-10 Force max component initial, final = 5.86453 1.27711e-10 Final line search alpha, max atom move = 1 1.27711e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5278 | 1.5278 | 1.5278 | 0.0 | 78.46 Neigh | 0.15018 | 0.15018 | 0.15018 | 0.0 | 7.71 Comm | 0.066745 | 0.066745 | 0.066745 | 0.0 | 3.43 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.05 Other | | 0.2015 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 110 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 : 44970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44970 -2003.6304 -2003.6304 3938.9433 -6745.9667 8198.0702 10364.726 -2003.6304 0 45000 -2003.6508 -2003.6508 -583.59564 -2405.7799 -793.92346 1448.9165 -2003.6508 0 45100 -2003.6528 -2003.6528 17.485751 13.402305 24.862996 14.191953 -2003.6528 0 45200 -2003.6528 -2003.6528 4.9837087 -12.310294 27.700578 -0.4391574 -2003.6528 0 45300 -2003.6528 -2003.6528 1.6332818 1.5177616 2.0027072 1.3793767 -2003.6528 0 45400 -2003.6528 -2003.6528 0.38143595 1.0447812 -0.19838314 0.29790983 -2003.6528 0 45500 -2003.6528 -2003.6528 0.22241519 -0.0043616442 1.1107778 -0.4391706 -2003.6528 0 45600 -2003.6528 -2003.6528 -0.13558674 -0.057608513 -0.32994686 -0.019204845 -2003.6528 0 45700 -2003.6528 -2003.6528 -0.032956383 -0.032128652 -0.020865478 -0.04587502 -2003.6528 0 45800 -2003.6528 -2003.6528 -0.0026603185 -0.010041899 0.010488421 -0.008427478 -2003.6528 0 45809 -2003.6528 -2003.6528 0.0073607707 0.0062958599 0.0058775355 0.0099089167 -2003.6528 0 Loop time of 2.12028 on 1 procs for 839 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 = -2003.63041621 -2003.65279477 -2003.65279477 Force two-norm initial, final = 10.984 1.02439e-05 Force max component initial, final = 7.444 7.11627e-06 Final line search alpha, max atom move = 1 7.11627e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4441 | 1.4441 | 1.4441 | 0.0 | 68.11 Neigh | 0.37386 | 0.37386 | 0.37386 | 0.0 | 17.63 Comm | 0.092347 | 0.092347 | 0.092347 | 0.0 | 4.36 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.016616 | 0.016616 | 0.016616 | 0.0 | 0.78 Other | | 0.1932 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 162 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45809 -2002.9421 -2002.9421 5200.3492 -5361.9753 7634.6047 13328.418 -2002.9421 0 45900 -2002.976 -2002.976 572.41196 678.35768 636.00013 402.87806 -2002.976 0 46000 -2002.9762 -2002.9762 -14.996144 -0.23009481 -16.591185 -28.167151 -2002.9762 0 46100 -2002.9762 -2002.9762 7.9570988 13.987301 9.2246097 0.65938581 -2002.9762 0 46200 -2002.9762 -2002.9762 0.067527043 0.16665042 -0.013800034 0.04973074 -2002.9762 0 46300 -2002.9762 -2002.9762 -0.23661508 -0.0040092342 -0.33254018 -0.37329582 -2002.9762 0 46400 -2002.9762 -2002.9762 -0.13256322 -0.33574237 0.11076251 -0.17270979 -2002.9762 0 46500 -2002.9762 -2002.9762 -0.074437944 -0.077140649 -0.11133634 -0.034836845 -2002.9762 0 46600 -2002.9762 -2002.9762 -0.0058896209 0.017682439 -0.034524066 -0.00082723593 -2002.9762 0 46700 -2002.9762 -2002.9762 -0.0037491474 0.0059870777 -0.01749825 0.00026373029 -2002.9762 0 46800 -2002.9762 -2002.9762 -0.004648119 -0.0030289098 -0.0071734385 -0.0037420085 -2002.9762 0 46900 -2002.9762 -2002.9762 -0.0068466666 -0.0070528387 -0.0064348061 -0.0070523549 -2002.9762 0 46992 -2002.9762 -2002.9762 2.1196999e-07 -6.0468293e-07 1.3841418e-06 -1.4354888e-07 -2002.9762 0 Loop time of 1.92673 on 1 procs for 1183 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.94207314 -2002.97619437 -2002.97619437 Force two-norm initial, final = 12.1549 1.12063e-09 Force max component initial, final = 9.57417 9.94361e-10 Final line search alpha, max atom move = 1 9.94361e-10 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5101 | 1.5101 | 1.5101 | 0.0 | 78.38 Neigh | 0.15834 | 0.15834 | 0.15834 | 0.0 | 8.22 Comm | 0.072972 | 0.072972 | 0.072972 | 0.0 | 3.79 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0013063 | 0.0013063 | 0.0013063 | 0.0 | 0.07 Other | | 0.1837 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 149 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46992 -2002.2697 -2002.2697 5267.8075 -4384.4077 6565.7456 13622.085 -2002.2697 0 47000 -2002.2932 -2002.2932 681.24076 1440.7054 -691.73195 1294.7489 -2002.2932 0 47100 -2002.3037 -2002.3037 183.29732 69.758657 325.0235 155.1098 -2002.3037 0 47200 -2002.3038 -2002.3038 17.619256 41.451265 40.986495 -29.579993 -2002.3038 0 47300 -2002.3038 -2002.3038 1.0010066 0.60874445 1.2152602 1.1790152 -2002.3038 0 47400 -2002.3038 -2002.3038 -0.11726133 -0.35649191 1.146854 -1.142146 -2002.3038 0 47500 -2002.3038 -2002.3038 0.30473093 0.7804011 0.024409618 0.10938208 -2002.3038 0 47600 -2002.3038 -2002.3038 -0.064929913 -0.12754596 0.094178754 -0.16142253 -2002.3038 0 47700 -2002.3038 -2002.3038 -0.0020838008 0.044295698 -0.026502062 -0.024045038 -2002.3038 0 47800 -2002.3038 -2002.3038 7.9317593e-05 0.0057613738 -0.00510278 -0.00042064111 -2002.3038 0 47900 -2002.3038 -2002.3038 1.1358471e-06 -9.0424986e-07 -3.5573596e-07 4.667527e-06 -2002.3038 0 47968 -2002.3038 -2002.3038 1.2675104e-07 -3.4810533e-07 5.5414304e-07 1.7421541e-07 -2002.3038 0 Loop time of 1.63146 on 1 procs for 976 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.26973347 -2002.30379629 -2002.30379629 Force two-norm initial, final = 11.7956 4.9025e-10 Force max component initial, final = 9.78738 3.98206e-10 Final line search alpha, max atom move = 1 3.98206e-10 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2425 | 1.2425 | 1.2425 | 0.0 | 76.16 Neigh | 0.17093 | 0.17093 | 0.17093 | 0.0 | 10.48 Comm | 0.063884 | 0.063884 | 0.063884 | 0.0 | 3.92 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.02 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.07 Other | | 0.1527 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 160 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47968 -2001.6927 -2001.6927 4322.7487 -3456.9998 4991.2305 11434.015 -2001.6927 0 48000 -2001.7158 -2001.7158 -1208.688 -736.69421 -1259.4832 -1629.8866 -2001.7158 0 48100 -2001.7178 -2001.7178 -27.257499 -7.5647482 7.0655691 -81.273318 -2001.7178 0 48200 -2001.7179 -2001.7179 -114.35876 -187.35038 -33.366619 -122.35928 -2001.7179 0 48300 -2001.7179 -2001.7179 -2.2365967 -3.6492489 -8.8312776 5.7707363 -2001.7179 0 48400 -2001.7179 -2001.7179 -1.0872083 -2.8144255 0.78692601 -1.2341253 -2001.7179 0 48500 -2001.7179 -2001.7179 -0.37691391 -0.48661869 -0.45461041 -0.18951263 -2001.7179 0 48600 -2001.7179 -2001.7179 -0.36830486 -0.099884633 -0.42032917 -0.58470077 -2001.7179 0 48700 -2001.7179 -2001.7179 -0.038524846 -0.19330177 -0.01556047 0.093287701 -2001.7179 0 48800 -2001.7179 -2001.7179 -4.5321105e-06 4.8383212e-05 -2.4724781e-05 -3.7254763e-05 -2001.7179 0 48807 -2001.7179 -2001.7179 2.0428507e-05 2.4551596e-05 4.8038841e-07 3.6253538e-05 -2001.7179 0 Loop time of 1.56626 on 1 procs for 839 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 = -2001.69266271 -2001.7178791 -2001.7178791 Force two-norm initial, final = 9.74205 4.16572e-08 Force max component initial, final = 8.21719 2.6053e-08 Final line search alpha, max atom move = 1 2.6053e-08 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1108 | 1.1108 | 1.1108 | 0.0 | 70.92 Neigh | 0.26713 | 0.26713 | 0.26713 | 0.0 | 17.06 Comm | 0.055122 | 0.055122 | 0.055122 | 0.0 | 3.52 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.06 Other | | 0.132 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 152 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48807 -2001.2523 -2001.2523 3431.3398 -2385.0306 3772.9418 8906.108 -2001.2523 0 48900 -2001.2673 -2001.2673 -64.935598 -85.807392 -50.696653 -58.302749 -2001.2673 0 49000 -2001.2674 -2001.2674 2.7155495 5.1528961 13.749862 -10.756109 -2001.2674 0 49100 -2001.2674 -2001.2674 1.0830696 0.18496336 2.0216696 1.0425758 -2001.2674 0 49200 -2001.2674 -2001.2674 0.24731124 0.9724568 -0.13478773 -0.095735342 -2001.2674 0 49300 -2001.2674 -2001.2674 0.016197468 0.01262137 0.020539659 0.015431374 -2001.2674 0 49400 -2001.2674 -2001.2674 0.00051902567 0.00069632739 0.0020335912 -0.0011728416 -2001.2674 0 49500 -2001.2674 -2001.2674 0.001272975 0.0017220352 0.00059540232 0.0015014875 -2001.2674 0 49596 -2001.2674 -2001.2674 -8.9415642e-07 -1.5012122e-06 4.6276126e-07 -1.6440183e-06 -2001.2674 0 Loop time of 1.33867 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.25228724 -2001.26736368 -2001.26736368 Force two-norm initial, final = 7.49471 1.65482e-09 Force max component initial, final = 6.40175 1.1817e-09 Final line search alpha, max atom move = 1 1.1817e-09 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0044 | 1.0044 | 1.0044 | 0.0 | 75.03 Neigh | 0.15914 | 0.15914 | 0.15914 | 0.0 | 11.89 Comm | 0.051462 | 0.051462 | 0.051462 | 0.0 | 3.84 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.06 Other | | 0.1226 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 151 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49596 -2000.9741 -2000.9741 2157.4403 -1395.4195 2217.3514 5650.3889 -2000.9741 0 49600 -2000.9759 -2000.9759 -4737.0537 -8135.9848 -6851.0584 775.88202 -2000.9759 0 49700 -2000.9802 -2000.9802 48.259318 459.76669 -241.32803 -73.660707 -2000.9802 0 49800 -2000.9802 -2000.9802 5.5671067 3.9207186 7.9031887 4.8774127 -2000.9802 0 49900 -2000.9802 -2000.9802 2.7544634 2.2500005 3.3219867 2.691403 -2000.9802 0 50000 -2000.9802 -2000.9802 0.065345131 0.39104847 -0.18645326 -0.0085598206 -2000.9802 0 50100 -2000.9802 -2000.9802 0.092260807 -0.028516698 0.27912936 0.026169762 -2000.9802 0 50200 -2000.9802 -2000.9802 0.068390073 -0.21928382 0.12161492 0.30283912 -2000.9802 0 50300 -2000.9802 -2000.9802 0.0022934482 0.10606815 -0.10582012 0.0066323162 -2000.9802 0 50400 -2000.9802 -2000.9802 0.00091865301 0.0013241553 0.0018640784 -0.00043227459 -2000.9802 0 50500 -2000.9802 -2000.9802 6.7058022e-05 4.8505619e-05 0.00060488032 -0.00045221187 -2000.9802 0 50600 -2000.9802 -2000.9802 -3.7322165e-05 0.00010607101 0.00032846611 -0.00054650361 -2000.9802 0 50700 -2000.9802 -2000.9802 -5.8977663e-06 -5.6181672e-06 -6.8930883e-06 -5.1820433e-06 -2000.9802 0 50796 -2000.9802 -2000.9802 1.5004441e-08 3.1238252e-08 1.9051789e-08 -5.2767197e-09 -2000.9802 0 Loop time of 1.96879 on 1 procs for 1200 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.97406968 -2000.98023747 -2000.98023747 Force two-norm initial, final = 4.69299 4.05409e-11 Force max component initial, final = 4.06217 2.24608e-11 Final line search alpha, max atom move = 1 2.24608e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5807 | 1.5807 | 1.5807 | 0.0 | 80.29 Neigh | 0.11702 | 0.11702 | 0.11702 | 0.0 | 5.94 Comm | 0.072575 | 0.072575 | 0.072575 | 0.0 | 3.69 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.02 Modify | 0.0013425 | 0.0013425 | 0.0013425 | 0.0 | 0.07 Other | | 0.1968 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 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 : 50796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50796 -2000.867 -2000.867 784.68608 -646.50559 827.82547 2172.7383 -2000.867 0 50800 -2000.8673 -2000.8673 -2099.748 -3412.8568 -2873.4309 -12.956409 -2000.8673 0 50900 -2000.868 -2000.868 13.819479 20.81166 7.7422639 12.904513 -2000.868 0 51000 -2000.868 -2000.868 2.4679316 10.831428 -8.2229068 4.7952732 -2000.868 0 51100 -2000.868 -2000.868 0.2072509 0.5735368 0.38915818 -0.34094227 -2000.868 0 51200 -2000.868 -2000.868 0.080414277 0.041669579 0.19283242 0.006740827 -2000.868 0 51300 -2000.868 -2000.868 -0.0028426346 -0.0044124947 0.00039323381 -0.004508643 -2000.868 0 51400 -2000.868 -2000.868 -5.8640009e-05 -0.00027496561 5.0036254e-05 4.9009332e-05 -2000.868 0 51500 -2000.868 -2000.868 -1.2438001e-06 -3.2166741e-05 1.9882727e-05 8.552614e-06 -2000.868 0 51600 -2000.868 -2000.868 -1.2696888e-07 -3.796261e-07 -1.1538462e-07 1.1410408e-07 -2000.868 0 51659 -2000.868 -2000.868 3.4023572e-07 4.3668385e-08 5.4038567e-07 4.3665311e-07 -2000.868 0 Loop time of 1.40963 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 = -2000.8670267 -2000.86797855 -2000.86797855 Force two-norm initial, final = 1.82071 5.70725e-10 Force max component initial, final = 1.56218 3.88546e-10 Final line search alpha, max atom move = 1 3.88546e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1122 | 1.1122 | 1.1122 | 0.0 | 78.90 Neigh | 0.11018 | 0.11018 | 0.11018 | 0.0 | 7.82 Comm | 0.051962 | 0.051962 | 0.051962 | 0.0 | 3.69 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.07 Other | | 0.1341 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 102 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51659 -2000.9345 -2000.9345 -504.16912 222.31777 -484.01355 -1250.8116 -2000.9345 0 51700 -2000.9348 -2000.9348 82.551405 32.333441 107.13326 108.18752 -2000.9348 0 51800 -2000.9348 -2000.9348 -5.2455252 -0.17458329 -8.4239068 -7.1380856 -2000.9348 0 51900 -2000.9348 -2000.9348 -0.72549633 -0.93823412 -1.3592882 0.12103335 -2000.9348 0 52000 -2000.9348 -2000.9348 0.03202999 0.02930581 0.032351793 0.034432366 -2000.9348 0 52050 -2000.9348 -2000.9348 0.0038860562 -0.025384537 0.038548034 -0.0015053287 -2000.9348 0 Loop time of 0.666803 on 1 procs for 391 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.93447519 -2000.93477231 -2000.93477231 Force two-norm initial, final = 1.0225 3.68707e-05 Force max component initial, final = 0.899359 2.77162e-05 Final line search alpha, max atom move = 1 2.77162e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51103 | 0.51103 | 0.51103 | 0.0 | 76.64 Neigh | 0.068364 | 0.068364 | 0.068364 | 0.0 | 10.25 Comm | 0.024954 | 0.024954 | 0.024954 | 0.0 | 3.74 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.07 Other | | 0.06193 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 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 : 52050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52050 -2001.1736 -2001.1736 -1765.6209 1085.1696 -1771.5615 -4610.4708 -2001.1736 0 52100 -2001.1776 -2001.1776 -42.689494 55.564963 -71.317438 -112.31601 -2001.1776 0 52200 -2001.1778 -2001.1778 -14.538844 51.293233 -9.1949047 -85.714861 -2001.1778 0 52300 -2001.1778 -2001.1778 12.5834 7.443069 19.376131 10.931 -2001.1778 0 52400 -2001.1778 -2001.1778 -0.10540161 -0.12356199 0.25674587 -0.44938873 -2001.1778 0 52500 -2001.1778 -2001.1778 -0.34349451 -0.46978816 -0.38956035 -0.17113503 -2001.1778 0 52600 -2001.1778 -2001.1778 -0.011591163 -0.0010309852 -0.028619665 -0.0051228401 -2001.1778 0 52700 -2001.1778 -2001.1778 -0.010922963 -0.02424891 -0.0062726862 -0.0022472917 -2001.1778 0 52800 -2001.1778 -2001.1778 1.4277296e-05 3.1015798e-05 -1.9498905e-05 3.1314995e-05 -2001.1778 0 52900 -2001.1778 -2001.1778 6.5140621e-07 2.4231591e-07 -1.1299389e-06 2.8418417e-06 -2001.1778 0 53000 -2001.1778 -2001.1778 5.0197336e-07 -1.2574708e-07 8.9907772e-07 7.3258945e-07 -2001.1778 0 53072 -2001.1778 -2001.1778 3.5654607e-08 7.3965138e-08 4.5231315e-08 -1.2232633e-08 -2001.1778 0 Loop time of 1.66312 on 1 procs for 1022 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.17362778 -2001.1777915 -2001.1777915 Force two-norm initial, final = 3.80472 6.64726e-11 Force max component initial, final = 3.31494 5.31752e-11 Final line search alpha, max atom move = 1 5.31752e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3197 | 1.3197 | 1.3197 | 0.0 | 79.35 Neigh | 0.12178 | 0.12178 | 0.12178 | 0.0 | 7.32 Comm | 0.061616 | 0.061616 | 0.061616 | 0.0 | 3.70 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.07 Other | | 0.1587 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53072 -2001.5775 -2001.5775 -2815.0309 2174.8767 -3027.2457 -7592.7237 -2001.5775 0 53100 -2001.5882 -2001.5882 353.44978 1064.5583 706.83849 -711.04747 -2001.5882 0 53200 -2001.5892 -2001.5892 -69.137331 -35.656575 -74.409772 -97.345645 -2001.5892 0 53300 -2001.5892 -2001.5892 -62.931951 -35.576427 -55.628747 -97.59068 -2001.5892 0 53400 -2001.5892 -2001.5892 0.069852248 0.30134106 0.16132088 -0.2531052 -2001.5892 0 53500 -2001.5892 -2001.5892 -0.14574764 -0.086697114 -0.22636291 -0.12418289 -2001.5892 0 53600 -2001.5892 -2001.5892 -0.0090462926 -0.0019459807 -0.022107414 -0.0030854834 -2001.5892 0 53700 -2001.5892 -2001.5892 -0.00075949569 -0.00082558746 -0.0027817829 0.0013288833 -2001.5892 0 53800 -2001.5892 -2001.5892 -1.8708146e-05 0.00016321276 -7.2490456e-05 -0.00014684675 -2001.5892 0 53872 -2001.5892 -2001.5892 -9.2478616e-10 1.376727e-06 1.3339158e-06 -2.7134172e-06 -2001.5892 0 Loop time of 1.40334 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 = -2001.577479 -2001.58917933 -2001.58917933 Force two-norm initial, final = 6.3625 4.83169e-09 Force max component initial, final = 5.45872 1.95084e-09 Final line search alpha, max atom move = 1 1.95084e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0664 | 1.0664 | 1.0664 | 0.0 | 75.99 Neigh | 0.15255 | 0.15255 | 0.15255 | 0.0 | 10.87 Comm | 0.052608 | 0.052608 | 0.052608 | 0.0 | 3.75 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.06 Other | | 0.1307 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62637 ave 62637 max 62637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62637 Ave neighs/atom = 539.974 Neighbor list builds = 144 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53872 -2002.1252 -2002.1252 -3791.5903 2907.197 -4224.8488 -10057.119 -2002.1252 0 53900 -2002.1446 -2002.1446 -1130.7287 -762.7033 -1710.8314 -918.65136 -2002.1446 0 54000 -2002.1464 -2002.1464 -151.3054 177.29143 -224.71458 -406.49305 -2002.1464 0 54100 -2002.1464 -2002.1464 -3.8605043 11.300896 -13.888157 -8.9942522 -2002.1464 0 54200 -2002.1464 -2002.1464 18.730085 17.14713 14.715898 24.327228 -2002.1464 0 54300 -2002.1464 -2002.1464 -3.2434333 0.62346851 -6.5619099 -3.7918586 -2002.1464 0 54400 -2002.1464 -2002.1464 0.15663888 0.1503328 0.59406191 -0.27447808 -2002.1464 0 54500 -2002.1464 -2002.1464 -0.1945506 -0.19757781 -0.055608992 -0.33046499 -2002.1464 0 54600 -2002.1464 -2002.1464 -0.0025540152 -0.10601569 0.069782803 0.028570843 -2002.1464 0 54700 -2002.1464 -2002.1464 -7.0698755e-05 -0.00021215408 -0.00031020341 0.00031026122 -2002.1464 0 54800 -2002.1464 -2002.1464 1.7135766e-07 5.9526562e-07 -3.6862458e-07 2.8743193e-07 -2002.1464 0 54851 -2002.1464 -2002.1464 4.6967988e-08 -1.5314556e-07 8.9601819e-07 -6.0196867e-07 -2002.1464 0 Loop time of 1.76482 on 1 procs for 979 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 = -2002.12521114 -2002.14643165 -2002.14643165 Force two-norm initial, final = 8.49496 7.94146e-10 Force max component initial, final = 7.22946 6.44002e-10 Final line search alpha, max atom move = 1 6.44002e-10 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3253 | 1.3253 | 1.3253 | 0.0 | 75.10 Neigh | 0.19788 | 0.19788 | 0.19788 | 0.0 | 11.21 Comm | 0.065484 | 0.065484 | 0.065484 | 0.0 | 3.71 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.06 Other | | 0.1748 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62605 ave 62605 max 62605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62605 Ave neighs/atom = 539.698 Neighbor list builds = 178 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54851 -2002.7774 -2002.7774 -4438.8078 3858.7693 -5408.8311 -11766.362 -2002.7774 0 54900 -2002.8058 -2002.8058 -218.74042 112.15069 -67.755691 -700.61627 -2002.8058 0 55000 -2002.807 -2002.807 9.8020591 123.87188 -40.424526 -54.041179 -2002.807 0 55100 -2002.8071 -2002.8071 -4.2429814 -46.731664 20.907872 13.094848 -2002.8071 0 55200 -2002.8071 -2002.8071 -1.0204379 -0.70079891 1.1040364 -3.4645511 -2002.8071 0 55300 -2002.8071 -2002.8071 0.16197789 0.52975834 -0.046814105 0.0029894255 -2002.8071 0 55400 -2002.8071 -2002.8071 0.069725671 0.35068097 -0.25900092 0.11749696 -2002.8071 0 55500 -2002.8071 -2002.8071 -0.065597885 -0.14432976 0.091902734 -0.14436663 -2002.8071 0 55596 -2002.8071 -2002.8071 -0.00011098082 0.00019602751 -0.00052618451 -2.7854558e-06 -2002.8071 0 Loop time of 1.38825 on 1 procs for 745 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 = -2002.7773723 -2002.80705998 -2002.80705998 Force two-norm initial, final = 10.1519 5.33111e-06 Force max component initial, final = 8.45655 1.24405e-06 Final line search alpha, max atom move = 1 1.24405e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.022 | 1.022 | 1.022 | 0.0 | 73.61 Neigh | 0.19531 | 0.19531 | 0.19531 | 0.0 | 14.07 Comm | 0.05206 | 0.05206 | 0.05206 | 0.0 | 3.75 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.06 Other | | 0.1179 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62645 ave 62645 max 62645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62645 Ave neighs/atom = 540.043 Neighbor list builds = 176 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55596 -2003.4664 -2003.4664 -4779.5385 4788.1791 -6501.5969 -12625.198 -2003.4664 0 55600 -2003.4836 -2003.4836 -2560.4389 6089.1175 1365.9548 -15136.389 -2003.4836 0 55700 -2003.4994 -2003.4994 -7.602834 -13.210984 -18.060245 8.4627274 -2003.4994 0 55800 -2003.4995 -2003.4995 -0.87148254 -17.168613 -3.5987519 18.152918 -2003.4995 0 55900 -2003.4995 -2003.4995 -2.7506829 -3.2565911 -3.1387387 -1.856719 -2003.4995 0 56000 -2003.4995 -2003.4995 -1.8848054 -0.035875813 -1.902174 -3.7163663 -2003.4995 0 56100 -2003.4995 -2003.4995 0.62509075 0.89695587 0.3338127 0.64450366 -2003.4995 0 56200 -2003.4995 -2003.4995 -0.059518103 0.15594002 -0.00065120998 -0.33384312 -2003.4995 0 56300 -2003.4995 -2003.4995 0.092114546 1.9227153 -0.43270336 -1.2136683 -2003.4995 0 56400 -2003.4995 -2003.4995 6.3536379e-05 -0.0056541931 -0.0043888784 0.010233681 -2003.4995 0 56500 -2003.4995 -2003.4995 8.1073975e-06 -1.2895111e-05 -5.6801473e-06 4.2897451e-05 -2003.4995 0 56600 -2003.4995 -2003.4995 -3.5221461e-07 -2.6797856e-07 -1.0038554e-06 2.1519012e-07 -2003.4995 0 56613 -2003.4995 -2003.4995 6.8443233e-08 2.2652996e-07 -2.2345786e-07 2.022576e-07 -2003.4995 0 Loop time of 1.97021 on 1 procs for 1017 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 = -2003.46639421 -2003.49951882 -2003.49951882 Force two-norm initial, final = 11.2032 2.73015e-10 Force max component initial, final = 9.07183 1.62707e-10 Final line search alpha, max atom move = 1 1.62707e-10 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5329 | 1.5329 | 1.5329 | 0.0 | 77.80 Neigh | 0.18012 | 0.18012 | 0.18012 | 0.0 | 9.14 Comm | 0.084359 | 0.084359 | 0.084359 | 0.0 | 4.28 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.02 Modify | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.06 Other | | 0.1713 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62677 ave 62677 max 62677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62677 Ave neighs/atom = 540.319 Neighbor list builds = 168 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56613 -2004.0793 -2004.0793 -4051.5865 5872.9413 -7390.4283 -10637.273 -2004.0793 0 56700 -2004.1046 -2004.1046 62.801693 -72.102669 12.792065 247.71568 -2004.1046 0 56800 -2004.1047 -2004.1047 -10.477406 -40.865997 -18.560648 27.994428 -2004.1047 0 56900 -2004.1047 -2004.1047 1.8424983 1.9530857 1.5551992 2.0192099 -2004.1047 0 57000 -2004.1047 -2004.1047 27.326349 -1.2780162 43.758777 39.498287 -2004.1047 0 57100 -2004.1047 -2004.1047 -0.72138095 -1.3108498 -0.089306291 -0.76398677 -2004.1047 0 57200 -2004.1047 -2004.1047 0.0014591563 0.00022065457 -0.024666322 0.028823136 -2004.1047 0 57300 -2004.1047 -2004.1047 0.00027364302 -0.00018891634 -0.00022973558 0.001239581 -2004.1047 0 57400 -2004.1047 -2004.1047 -8.7840111e-06 -1.1110076e-05 -1.0294032e-05 -4.9479254e-06 -2004.1047 0 57466 -2004.1047 -2004.1047 -1.3510691e-08 1.4255822e-07 1.3303694e-07 -3.1612723e-07 -2004.1047 0 Loop time of 1.7949 on 1 procs for 853 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 = -2004.07928114 -2004.1046896 -2004.1046896 Force two-norm initial, final = 10.57 2.81183e-10 Force max component initial, final = 7.64165 2.27113e-10 Final line search alpha, max atom move = 1 2.27113e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.325 | 1.325 | 1.325 | 0.0 | 73.82 Neigh | 0.22648 | 0.22648 | 0.22648 | 0.0 | 12.62 Comm | 0.065907 | 0.065907 | 0.065907 | 0.0 | 3.67 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.06 Other | | 0.1763 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 182 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57466 -2004.4482 -2004.4482 -2351.2126 7055.9811 -7844.8818 -6264.7371 -2004.4482 0 57500 -2004.4573 -2004.4573 206.60508 204.6291 -368.24985 783.436 -2004.4573 0 57600 -2004.4579 -2004.4579 -31.144163 -9.9607469 -14.49532 -68.976422 -2004.4579 0 57700 -2004.4579 -2004.4579 -8.8487027 -11.153222 10.443032 -25.835918 -2004.4579 0 57800 -2004.4579 -2004.4579 4.203256 0.28810411 8.4290489 3.892615 -2004.4579 0 57900 -2004.4579 -2004.4579 -0.20896176 -0.15028098 -0.3198315 -0.1567728 -2004.4579 0 58000 -2004.4579 -2004.4579 -0.025710912 -0.16511807 -0.026121945 0.11410728 -2004.4579 0 58100 -2004.4579 -2004.4579 -0.002925758 -0.029523794 0.011395401 0.0093511196 -2004.4579 0 58112 -2004.4579 -2004.4579 -0.0016655814 -0.011430776 0.012618268 -0.0061842363 -2004.4579 0 Loop time of 1.40618 on 1 procs for 646 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 = -2004.44815053 -2004.4579384 -2004.4579384 Force two-norm initial, final = 8.95875 1.73045e-05 Force max component initial, final = 5.63457 9.06422e-06 Final line search alpha, max atom move = 1 9.06422e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95704 | 0.95704 | 0.95704 | 0.0 | 68.06 Neigh | 0.25658 | 0.25658 | 0.25658 | 0.0 | 18.25 Comm | 0.066775 | 0.066775 | 0.066775 | 0.0 | 4.75 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.05 Other | | 0.1249 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62749 ave 62749 max 62749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62749 Ave neighs/atom = 540.94 Neighbor list builds = 192 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58112 -2004.3796 -2004.3796 537.72108 7915.9275 -7718.1763 1415.4121 -2004.3796 0 58200 -2004.3815 -2004.3815 11.226247 8.6996824 15.550459 9.4285987 -2004.3815 0 58300 -2004.3815 -2004.3815 -0.91441762 0.11483664 1.5290094 -4.3870989 -2004.3815 0 58400 -2004.3815 -2004.3815 -0.50856831 -0.50721778 -0.60382989 -0.41465726 -2004.3815 0 58500 -2004.3815 -2004.3815 -0.25921335 -0.064989571 -0.42958802 -0.28306246 -2004.3815 0 58600 -2004.3815 -2004.3815 -0.00020209917 -0.00027638627 -0.00030763198 -2.2279255e-05 -2004.3815 0 58700 -2004.3815 -2004.3815 -5.6695855e-06 -3.435067e-05 6.1090496e-06 1.1232864e-05 -2004.3815 0 58800 -2004.3815 -2004.3815 -2.5026074e-06 -1.3150204e-06 -4.7416128e-06 -1.4511889e-06 -2004.3815 0 58890 -2004.3815 -2004.3815 2.5354264e-09 6.4984754e-08 5.7272138e-08 -1.1465061e-07 -2004.3815 0 Loop time of 1.32981 on 1 procs for 778 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 = -2004.3796087 -2004.38152766 -2004.38152766 Force two-norm initial, final = 8.01309 1.72594e-10 Force max component initial, final = 5.68499 8.23381e-11 Final line search alpha, max atom move = 1 8.23381e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0931 | 1.0931 | 1.0931 | 0.0 | 82.20 Neigh | 0.068594 | 0.068594 | 0.068594 | 0.0 | 5.16 Comm | 0.045805 | 0.045805 | 0.045805 | 0.0 | 3.44 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.06 Other | | 0.1213 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 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 : 58890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58890 -2003.7325 -2003.7325 4430.4704 8256.8074 -6858.6452 11893.249 -2003.7325 0 58900 -2003.7556 -2003.7556 -1502.9946 3174.5833 -3029.9057 -4653.6613 -2003.7556 0 59000 -2003.7614 -2003.7614 -309.90207 -366.03751 -346.34054 -217.32816 -2003.7614 0 59100 -2003.7616 -2003.7616 9.2356575 9.6191169 -4.2512458 22.339101 -2003.7616 0 59200 -2003.7616 -2003.7616 -1.4440121 3.9838501 -6.6027956 -1.7130907 -2003.7616 0 59300 -2003.7616 -2003.7616 -0.33895021 -0.16279795 -0.56912462 -0.28492805 -2003.7616 0 59400 -2003.7616 -2003.7616 0.029260711 0.019536023 0.035426654 0.032819457 -2003.7616 0 59500 -2003.7616 -2003.7616 1.2524879e-05 -0.00013980374 -1.6366963e-05 0.00019374534 -2003.7616 0 59600 -2003.7616 -2003.7616 -3.432726e-06 -4.9536346e-06 -2.2138915e-06 -3.1306518e-06 -2003.7616 0 59683 -2003.7616 -2003.7616 -2.4924216e-07 7.5893107e-08 -1.0932405e-07 -7.1429555e-07 -2003.7616 0 Loop time of 1.44294 on 1 procs for 793 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 = -2003.73253136 -2003.76156656 -2003.76156656 Force two-norm initial, final = 11.9055 5.44593e-10 Force max component initial, final = 8.54159 5.12965e-10 Final line search alpha, max atom move = 1 5.12965e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.077 | 1.077 | 1.077 | 0.0 | 74.64 Neigh | 0.15871 | 0.15871 | 0.15871 | 0.0 | 11.00 Comm | 0.06349 | 0.06349 | 0.06349 | 0.0 | 4.40 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.06 Other | | 0.1427 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 134 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59683 -2002.5214 -2002.5214 8445.1293 7681.4933 -5460.6708 23114.565 -2002.5214 0 59700 -2002.6061 -2002.6061 626.0345 714.29646 543.6746 620.13244 -2002.6061 0 59800 -2002.6204 -2002.6204 -71.80494 94.04911 -535.19759 225.73366 -2002.6204 0 59900 -2002.6207 -2002.6207 28.32396 32.673984 54.350405 -2.0525073 -2002.6207 0 60000 -2002.6207 -2002.6207 3.4963462 4.2598698 -3.8946034 10.123772 -2002.6207 0 60100 -2002.6207 -2002.6207 -6.717153 -3.4545739 -25.536096 8.8392109 -2002.6207 0 60200 -2002.6207 -2002.6207 5.9756722 -7.2214659 7.633833 17.51465 -2002.6207 0 60300 -2002.6207 -2002.6207 -0.18800924 0.1910472 1.4207692 -2.1758441 -2002.6207 0 60400 -2002.6207 -2002.6207 -0.028537886 -0.035950237 -0.021455782 -0.02820764 -2002.6207 0 60500 -2002.6207 -2002.6207 0.0003738204 -0.00017316599 0.00091773747 0.00037688973 -2002.6207 0 60600 -2002.6207 -2002.6207 1.3398982e-06 1.7555693e-06 6.3674419e-06 -4.1033167e-06 -2002.6207 0 60700 -2002.6207 -2002.6207 -1.3113769e-08 -9.8539303e-09 -8.5223943e-09 -2.0964983e-08 -2002.6207 0 60726 -2002.6207 -2002.6207 4.5169518e-08 4.3892793e-08 5.3416545e-08 3.8199216e-08 -2002.6207 0 Loop time of 1.82094 on 1 procs for 1043 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.52137146 -2002.62069441 -2002.62069441 Force two-norm initial, final = 18.8788 6.14039e-11 Force max component initial, final = 16.6037 3.83913e-11 Final line search alpha, max atom move = 1 3.83913e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3685 | 1.3685 | 1.3685 | 0.0 | 75.16 Neigh | 0.21653 | 0.21653 | 0.21653 | 0.0 | 11.89 Comm | 0.069794 | 0.069794 | 0.069794 | 0.0 | 3.83 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.02 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.06 Other | | 0.1646 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 200 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60726 -2000.927 -2000.927 11643.274 6246.5879 -3885.7784 32569.012 -2000.927 0 60800 -2001.1044 -2001.1044 325.99557 186.53187 754.23394 37.220903 -2001.1044 0 60900 -2001.1098 -2001.1098 -36.902913 -2.4442796 -73.971353 -34.293107 -2001.1098 0 61000 -2001.1099 -2001.1099 10.774819 27.447796 12.190871 -7.3142082 -2001.1099 0 61100 -2001.1099 -2001.1099 3.0388204 7.5235724 -3.6685727 5.2614614 -2001.1099 0 61200 -2001.1099 -2001.1099 -0.23069281 -2.1119976 -0.240528 1.6604471 -2001.1099 0 61300 -2001.1099 -2001.1099 -0.031520631 -0.026314302 -0.038716908 -0.029530682 -2001.1099 0 61400 -2001.1099 -2001.1099 0.022007718 0.027296444 -0.024210375 0.062937084 -2001.1099 0 61500 -2001.1099 -2001.1099 -2.7991063e-07 -2.23746e-07 6.5295425e-09 -6.2251543e-07 -2001.1099 0 61600 -2001.1099 -2001.1099 -1.2514992e-07 3.6709218e-07 -2.6742037e-07 -4.7512158e-07 -2001.1099 0 61643 -2001.1099 -2001.1099 8.7387595e-08 1.4111053e-07 -5.4656281e-08 1.7570854e-07 -2001.1099 0 Loop time of 1.63728 on 1 procs for 917 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 = -2000.92702129 -2001.10985514 -2001.10985514 Force two-norm initial, final = 25.3476 1.99619e-10 Force max component initial, final = 23.4035 1.26245e-10 Final line search alpha, max atom move = 1 1.26245e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2218 | 1.2218 | 1.2218 | 0.0 | 74.62 Neigh | 0.21426 | 0.21426 | 0.21426 | 0.0 | 13.09 Comm | 0.061035 | 0.061035 | 0.061035 | 0.0 | 3.73 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.06 Other | | 0.139 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 191 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61643 -1999.1866 -1999.1866 13228.605 4339.3818 -2524.2769 37870.709 -1999.1866 0 61700 -1999.4113 -1999.4113 -885.94607 -1212.508 -511.28352 -934.04671 -1999.4113 0 61800 -1999.4236 -1999.4236 -24.53846 -14.160552 -15.466271 -43.988556 -1999.4236 0 61900 -1999.4237 -1999.4237 26.73343 -38.347157 11.873341 106.67411 -1999.4237 0 62000 -1999.4237 -1999.4237 1.2744912 -0.25172767 -2.5708875 6.6460888 -1999.4237 0 62100 -1999.4237 -1999.4237 0.046292667 -2.0692752 3.7501816 -1.5420284 -1999.4237 0 62200 -1999.4237 -1999.4237 0.014295098 -0.70517459 0.84893733 -0.10087745 -1999.4237 0 62300 -1999.4237 -1999.4237 0.122338 -0.056834563 0.23628421 0.18756436 -1999.4237 0 62400 -1999.4237 -1999.4237 -0.0016344377 -0.0067927282 -0.0029266578 0.0048160729 -1999.4237 0 62500 -1999.4237 -1999.4237 0.0006188707 0.0031135406 -0.00054057413 -0.00071635434 -1999.4237 0 62600 -1999.4237 -1999.4237 9.238922e-07 7.71276e-06 -2.4013049e-06 -2.5397785e-06 -1999.4237 0 62700 -1999.4237 -1999.4237 9.2199571e-09 4.3356507e-09 6.0731135e-08 -3.7406915e-08 -1999.4237 0 62751 -1999.4237 -1999.4237 -2.7873874e-07 -2.9250979e-07 -5.8624021e-07 4.2533765e-08 -1999.4237 0 Loop time of 2.03493 on 1 procs for 1108 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 = -1999.18661984 -1999.42371686 -1999.42371686 Force two-norm initial, final = 29.0354 4.81582e-10 Force max component initial, final = 27.2271 4.21733e-10 Final line search alpha, max atom move = 1 4.21733e-10 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5285 | 1.5285 | 1.5285 | 0.0 | 75.11 Neigh | 0.26297 | 0.26297 | 0.26297 | 0.0 | 12.92 Comm | 0.074295 | 0.074295 | 0.074295 | 0.0 | 3.65 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.06 Other | | 0.1677 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 242 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62751 -1997.4756 -1997.4756 13686.039 2679.7544 -1470.956 39849.319 -1997.4756 0 62800 -1997.7172 -1997.7172 -9498.132 -2116.2953 -14606.802 -11771.299 -1997.7172 0 62900 -1997.7276 -1997.7276 47.348776 -22.939749 101.20552 63.780561 -1997.7276 0 63000 -1997.7277 -1997.7277 -35.040989 -2.1267332 -90.285787 -12.710447 -1997.7277 0 63100 -1997.7277 -1997.7277 -5.4094781 2.3252014 -16.452645 -2.1009905 -1997.7277 0 63200 -1997.7277 -1997.7277 -0.070368394 0.03562288 -0.33571576 0.088987699 -1997.7277 0 63300 -1997.7277 -1997.7277 -0.0035375712 0.0022941634 4.244086e-06 -0.012911121 -1997.7277 0 63400 -1997.7277 -1997.7277 -0.001166236 -0.0043739054 0.0060749576 -0.0051997603 -1997.7277 0 63500 -1997.7277 -1997.7277 -9.9114925e-05 -0.00016724092 -2.6105046e-05 -0.00010399881 -1997.7277 0 63600 -1997.7277 -1997.7277 7.5836293e-08 1.0576243e-07 9.9481165e-08 2.2265283e-08 -1997.7277 0 63676 -1997.7277 -1997.7277 -8.1338403e-09 2.0803612e-08 -4.7774997e-08 2.5698638e-09 -1997.7277 0 Loop time of 1.93403 on 1 procs for 925 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.47558202 -1997.72768396 -1997.72768396 Force two-norm initial, final = 30.343 6.53281e-11 Force max component initial, final = 28.6667 3.43891e-11 Final line search alpha, max atom move = 1 3.43891e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4643 | 1.4643 | 1.4643 | 0.0 | 75.71 Neigh | 0.21994 | 0.21994 | 0.21994 | 0.0 | 11.37 Comm | 0.065026 | 0.065026 | 0.065026 | 0.0 | 3.36 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.06 Other | | 0.1833 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 186 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63676 -1995.8946 -1995.8946 12806.32 757.54462 -819.92725 38481.342 -1995.8946 0 63700 -1996.1058 -1996.1058 1725.8465 -1216.3529 5608.3466 785.54587 -1996.1058 0 63800 -1996.1266 -1996.1266 -355.49789 -297.20106 -1174.843 405.55044 -1996.1266 0 63900 -1996.1268 -1996.1268 -10.425128 14.017288 -30.304799 -14.987873 -1996.1268 0 64000 -1996.1268 -1996.1268 -0.044405658 16.160713 -16.427402 0.13347252 -1996.1268 0 64100 -1996.1268 -1996.1268 -0.2116935 0.055874154 -0.94897953 0.25802487 -1996.1268 0 64200 -1996.1268 -1996.1268 0.11497317 0.546509 0.41042865 -0.61201813 -1996.1268 0 64204 -1996.1268 -1996.1268 -0.12726661 0.018039244 -0.16637538 -0.23346371 -1996.1268 0 Loop time of 1.02266 on 1 procs for 528 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.89461567 -1996.12684974 -1996.12684974 Force two-norm initial, final = 29.2207 0.000237141 Force max component initial, final = 27.7004 0.000168046 Final line search alpha, max atom move = 1 0.000168046 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67864 | 0.67864 | 0.67864 | 0.0 | 66.36 Neigh | 0.21887 | 0.21887 | 0.21887 | 0.0 | 21.40 Comm | 0.042131 | 0.042131 | 0.042131 | 0.0 | 4.12 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.06 Other | | 0.0823 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 204 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64204 -1994.4799 -1994.4799 11790.119 -79.727313 -376.61129 35826.694 -1994.4799 0 64300 -1994.6773 -1994.6773 181.74661 437.85759 -91.657343 199.03959 -1994.6773 0 64400 -1994.6786 -1994.6786 12.340819 34.88571 18.518106 -16.381359 -1994.6786 0 64500 -1994.6786 -1994.6786 2.7426724 -12.862739 13.177835 7.9129219 -1994.6786 0 64600 -1994.6786 -1994.6786 -4.0244036 -10.862764 -10.636448 9.4260015 -1994.6786 0 64700 -1994.6786 -1994.6786 -0.15231095 -1.0589132 0.59717484 0.0048055597 -1994.6786 0 64800 -1994.6786 -1994.6786 -0.12345108 0.32436152 -0.2438589 -0.45085585 -1994.6786 0 64900 -1994.6786 -1994.6786 -0.052239284 0.052664865 -0.016796614 -0.1925861 -1994.6786 0 65000 -1994.6786 -1994.6786 0.00018853836 0.00011981737 0.00021837112 0.00022742659 -1994.6786 0 65100 -1994.6786 -1994.6786 -7.6192689e-06 -5.645244e-06 -1.0781762e-05 -6.4308002e-06 -1994.6786 0 65181 -1994.6786 -1994.6786 3.5209077e-07 2.6874247e-07 3.7039723e-07 4.1713261e-07 -1994.6786 0 Loop time of 2.92417 on 1 procs for 977 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 = -1994.47994011 -1994.678608 -1994.678608 Force two-norm initial, final = 27.1599 4.81921e-10 Force max component initial, final = 25.8057 3.00447e-10 Final line search alpha, max atom move = 1 3.00447e-10 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1269 | 2.1269 | 2.1269 | 0.0 | 72.73 Neigh | 0.39128 | 0.39128 | 0.39128 | 0.0 | 13.38 Comm | 0.10777 | 0.10777 | 0.10777 | 0.0 | 3.69 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.04 Other | | 0.2968 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 221 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65181 -1993.2478 -1993.2478 10503.284 -705.70502 -132.94959 32348.507 -1993.2478 0 65200 -1993.3934 -1993.3934 -3509.2929 -7146.0821 -1918.0973 -1463.6993 -1993.3934 0 65300 -1993.4077 -1993.4077 -78.090776 -45.995354 -80.597639 -107.67934 -1993.4077 0 65400 -1993.4078 -1993.4078 19.095172 44.602475 95.701769 -83.018727 -1993.4078 0 65500 -1993.4078 -1993.4078 -1.0746408 -0.37018089 -3.0931951 0.23945361 -1993.4078 0 65600 -1993.4078 -1993.4078 -0.31080721 0.56942731 0.072200303 -1.5740492 -1993.4078 0 65700 -1993.4078 -1993.4078 0.52169902 0.33159733 0.32052992 0.91296982 -1993.4078 0 65800 -1993.4078 -1993.4078 0.11874029 0.30971277 0.203412 -0.1569039 -1993.4078 0 65900 -1993.4078 -1993.4078 0.016839022 -0.026809079 -0.18760852 0.26493466 -1993.4078 0 65942 -1993.4078 -1993.4078 -0.012675754 0.021518131 -0.01602285 -0.043522542 -1993.4078 0 Loop time of 1.62925 on 1 procs for 761 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 = -1993.24778266 -1993.40777156 -1993.40777156 Force two-norm initial, final = 24.4873 3.95372e-05 Force max component initial, final = 23.3144 3.13674e-05 Final line search alpha, max atom move = 1 3.13674e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1909 | 1.1909 | 1.1909 | 0.0 | 73.10 Neigh | 0.21466 | 0.21466 | 0.21466 | 0.0 | 13.18 Comm | 0.077952 | 0.077952 | 0.077952 | 0.0 | 4.78 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.06 Other | | 0.1446 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62474 ave 62474 max 62474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62474 Ave neighs/atom = 538.569 Neighbor list builds = 155 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 : 65942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65942 -1992.1976 -1992.1976 8959.9972 -1108.8344 -18.517907 28007.344 -1992.1976 0 66000 -1992.3145 -1992.3145 313.89872 704.97132 229.16939 7.5554561 -1992.3145 0 66100 -1992.3189 -1992.3189 -48.256501 -145.4662 -122.13174 122.82844 -1992.3189 0 66200 -1992.319 -1992.319 12.547231 76.390821 -24.285007 -14.464121 -1992.319 0 66300 -1992.319 -1992.319 -14.222395 -12.444797 -22.418888 -7.8035007 -1992.319 0 66400 -1992.319 -1992.319 -1.2932451 -7.0306816 -8.3702684 11.521215 -1992.319 0 66500 -1992.319 -1992.319 0.67131641 -0.89635199 -5.1660245 8.0763257 -1992.319 0 66600 -1992.319 -1992.319 0.11821407 -0.35102484 0.70156685 0.0041001989 -1992.319 0 66700 -1992.319 -1992.319 -0.00015729094 -0.001807492 -0.022999476 0.024335095 -1992.319 0 66800 -1992.319 -1992.319 0.00013175661 0.00014039725 0.00064056326 -0.00038569069 -1992.319 0 66875 -1992.319 -1992.319 -1.3097388e-06 -2.914176e-06 -2.0146425e-06 9.9960199e-07 -1992.319 0 Loop time of 1.83222 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 = -1992.19759634 -1992.31899345 -1992.31899345 Force two-norm initial, final = 21.204 8.45639e-09 Force max component initial, final = 20.197 2.15431e-09 Final line search alpha, max atom move = 1 2.15431e-09 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3001 | 1.3001 | 1.3001 | 0.0 | 70.96 Neigh | 0.29091 | 0.29091 | 0.29091 | 0.0 | 15.88 Comm | 0.073329 | 0.073329 | 0.073329 | 0.0 | 4.00 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 0.06 Other | | 0.1665 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62450 ave 62450 max 62450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62450 Ave neighs/atom = 538.362 Neighbor list builds = 247 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66875 -1991.3183 -1991.3183 7445.1352 -1351.4306 50.477468 23636.359 -1991.3183 0 66900 -1991.3972 -1991.3972 -921.63957 -98.861463 -536.64838 -2129.4089 -1991.3972 0 67000 -1991.4058 -1991.4058 27.797753 -34.362183 102.29579 15.459655 -1991.4058 0 67100 -1991.4059 -1991.4059 1.4672552 -2.4611856 5.8307056 1.0322456 -1991.4059 0 67200 -1991.4059 -1991.4059 -2.9285546 -12.569698 -2.9979375 6.7819715 -1991.4059 0 67300 -1991.4059 -1991.4059 0.033435971 0.63442623 -2.6466285 2.1125102 -1991.4059 0 67400 -1991.4059 -1991.4059 0.80282675 1.5854535 2.8324231 -2.0093963 -1991.4059 0 67500 -1991.4059 -1991.4059 -0.023660029 0.088855693 -0.074102387 -0.085733393 -1991.4059 0 67600 -1991.4059 -1991.4059 -0.045974495 -0.12505515 0.047842388 -0.060710725 -1991.4059 0 67700 -1991.4059 -1991.4059 -8.1352603e-05 2.697688e-05 -0.00020636596 -6.466873e-05 -1991.4059 0 67800 -1991.4059 -1991.4059 -3.8800683e-07 1.7864366e-06 -2.5958406e-06 -3.5461651e-07 -1991.4059 0 67900 -1991.4059 -1991.4059 1.7487104e-08 2.1551129e-07 -3.0626952e-08 -1.3242303e-07 -1991.4059 0 67912 -1991.4059 -1991.4059 2.9690607e-08 -2.2165637e-09 -1.9559229e-07 2.8688067e-07 -1991.4059 0 Loop time of 2.05265 on 1 procs for 1037 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 = -1991.31830479 -1991.40592986 -1991.40592986 Force two-norm initial, final = 17.9024 2.65394e-10 Force max component initial, final = 17.0535 2.06983e-10 Final line search alpha, max atom move = 1 2.06983e-10 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5344 | 1.5344 | 1.5344 | 0.0 | 74.75 Neigh | 0.25116 | 0.25116 | 0.25116 | 0.0 | 12.24 Comm | 0.07663 | 0.07663 | 0.07663 | 0.0 | 3.73 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.06 Other | | 0.1889 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62450 ave 62450 max 62450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62450 Ave neighs/atom = 538.362 Neighbor list builds = 198 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67912 -1990.6004 -1990.6004 5993.5765 -1429.9141 23.142375 19387.501 -1990.6004 0 68000 -1990.6597 -1990.6597 209.49092 523.98905 220.16579 -115.68209 -1990.6597 0 68100 -1990.6601 -1990.6601 -80.995254 -92.439046 -32.718056 -117.82866 -1990.6601 0 68200 -1990.6601 -1990.6601 -7.826398 -9.3906774 -9.9752893 -4.1132273 -1990.6601 0 68300 -1990.6601 -1990.6601 -4.5731489 -8.6185222 -1.7685468 -3.3323777 -1990.6601 0 68400 -1990.6601 -1990.6601 1.0552196 0.37064738 2.0531248 0.74188655 -1990.6601 0 68500 -1990.6601 -1990.6601 0.22072259 0.15201766 0.12687575 0.38327436 -1990.6601 0 68600 -1990.6601 -1990.6601 0.00501126 -0.01864 0.078752746 -0.045078967 -1990.6601 0 68700 -1990.6601 -1990.6601 -0.0009714695 0.0017390801 -0.0036512763 -0.0010022123 -1990.6601 0 68800 -1990.6601 -1990.6601 1.6657663e-05 3.9306777e-06 3.4694403e-05 1.134791e-05 -1990.6601 0 68900 -1990.6601 -1990.6601 -8.0156509e-07 3.1719244e-07 -2.0836533e-06 -6.3823445e-07 -1990.6601 0 69000 -1990.6601 -1990.6601 -1.6762763e-08 -3.3092462e-08 -3.1441449e-09 -1.4051683e-08 -1990.6601 0 69007 -1990.6601 -1990.6601 -1.4294328e-07 -1.4241506e-07 -1.1085196e-07 -1.7556281e-07 -1990.6601 0 Loop time of 2.07144 on 1 procs for 1095 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 = -1990.60037946 -1990.66009165 -1990.66009165 Force two-norm initial, final = 14.6927 1.83684e-10 Force max component initial, final = 13.994 1.26722e-10 Final line search alpha, max atom move = 1 1.26722e-10 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5571 | 1.5571 | 1.5571 | 0.0 | 75.17 Neigh | 0.26541 | 0.26541 | 0.26541 | 0.0 | 12.81 Comm | 0.071021 | 0.071021 | 0.071021 | 0.0 | 3.43 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0012269 | 0.0012269 | 0.0012269 | 0.0 | 0.06 Other | | 0.1765 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62450 ave 62450 max 62450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62450 Ave neighs/atom = 538.362 Neighbor list builds = 178 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69007 -1990.0352 -1990.0352 4705.8301 -1261.6677 70.452485 15308.706 -1990.0352 0 69100 -1990.0727 -1990.0727 -231.83089 -108.06996 -499.41357 -88.00914 -1990.0727 0 69200 -1990.0729 -1990.0729 24.638002 69.372788 -20.836221 25.377438 -1990.0729 0 69300 -1990.0729 -1990.0729 8.7997534 21.992907 1.8568079 2.5495449 -1990.0729 0 69400 -1990.0729 -1990.0729 2.2911053 1.6768037 4.7591507 0.43736159 -1990.0729 0 69500 -1990.0729 -1990.0729 0.39891345 0.45421105 0.74964962 -0.0071203284 -1990.0729 0 69600 -1990.0729 -1990.0729 -0.021919361 0.029083713 0.085109251 -0.17995105 -1990.0729 0 69700 -1990.0729 -1990.0729 -0.0010180954 0.00036852138 0.0051962093 -0.0086190171 -1990.0729 0 69800 -1990.0729 -1990.0729 7.7360885e-05 7.9819287e-05 7.2784049e-05 7.9479318e-05 -1990.0729 0 69899 -1990.0729 -1990.0729 -6.743951e-08 -3.5506506e-08 -3.6487486e-08 -1.3032454e-07 -1990.0729 0 Loop time of 1.57679 on 1 procs for 892 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 = -1990.0351843 -1990.07292589 -1990.07292589 Force two-norm initial, final = 11.6045 2.22294e-10 Force max component initial, final = 11.0539 9.41031e-11 Final line search alpha, max atom move = 1 9.41031e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2198 | 1.2198 | 1.2198 | 0.0 | 77.36 Neigh | 0.16119 | 0.16119 | 0.16119 | 0.0 | 10.22 Comm | 0.056695 | 0.056695 | 0.056695 | 0.0 | 3.60 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.06 Other | | 0.138 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62466 ave 62466 max 62466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62466 Ave neighs/atom = 538.5 Neighbor list builds = 152 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69899 -1989.6139 -1989.6139 3516.4165 -922.43084 57.076116 11414.604 -1989.6139 0 69900 -1989.6151 -1989.6151 -2476.5617 -2825.5654 -2551.8686 -2052.2511 -1989.6151 0 70000 -1989.6351 -1989.6351 102.35565 20.55939 135.23765 151.2699 -1989.6351 0 70100 -1989.6351 -1989.6351 1.1185839 2.8279369 -4.3983163 4.926131 -1989.6351 0 70200 -1989.6352 -1989.6352 -5.5162039 3.2101987 -5.9374854 -13.821325 -1989.6352 0 70300 -1989.6352 -1989.6352 0.13857375 -0.32375732 0.58682171 0.15265686 -1989.6352 0 70400 -1989.6352 -1989.6352 0.12942637 0.091871512 0.13878435 0.15762324 -1989.6352 0 70451 -1989.6352 -1989.6352 -0.0028649857 -0.0061753207 -0.00048120428 -0.0019384321 -1989.6352 0 Loop time of 1.02963 on 1 procs for 552 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 = -1989.6139038 -1989.63515159 -1989.63515159 Force two-norm initial, final = 8.64768 1.50757e-05 Force max component initial, final = 8.24447 4.46134e-06 Final line search alpha, max atom move = 1 4.46134e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77229 | 0.77229 | 0.77229 | 0.0 | 75.01 Neigh | 0.1308 | 0.1308 | 0.1308 | 0.0 | 12.70 Comm | 0.0378 | 0.0378 | 0.0378 | 0.0 | 3.67 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.06 Other | | 0.08798 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62410 ave 62410 max 62410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62410 Ave neighs/atom = 538.017 Neighbor list builds = 122 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70451 -1989.3313 -1989.3313 2254.602 -745.15108 63.355086 7445.602 -1989.3313 0 70500 -1989.3405 -1989.3405 125.04155 189.63224 375.12464 -189.63223 -1989.3405 0 70600 -1989.3408 -1989.3408 -9.4674846 -14.154104 -2.8181241 -11.430226 -1989.3408 0 70700 -1989.3408 -1989.3408 2.0015124 3.3310867 2.2124441 0.46100641 -1989.3408 0 70767 -1989.3408 -1989.3408 0.57661948 0.63252394 0.49266819 0.60466632 -1989.3408 0 Loop time of 0.814956 on 1 procs for 316 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 = -1989.33128404 -1989.34078592 -1989.34078592 Force two-norm initial, final = 5.66005 0.000788033 Force max component initial, final = 5.37896 0.00045703 Final line search alpha, max atom move = 1 0.00045703 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55817 | 0.55817 | 0.55817 | 0.0 | 68.49 Neigh | 0.13503 | 0.13503 | 0.13503 | 0.0 | 16.57 Comm | 0.025357 | 0.025357 | 0.025357 | 0.0 | 3.11 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.014708 | 0.014708 | 0.014708 | 0.0 | 1.80 Other | | 0.08161 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62402 ave 62402 max 62402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62402 Ave neighs/atom = 537.948 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70767 -1989.1829 -1989.1829 1204.4757 -386.63595 26.979891 3973.0832 -1989.1829 0 70800 -1989.1853 -1989.1853 50.261449 3.5695851 86.262459 60.952302 -1989.1853 0 70900 -1989.1856 -1989.1856 12.061323 2.5689154 26.970703 6.6443499 -1989.1856 0 71000 -1989.1856 -1989.1856 -0.32180125 -0.26687426 0.30292387 -1.0014534 -1989.1856 0 71100 -1989.1856 -1989.1856 -0.0057257056 0.58530991 -0.36549512 -0.23699191 -1989.1856 0 71200 -1989.1856 -1989.1856 -0.07549362 -0.089268742 -0.074564192 -0.062647927 -1989.1856 0 71232 -1989.1856 -1989.1856 -0.03826325 0.078532399 -0.093003128 -0.10031902 -1989.1856 0 Loop time of 0.927685 on 1 procs for 465 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 = -1989.18288633 -1989.18557489 -1989.18557489 Force two-norm initial, final = 3.01516 0.000134444 Force max component initial, final = 2.87072 7.24848e-05 Final line search alpha, max atom move = 1 7.24848e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66381 | 0.66381 | 0.66381 | 0.0 | 71.56 Neigh | 0.15552 | 0.15552 | 0.15552 | 0.0 | 16.76 Comm | 0.033765 | 0.033765 | 0.033765 | 0.0 | 3.64 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.06 Other | | 0.07394 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62328 ave 62328 max 62328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62328 Ave neighs/atom = 537.31 Neighbor list builds = 114 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71232 -1989.1664 -1989.1664 150.53305 94.876503 -137.05442 493.77706 -1989.1664 0 71300 -1989.1665 -1989.1665 59.234022 70.859087 67.569276 39.273702 -1989.1665 0 71400 -1989.1665 -1989.1665 -0.61119102 -0.86676395 -2.4289881 1.462179 -1989.1665 0 71500 -1989.1665 -1989.1665 0.0038002603 0.138334 -0.0077234293 -0.11920979 -1989.1665 0 71600 -1989.1665 -1989.1665 -0.025005096 0.001432269 0.00091567417 -0.077363232 -1989.1665 0 71621 -1989.1665 -1989.1665 0.0064645839 0.0085662717 0.0038324025 0.0069950775 -1989.1665 0 Loop time of 0.662178 on 1 procs for 389 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 = -1989.16642582 -1989.16646806 -1989.16646806 Force two-norm initial, final = 0.39183 1.04506e-05 Force max component initial, final = 0.356803 6.19002e-06 Final line search alpha, max atom move = 1 6.19002e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50618 | 0.50618 | 0.50618 | 0.0 | 76.44 Neigh | 0.069815 | 0.069815 | 0.069815 | 0.0 | 10.54 Comm | 0.023944 | 0.023944 | 0.023944 | 0.0 | 3.62 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.07 Other | | 0.0617 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62326 ave 62326 max 62326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62326 Ave neighs/atom = 537.293 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 : 71621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71621 -1989.2807 -1989.2807 -893.078 253.60853 -14.147536 -2918.695 -1989.2807 0 71700 -1989.2821 -1989.2821 3.8917247 190.94161 -122.18168 -57.084755 -1989.2821 0 71800 -1989.2822 -1989.2822 4.8648038 4.3472867 5.7648527 4.4822719 -1989.2822 0 71900 -1989.2822 -1989.2822 2.926483 1.9203593 2.5368097 4.3222799 -1989.2822 0 72000 -1989.2822 -1989.2822 0.15343754 0.13950575 0.13794029 0.18286657 -1989.2822 0 72100 -1989.2822 -1989.2822 -0.001107973 0.0078139349 -0.010347872 -0.00078998175 -1989.2822 0 72200 -1989.2822 -1989.2822 -0.00029037654 -0.00062180596 -0.0038861482 0.0036368245 -1989.2822 0 72300 -1989.2822 -1989.2822 0.00073406935 -0.00091818128 0.002580706 0.00053968334 -1989.2822 0 72307 -1989.2822 -1989.2822 -0.0032768965 -0.0054138891 -0.0023864229 -0.0020303775 -1989.2822 0 Loop time of 1.18516 on 1 procs for 686 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 = -1989.28066262 -1989.28215148 -1989.28215148 Force two-norm initial, final = 2.21133 5.14215e-06 Force max component initial, final = 2.10907 3.91186e-06 Final line search alpha, max atom move = 1 3.91186e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92114 | 0.92114 | 0.92114 | 0.0 | 77.72 Neigh | 0.11015 | 0.11015 | 0.11015 | 0.0 | 9.29 Comm | 0.043987 | 0.043987 | 0.043987 | 0.0 | 3.71 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.06 Other | | 0.109 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62349 ave 62349 max 62349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62349 Ave neighs/atom = 537.491 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72307 -1989.5283 -1989.5283 -1943.5211 474.57319 -107.1327 -6198.0037 -1989.5283 0 72400 -1989.5352 -1989.5352 76.402954 149.28007 -4.0969057 84.025692 -1989.5352 0 72500 -1989.5353 -1989.5353 8.1754902 3.1701296 6.2895784 15.066763 -1989.5353 0 72600 -1989.5353 -1989.5353 -17.02415 -9.8378794 -25.336484 -15.898087 -1989.5353 0 72700 -1989.5353 -1989.5353 -0.096669527 0.22020564 0.18119853 -0.69141275 -1989.5353 0 72800 -1989.5353 -1989.5353 0.22026404 -0.70826176 -0.018537941 1.3875918 -1989.5353 0 72900 -1989.5353 -1989.5353 0.047953823 0.05413884 0.03875609 0.05096654 -1989.5353 0 73000 -1989.5353 -1989.5353 -0.0013192541 -0.0046633647 -0.0013590293 0.0020646316 -1989.5353 0 73100 -1989.5353 -1989.5353 -1.4694889e-06 -1.4511556e-05 -1.286882e-05 2.2971908e-05 -1989.5353 0 73200 -1989.5353 -1989.5353 4.2424443e-07 1.1631679e-06 2.9454735e-07 -1.8498194e-07 -1989.5353 0 73258 -1989.5353 -1989.5353 9.2339969e-08 5.0747192e-07 -5.4201818e-09 -2.2503183e-07 -1989.5353 0 Loop time of 1.98622 on 1 procs for 951 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 = -1989.52832321 -1989.53527319 -1989.53527319 Force two-norm initial, final = 4.69726 4.33996e-10 Force max component initial, final = 4.47845 3.66629e-10 Final line search alpha, max atom move = 1 3.66629e-10 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4443 | 1.4443 | 1.4443 | 0.0 | 72.72 Neigh | 0.20084 | 0.20084 | 0.20084 | 0.0 | 10.11 Comm | 0.091881 | 0.091881 | 0.091881 | 0.0 | 4.63 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.06 Other | | 0.2478 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 Neighbor list builds = 168 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73258 -1989.9145 -1989.9145 -2922.3103 812.0462 -104.25626 -9474.7207 -1989.9145 0 73300 -1989.9301 -1989.9301 -1009.9406 -627.69561 -2025.192 -376.93406 -1989.9301 0 73400 -1989.9309 -1989.9309 -50.267504 6.725528 -107.84118 -49.686859 -1989.9309 0 73500 -1989.931 -1989.931 1.6139452 0.63196813 -16.011543 20.22141 -1989.931 0 73600 -1989.931 -1989.931 -1.5216114 -6.7638665 2.791637 -0.59260478 -1989.931 0 73700 -1989.931 -1989.931 -0.39282641 -0.42278402 -0.39769732 -0.35799789 -1989.931 0 73800 -1989.931 -1989.931 0.67103504 0.14041901 1.1076634 0.76502268 -1989.931 0 73900 -1989.931 -1989.931 -0.0062349187 0.023021832 -0.0072371817 -0.034489407 -1989.931 0 73906 -1989.931 -1989.931 -0.0004895611 0.0092825864 -0.023187707 0.012436437 -1989.931 0 Loop time of 1.44012 on 1 procs for 648 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 = -1989.91448862 -1989.93096107 -1989.93096107 Force two-norm initial, final = 7.1834 2.10862e-05 Force max component initial, final = 6.84518 1.67494e-05 Final line search alpha, max atom move = 1 1.67494e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0747 | 1.0747 | 1.0747 | 0.0 | 74.63 Neigh | 0.19206 | 0.19206 | 0.19206 | 0.0 | 13.34 Comm | 0.0478 | 0.0478 | 0.0478 | 0.0 | 3.32 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.05 Other | | 0.1246 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62485 ave 62485 max 62485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62485 Ave neighs/atom = 538.664 Neighbor list builds = 158 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73906 -1990.4438 -1990.4438 -3966.3129 959.81084 -74.632023 -12784.118 -1990.4438 0 74000 -1990.474 -1990.474 -2.6118464 -7.3714495 -58.716206 58.252116 -1990.474 0 74100 -1990.4741 -1990.4741 12.011983 -0.92634546 7.0541096 29.908184 -1990.4741 0 74200 -1990.4741 -1990.4741 5.9773252 -16.118416 24.427395 9.6229971 -1990.4741 0 74300 -1990.4741 -1990.4741 0.11522859 -1.0899287 -0.60675117 2.0423656 -1990.4741 0 74400 -1990.4741 -1990.4741 -0.006265606 -0.081215998 0.14404382 -0.081624639 -1990.4741 0 74500 -1990.4741 -1990.4741 3.7189959e-05 2.333504e-05 -0.00025244756 0.00034068239 -1990.4741 0 74600 -1990.4741 -1990.4741 -1.312613e-05 0.00058486842 -0.00031863962 -0.00030560719 -1990.4741 0 74682 -1990.4741 -1990.4741 -2.4133661e-07 -3.5189572e-07 -6.9166646e-08 -3.0294748e-07 -1990.4741 0 Loop time of 1.41041 on 1 procs for 776 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 = -1990.44380403 -1990.47410883 -1990.47410883 Force two-norm initial, final = 9.68096 3.93541e-10 Force max component initial, final = 9.23425 2.54107e-10 Final line search alpha, max atom move = 1 2.54107e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0456 | 1.0456 | 1.0456 | 0.0 | 74.13 Neigh | 0.18339 | 0.18339 | 0.18339 | 0.0 | 13.00 Comm | 0.05272 | 0.05272 | 0.05272 | 0.0 | 3.74 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.06 Other | | 0.1277 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 148 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 : 74682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74682 -1991.1239 -1991.1239 -4928.468 1158.602 7.9230866 -15951.929 -1991.1239 0 74700 -1991.1651 -1991.1651 -18.482413 -2181.0486 1149.39 976.21135 -1991.1651 0 74800 -1991.1719 -1991.1719 -3.8317425 107.23936 -368.53749 249.8029 -1991.1719 0 74900 -1991.1722 -1991.1722 -133.30319 -124.47832 -66.556497 -208.87474 -1991.1722 0 75000 -1991.1722 -1991.1722 8.2273995 46.917099 -7.8747346 -14.360166 -1991.1722 0 75100 -1991.1722 -1991.1722 -1.6455355 1.786467 -5.2555822 -1.4674912 -1991.1722 0 75200 -1991.1722 -1991.1722 0.071504291 0.084581359 0.11217914 0.017752375 -1991.1722 0 75300 -1991.1722 -1991.1722 0.015187938 -0.018812361 0.034510377 0.029865799 -1991.1722 0 75400 -1991.1722 -1991.1722 4.5462795e-07 -0.00026468917 0.00025318759 1.2865463e-05 -1991.1722 0 75500 -1991.1722 -1991.1722 -2.408926e-07 -4.2663302e-07 6.072665e-08 -3.5677142e-07 -1991.1722 0 75567 -1991.1722 -1991.1722 -4.3388589e-08 -7.2033511e-08 -8.4726507e-08 2.6594251e-08 -1991.1722 0 Loop time of 1.53969 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.12388848 -1991.17218996 -1991.17218996 Force two-norm initial, final = 12.0827 9.22003e-11 Force max component initial, final = 11.5193 6.11645e-11 Final line search alpha, max atom move = 1 6.11645e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1445 | 1.1445 | 1.1445 | 0.0 | 74.34 Neigh | 0.19301 | 0.19301 | 0.19301 | 0.0 | 12.54 Comm | 0.059605 | 0.059605 | 0.059605 | 0.0 | 3.87 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.06 Other | | 0.1414 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 190 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75567 -1991.9642 -1991.9642 -6014.4993 1161.6354 -88.383958 -19116.749 -1991.9642 0 75600 -1992.0302 -1992.0302 775.98707 -733.52605 1345.0489 1716.4383 -1992.0302 0 75700 -1992.0351 -1992.0351 -237.91256 -231.12593 -509.77855 27.166808 -1992.0351 0 75800 -1992.0352 -1992.0352 -18.91017 -39.99833 38.030358 -54.762537 -1992.0352 0 75900 -1992.0352 -1992.0352 -1.3173348 -1.8257784 -0.67047873 -1.4557473 -1992.0352 0 76000 -1992.0352 -1992.0352 0.61983924 -0.085110478 0.62376316 1.320865 -1992.0352 0 76100 -1992.0352 -1992.0352 -0.26563183 0.10085251 0.066793388 -0.9645414 -1992.0352 0 76200 -1992.0352 -1992.0352 -0.12117892 -0.34218055 -0.14016356 0.11880734 -1992.0352 0 76300 -1992.0352 -1992.0352 -0.16532153 -0.33553777 -0.088237121 -0.072189691 -1992.0352 0 76320 -1992.0352 -1992.0352 -0.035889553 -0.039696063 -0.039910048 -0.028062549 -1992.0352 0 Loop time of 1.35651 on 1 procs for 753 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.96421685 -1992.03519089 -1992.03519089 Force two-norm initial, final = 14.4749 5.55005e-05 Force max component initial, final = 13.8 2.87997e-05 Final line search alpha, max atom move = 1 2.87997e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9616 | 0.9616 | 0.9616 | 0.0 | 70.89 Neigh | 0.22186 | 0.22186 | 0.22186 | 0.0 | 16.35 Comm | 0.053551 | 0.053551 | 0.053551 | 0.0 | 3.95 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.06 Other | | 0.1185 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 206 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76320 -1992.9741 -1992.9741 -7038.4621 1061.58 11.499192 -22188.466 -1992.9741 0 76400 -1993.0706 -1993.0706 444.43147 765.11557 505.84801 62.33083 -1993.0706 0 76500 -1993.0718 -1993.0718 -63.567276 -4.8713428 -101.46535 -84.36514 -1993.0718 0 76600 -1993.0719 -1993.0719 9.0020654 -19.043457 21.125328 24.924325 -1993.0719 0 76700 -1993.0719 -1993.0719 1.5270842 0.79575252 3.8400411 -0.054541038 -1993.0719 0 76800 -1993.0719 -1993.0719 0.46814578 2.0215374 -0.19313228 -0.42396778 -1993.0719 0 76900 -1993.0719 -1993.0719 -2.0028065 -0.4445805 -3.2752666 -2.2885724 -1993.0719 0 77000 -1993.0719 -1993.0719 -0.43879535 0.34365303 -1.2183898 -0.44164925 -1993.0719 0 77100 -1993.0719 -1993.0719 0.0168396 0.011720897 0.0043257465 0.034472157 -1993.0719 0 77200 -1993.0719 -1993.0719 -1.1159948e-06 -2.0806538e-06 4.6505745e-08 -1.3138362e-06 -1993.0719 0 77300 -1993.0719 -1993.0719 4.5631299e-09 5.8365347e-08 -4.014195e-07 3.5674354e-07 -1993.0719 0 77339 -1993.0719 -1993.0719 -6.4735334e-08 -1.5652246e-07 -5.0951989e-08 1.3268445e-08 -1993.0719 0 Loop time of 2.56064 on 1 procs for 1019 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 = -1992.9741124 -1993.07187833 -1993.07187833 Force two-norm initial, final = 16.7977 1.27597e-10 Force max component initial, final = 16.0108 1.12884e-10 Final line search alpha, max atom move = 1 1.12884e-10 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8622 | 1.8622 | 1.8622 | 0.0 | 72.72 Neigh | 0.30005 | 0.30005 | 0.30005 | 0.0 | 11.72 Comm | 0.10575 | 0.10575 | 0.10575 | 0.0 | 4.13 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.0013304 | 0.0013304 | 0.0013304 | 0.0 | 0.05 Other | | 0.291 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62565 ave 62565 max 62565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62565 Ave neighs/atom = 539.353 Neighbor list builds = 218 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77339 -1994.1596 -1994.1596 -8112.0378 733.9175 58.135382 -25128.166 -1994.1596 0 77400 -1994.2841 -1994.2841 39.206755 85.683839 110.66516 -78.728738 -1994.2841 0 77500 -1994.288 -1994.288 -283.77039 -202.08311 -242.25612 -406.97194 -1994.288 0 77600 -1994.2882 -1994.2882 -30.252524 39.427471 -77.466911 -52.718131 -1994.2882 0 77700 -1994.2882 -1994.2882 1.8473814 2.647397 0.70948462 2.1852626 -1994.2882 0 77800 -1994.2882 -1994.2882 -0.30229783 0.40241011 -3.693659 2.3843554 -1994.2882 0 77861 -1994.2882 -1994.2882 -0.018018554 -0.12954992 0.06281646 0.012677797 -1994.2882 0 Loop time of 1.68234 on 1 procs for 522 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 = -1994.1596215 -1994.28819927 -1994.28819927 Force two-norm initial, final = 19.0206 0.000132932 Force max component initial, final = 18.1234 9.33788e-05 Final line search alpha, max atom move = 1 9.33788e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1079 | 1.1079 | 1.1079 | 0.0 | 65.85 Neigh | 0.35485 | 0.35485 | 0.35485 | 0.0 | 21.09 Comm | 0.10875 | 0.10875 | 0.10875 | 0.0 | 6.46 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.04 Other | | 0.1101 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 212 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77861 -1995.5232 -1995.5232 -9089.0567 265.49599 217.5165 -27750.183 -1995.5232 0 77900 -1995.6721 -1995.6721 -682.15137 -67.186177 806.96136 -2786.2293 -1995.6721 0 78000 -1995.6835 -1995.6835 14.725783 -23.478098 50.962919 16.692527 -1995.6835 0 78100 -1995.6836 -1995.6836 73.743669 12.190004 135.12383 73.917178 -1995.6836 0 78200 -1995.6836 -1995.6836 1.3623539 3.1615094 0.09687941 0.82867285 -1995.6836 0 78300 -1995.6836 -1995.6836 -1.6111608 -3.5814775 -2.9706117 1.7186068 -1995.6836 0 78400 -1995.6836 -1995.6836 -0.097275638 -0.12140286 -0.097185385 -0.07323867 -1995.6836 0 78500 -1995.6836 -1995.6836 0.028852828 0.044414442 0.0081100735 0.034033969 -1995.6836 0 78576 -1995.6836 -1995.6836 -0.0001322873 -0.0035520825 0.0010257229 0.0021294977 -1995.6836 0 Loop time of 1.63885 on 1 procs for 715 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 = -1995.52316805 -1995.68359318 -1995.68359318 Force two-norm initial, final = 21.0137 3.22085e-06 Force max component initial, final = 20.0036 2.55876e-06 Final line search alpha, max atom move = 1 2.55876e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1823 | 1.1823 | 1.1823 | 0.0 | 72.14 Neigh | 0.24192 | 0.24192 | 0.24192 | 0.0 | 14.76 Comm | 0.062835 | 0.062835 | 0.062835 | 0.0 | 3.83 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.06 Other | | 0.1506 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 188 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78576 -1997.0508 -1997.0508 -9967.6035 -527.19181 449.93582 -29825.555 -1997.0508 0 78600 -1997.2206 -1997.2206 465.13609 -822.85938 2103.4326 114.83506 -1997.2206 0 78700 -1997.24 -1997.24 -253.34303 -342.89021 -372.2696 -44.869293 -1997.24 0 78800 -1997.2405 -1997.2405 -46.038987 -34.235259 -28.548275 -75.333426 -1997.2405 0 78900 -1997.2405 -1997.2405 9.2542204 -47.433214 41.564306 33.631569 -1997.2405 0 79000 -1997.2405 -1997.2405 -2.139674 0.31860557 -1.4808651 -5.2567624 -1997.2405 0 79100 -1997.2405 -1997.2405 -2.3320318 -2.2286408 -3.5718841 -1.1955704 -1997.2405 0 79200 -1997.2405 -1997.2405 -0.092477639 0.090649818 -0.15630332 -0.21177942 -1997.2405 0 79300 -1997.2405 -1997.2405 0.0014843822 0.0063728618 0.0080509286 -0.0099706438 -1997.2405 0 79400 -1997.2405 -1997.2405 7.9921376e-08 5.0756393e-07 -6.8224695e-07 4.1444715e-07 -1997.2405 0 79416 -1997.2405 -1997.2405 3.5807751e-07 -3.4860877e-07 1.5060023e-06 -8.3160995e-08 -1997.2405 0 Loop time of 1.85023 on 1 procs for 840 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 = -1997.05080585 -1997.24051263 -1997.24051263 Force two-norm initial, final = 22.6076 1.11846e-09 Force max component initial, final = 21.4869 1.08434e-09 Final line search alpha, max atom move = 1 1.08434e-09 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2806 | 1.2806 | 1.2806 | 0.0 | 69.22 Neigh | 0.29396 | 0.29396 | 0.29396 | 0.0 | 15.89 Comm | 0.088625 | 0.088625 | 0.088625 | 0.0 | 4.79 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.06 Other | | 0.1857 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 213 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79416 -1998.7038 -1998.7038 -10471.907 -1490.7971 946.30926 -30871.234 -1998.7038 0 79500 -1998.909 -1998.909 43.066698 -23.680779 -46.489482 199.37035 -1998.909 0 79600 -1998.9122 -1998.9122 7.7824908 28.296426 -113.81404 108.86509 -1998.9122 0 79700 -1998.9122 -1998.9122 2.3802506 8.3135436 22.423269 -23.596061 -1998.9122 0 79800 -1998.9122 -1998.9122 -0.73343221 -9.0376144 5.3228895 1.5144283 -1998.9122 0 79900 -1998.9122 -1998.9122 -0.79479938 -0.48800809 -0.48790516 -1.4084849 -1998.9122 0 80000 -1998.9122 -1998.9122 0.79834373 1.6076421 0.15335 0.63403907 -1998.9122 0 80073 -1998.9122 -1998.9122 0.0077696762 0.15778902 -0.32044683 0.18596684 -1998.9122 0 Loop time of 1.57879 on 1 procs for 657 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 = -1998.70384121 -1998.91223672 -1998.91223672 Force two-norm initial, final = 23.4552 0.000339523 Force max component initial, final = 22.2263 0.000230574 Final line search alpha, max atom move = 1 0.000230574 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1012 | 1.1012 | 1.1012 | 0.0 | 69.75 Neigh | 0.25409 | 0.25409 | 0.25409 | 0.0 | 16.09 Comm | 0.074075 | 0.074075 | 0.074075 | 0.0 | 4.69 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.05 Other | | 0.1484 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 179 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80073 -2000.4018 -2000.4018 -10584.54 -2843.8757 1576.8404 -30486.585 -2000.4018 0 80100 -2000.5893 -2000.5893 398.47536 1369.3946 916.96168 -1090.9302 -2000.5893 0 80200 -2000.608 -2000.608 -129.46413 -1076.1652 761.71649 -73.94365 -2000.608 0 80300 -2000.6084 -2000.6084 86.563957 22.243321 29.213928 208.23462 -2000.6084 0 80400 -2000.6084 -2000.6084 -65.624814 -77.167798 -29.298948 -90.407696 -2000.6084 0 80500 -2000.6084 -2000.6084 -0.67738415 8.6851984 -6.3020958 -4.4152551 -2000.6084 0 80600 -2000.6084 -2000.6084 -0.10239575 0.31089161 -0.22447895 -0.39359992 -2000.6084 0 80646 -2000.6084 -2000.6084 -0.013647924 -0.02839879 0.0010913645 -0.013636346 -2000.6084 0 Loop time of 1.48904 on 1 procs for 573 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 = -2000.40182394 -2000.60843731 -2000.60843731 Force two-norm initial, final = 23.2681 3.68189e-05 Force max component initial, final = 21.9353 2.04183e-05 Final line search alpha, max atom move = 1 2.04183e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96476 | 0.96476 | 0.96476 | 0.0 | 64.79 Neigh | 0.32938 | 0.32938 | 0.32938 | 0.0 | 22.12 Comm | 0.056887 | 0.056887 | 0.056887 | 0.0 | 3.82 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.05 Other | | 0.137 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 218 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80646 -2002.008 -2002.008 -9762.3354 -4403.6343 2744.3017 -27627.674 -2002.008 0 80700 -2002.1747 -2002.1747 335.37049 -489.92764 1303.9828 192.05627 -2002.1747 0 80800 -2002.181 -2002.181 -356.64723 -629.95647 -266.46337 -173.52186 -2002.181 0 80900 -2002.1811 -2002.1811 -29.108796 52.923015 -81.497402 -58.752003 -2002.1811 0 81000 -2002.1811 -2002.1811 2.2740119 4.2186732 -0.00040090032 2.6037636 -2002.1811 0 81100 -2002.1811 -2002.1811 -0.11494879 0.35684022 0.74258853 -1.4442751 -2002.1811 0 81200 -2002.1811 -2002.1811 0.20381195 1.0572673 -1.3045642 0.85873271 -2002.1811 0 81300 -2002.1811 -2002.1811 -0.7336657 -1.6483996 0.5907211 -1.1433186 -2002.1811 0 81400 -2002.1811 -2002.1811 -0.020795364 -0.030609752 -0.02261447 -0.0091618692 -2002.1811 0 81500 -2002.1811 -2002.1811 -0.0010723698 -0.00044933527 -0.0012858458 -0.0014819283 -2002.1811 0 81600 -2002.1811 -2002.1811 -8.5507016e-05 -4.4328922e-05 -0.00011552121 -9.6670913e-05 -2002.1811 0 81653 -2002.1811 -2002.1811 7.4492225e-07 4.4972821e-06 3.7781497e-07 -2.6403303e-06 -2002.1811 0 Loop time of 2.89722 on 1 procs for 1007 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.00801431 -2002.18113418 -2002.18113418 Force two-norm initial, final = 21.3412 5.90629e-09 Force max component initial, final = 19.8661 3.2319e-09 Final line search alpha, max atom move = 1 3.2319e-09 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1318 | 2.1318 | 2.1318 | 0.0 | 73.58 Neigh | 0.34186 | 0.34186 | 0.34186 | 0.0 | 11.80 Comm | 0.13206 | 0.13206 | 0.13206 | 0.0 | 4.56 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.01 Modify | 0.0012703 | 0.0012703 | 0.0012703 | 0.0 | 0.04 Other | | 0.2899 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 200 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81653 -2003.3309 -2003.3309 -8050.0392 -6073.4869 4146.8082 -22223.439 -2003.3309 0 81700 -2003.4356 -2003.4356 1099.9727 2387.3774 -767.02757 1679.5683 -2003.4356 0 81800 -2003.441 -2003.441 9.4320962 52.427082 -17.146415 -6.9843779 -2003.441 0 81900 -2003.4412 -2003.4412 -7.9762775 -58.553052 41.964943 -7.3407236 -2003.4412 0 82000 -2003.4412 -2003.4412 -9.435715 9.2224671 -28.94751 -8.5821025 -2003.4412 0 82100 -2003.4412 -2003.4412 -2.2854117 0.1593241 -8.9013323 1.885773 -2003.4412 0 82200 -2003.4412 -2003.4412 0.28177684 -0.25001654 -0.067033464 1.1623805 -2003.4412 0 82300 -2003.4412 -2003.4412 0.0016907008 -0.044597651 0.12990524 -0.080235491 -2003.4412 0 82400 -2003.4412 -2003.4412 -0.0013850832 -0.018963421 0.032922429 -0.018114258 -2003.4412 0 82500 -2003.4412 -2003.4412 -0.00019188697 -0.00038075158 -6.1310669e-05 -0.00013359867 -2003.4412 0 82600 -2003.4412 -2003.4412 -3.0780024e-07 -4.9228999e-07 -1.9930569e-07 -2.3180505e-07 -2003.4412 0 82637 -2003.4412 -2003.4412 -4.2944057e-07 -5.489335e-07 -3.8581171e-07 -3.5357649e-07 -2003.4412 0 Loop time of 3.14033 on 1 procs for 984 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 = -2003.33094476 -2003.44118724 -2003.44118724 Force two-norm initial, final = 17.7133 5.48475e-10 Force max component initial, final = 15.9715 3.94359e-10 Final line search alpha, max atom move = 1 3.94359e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.353 | 2.353 | 2.353 | 0.0 | 74.93 Neigh | 0.35877 | 0.35877 | 0.35877 | 0.0 | 11.42 Comm | 0.10298 | 0.10298 | 0.10298 | 0.0 | 3.28 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0024655 | 0.0024655 | 0.0024655 | 0.0 | 0.08 Other | | 0.3229 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 242 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82637 -2004.1753 -2004.1753 -5205.2322 -7626.6027 5815.8759 -13804.97 -2004.1753 0 82700 -2004.216 -2004.216 -164.17597 -1125.1075 142.30698 490.2726 -2004.216 0 82800 -2004.2177 -2004.2177 -5.4574328 -14.029357 -7.1059328 4.7629919 -2004.2177 0 82900 -2004.2177 -2004.2177 2.049342 5.0030062 -15.682253 16.827273 -2004.2177 0 83000 -2004.2177 -2004.2177 -9.527825 -3.3247982 -8.8107037 -16.447973 -2004.2177 0 83100 -2004.2177 -2004.2177 0.00038087192 -0.24847645 -0.0064562881 0.25607535 -2004.2177 0 83200 -2004.2177 -2004.2177 0.056839053 0.068970803 0.044424564 0.057121793 -2004.2177 0 83300 -2004.2177 -2004.2177 0.015954382 0.021586438 0.030205735 -0.0039290277 -2004.2177 0 83400 -2004.2177 -2004.2177 -7.8613103e-06 -7.7710587e-05 -9.7563036e-05 0.00015168969 -2004.2177 0 83500 -2004.2177 -2004.2177 -3.2299969e-09 1.5002831e-07 1.8408912e-07 -3.4380742e-07 -2004.2177 0 83559 -2004.2177 -2004.2177 -4.4016938e-08 -3.3449584e-08 -5.1432731e-08 -4.71685e-08 -2004.2177 0 Loop time of 1.8449 on 1 procs for 922 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 = -2004.17527693 -2004.21769174 -2004.21769174 Force two-norm initial, final = 12.5697 1.19521e-10 Force max component initial, final = 9.91719 3.69301e-11 Final line search alpha, max atom move = 1 3.69301e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3903 | 1.3903 | 1.3903 | 0.0 | 75.36 Neigh | 0.22411 | 0.22411 | 0.22411 | 0.0 | 12.15 Comm | 0.067319 | 0.067319 | 0.067319 | 0.0 | 3.65 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.06 Other | | 0.1618 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 191 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83559 -2004.4379 -2004.4379 -1504.122 -7823.5153 7325.8523 -4014.7029 -2004.4379 0 83600 -2004.4426 -2004.4426 -101.73296 -46.106509 -31.211863 -227.8805 -2004.4426 0 83700 -2004.4427 -2004.4427 -14.106489 -6.2139913 -19.632049 -16.473427 -2004.4427 0 83800 -2004.4427 -2004.4427 -0.38209915 -0.74942833 2.6244263 -3.0212955 -2004.4427 0 83900 -2004.4427 -2004.4427 0.087372494 0.086073662 0.080062402 0.095981417 -2004.4427 0 83986 -2004.4427 -2004.4427 -6.2969765e-06 8.0966524e-05 -7.6843559e-05 -2.3013895e-05 -2004.4427 0 Loop time of 0.781905 on 1 procs for 427 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.43785506 -2004.44272705 -2004.44272705 Force two-norm initial, final = 8.2845 8.39248e-08 Force max component initial, final = 5.61886 5.81609e-08 Final line search alpha, max atom move = 1 5.81609e-08 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58924 | 0.58924 | 0.58924 | 0.0 | 75.36 Neigh | 0.087116 | 0.087116 | 0.087116 | 0.0 | 11.14 Comm | 0.03021 | 0.03021 | 0.03021 | 0.0 | 3.86 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.07 Other | | 0.07472 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83986 -2004.198 -2004.198 1669.6527 315.35053 241.35719 4452.2503 -2004.198 0 84000 -2004.2015 -2004.2015 203.60711 474.83053 214.52584 -78.53504 -2004.2015 0 84100 -2004.2021 -2004.2021 -97.779682 -89.500922 -166.51081 -37.327315 -2004.2021 0 84200 -2004.2021 -2004.2021 2.0311291 2.077869 2.0991989 1.9163196 -2004.2021 0 84300 -2004.2021 -2004.2021 -1.4881806 -3.7916524 1.0647005 -1.73759 -2004.2021 0 84400 -2004.2021 -2004.2021 -0.37669722 -0.77809309 0.70185965 -1.0538582 -2004.2021 0 84500 -2004.2021 -2004.2021 -0.043460597 -0.087887729 -0.014654584 -0.027839477 -2004.2021 0 84600 -2004.2021 -2004.2021 -0.0027067518 -0.00062903676 -0.0078853138 0.00039409506 -2004.2021 0 84700 -2004.2021 -2004.2021 8.3056968e-07 -1.0139032e-05 8.5766891e-07 1.1773072e-05 -2004.2021 0 84800 -2004.2021 -2004.2021 6.0181563e-07 2.6686999e-07 4.3364374e-07 1.1049331e-06 -2004.2021 0 84808 -2004.2021 -2004.2021 5.8172784e-08 1.4641758e-07 -2.3337048e-08 5.1437821e-08 -2004.2021 0 Loop time of 1.45223 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.19800707 -2004.20208606 -2004.20208606 Force two-norm initial, final = 3.40886 1.32465e-10 Force max component initial, final = 3.1974 1.05159e-10 Final line search alpha, max atom move = 1 1.05159e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1339 | 1.1339 | 1.1339 | 0.0 | 78.08 Neigh | 0.11869 | 0.11869 | 0.11869 | 0.0 | 8.17 Comm | 0.054786 | 0.054786 | 0.054786 | 0.0 | 3.77 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.07 Other | | 0.1437 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 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 : 84808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84808 -2003.8902 -2003.8902 2118.19 -7300.2688 7913.3919 5741.4468 -2003.8902 0 84900 -2003.8981 -2003.8981 -137.85765 -108.48274 -100.24528 -204.84494 -2003.8981 0 85000 -2003.8982 -2003.8982 18.93905 -4.9465618 14.294825 47.468888 -2003.8982 0 85100 -2003.8982 -2003.8982 1.3919237 -3.1955961 4.5144289 2.8569382 -2003.8982 0 85200 -2003.8982 -2003.8982 -0.13056963 -0.061689596 0.14370803 -0.47372732 -2003.8982 0 85300 -2003.8982 -2003.8982 0.073440026 0.48907874 -0.20348677 -0.065271892 -2003.8982 0 85400 -2003.8982 -2003.8982 -0.00018504901 -0.00026373026 -0.00010086314 -0.00019055364 -2003.8982 0 85500 -2003.8982 -2003.8982 -8.8116375e-07 3.3200526e-07 -1.3859858e-06 -1.5895107e-06 -2003.8982 0 85539 -2003.8982 -2003.8982 -2.2793002e-08 -8.0416748e-08 -3.8699346e-08 5.0737088e-08 -2003.8982 0 Loop time of 1.70847 on 1 procs for 731 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.89018906 -2003.89821055 -2003.89821055 Force two-norm initial, final = 8.88662 2.12536e-10 Force max component initial, final = 5.68344 5.77766e-11 Final line search alpha, max atom move = 1 5.77766e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.316 | 1.316 | 1.316 | 0.0 | 77.03 Neigh | 0.17444 | 0.17444 | 0.17444 | 0.0 | 10.21 Comm | 0.064315 | 0.064315 | 0.064315 | 0.0 | 3.76 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.06 Other | | 0.1526 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85539 -2003.2854 -2003.2854 4450.9287 -6247.5082 8104.3515 11495.943 -2003.2854 0 85600 -2003.3111 -2003.3111 31.935242 102.43677 -212.20648 205.57544 -2003.3111 0 85700 -2003.3117 -2003.3117 0.56788109 -41.535682 12.46986 30.769465 -2003.3117 0 85800 -2003.3117 -2003.3117 3.9389577 2.2826929 6.0644373 3.4697429 -2003.3117 0 85900 -2003.3117 -2003.3117 -0.10271002 -2.2975432 -0.78346637 2.7728795 -2003.3117 0 86000 -2003.3117 -2003.3117 -0.05958738 0.027937462 -0.12350205 -0.083197549 -2003.3117 0 86100 -2003.3117 -2003.3117 -0.11191059 -0.46590726 0.33859639 -0.20842088 -2003.3117 0 86200 -2003.3117 -2003.3117 -0.29967328 -0.11098985 -0.42430301 -0.36372698 -2003.3117 0 86300 -2003.3117 -2003.3117 0.056972446 0.099020454 -0.028585642 0.10048253 -2003.3117 0 86400 -2003.3117 -2003.3117 2.0765874e-05 -0.00022487711 -1.1770362e-05 0.0002989451 -2003.3117 0 86500 -2003.3117 -2003.3117 5.9779195e-07 -4.1607118e-06 6.2537398e-06 -2.9965209e-07 -2003.3117 0 86600 -2003.3117 -2003.3117 -2.0114105e-07 2.8649903e-07 -1.7562883e-07 -7.1429335e-07 -2003.3117 0 86700 -2003.3117 -2003.3117 8.8289159e-08 -8.1484018e-08 2.9047527e-07 5.5876221e-08 -2003.3117 0 86705 -2003.3117 -2003.3117 -5.1097346e-08 -7.5962901e-08 -1.7899535e-08 -5.9429602e-08 -2003.3117 0 Loop time of 1.98518 on 1 procs for 1166 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 = -2003.28544417 -2003.31167238 -2003.31167238 Force two-norm initial, final = 11.427 1.05309e-10 Force max component initial, final = 8.25721 5.45853e-11 Final line search alpha, max atom move = 1 5.45853e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5785 | 1.5785 | 1.5785 | 0.0 | 79.52 Neigh | 0.12578 | 0.12578 | 0.12578 | 0.0 | 6.34 Comm | 0.06976 | 0.06976 | 0.06976 | 0.0 | 3.51 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.02 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.06 Other | | 0.2095 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 126 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86705 -2002.5784 -2002.5784 5333.0724 -5254.35 7264.4576 13989.11 -2002.5784 0 86800 -2002.6146 -2002.6146 28.006061 20.136531 -8.4855223 72.367175 -2002.6146 0 86900 -2002.615 -2002.615 10.418987 9.0604379 9.0929722 13.103552 -2002.615 0 87000 -2002.615 -2002.615 -1.1755467 4.1525265 -4.8829256 -2.7962411 -2002.615 0 87100 -2002.615 -2002.615 -1.0311198 -2.2926113 0.67100014 -1.4717483 -2002.615 0 87172 -2002.615 -2002.615 -0.24370074 -0.15663584 -0.07627201 -0.49819437 -2002.615 0 Loop time of 0.934964 on 1 procs for 467 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.57837914 -2002.61504987 -2002.61504987 Force two-norm initial, final = 12.4316 0.000384134 Force max component initial, final = 10.0499 0.000357889 Final line search alpha, max atom move = 1 0.000357889 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62774 | 0.62774 | 0.62774 | 0.0 | 67.14 Neigh | 0.18861 | 0.18861 | 0.18861 | 0.0 | 20.17 Comm | 0.038361 | 0.038361 | 0.038361 | 0.0 | 4.10 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.06 Other | | 0.07963 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 170 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 : 87172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87172 -2001.8982 -2001.8982 5224.3961 -4230.2876 6154.5691 13748.907 -2001.8982 0 87200 -2001.9299 -2001.9299 564.69862 356.72182 -291.25942 1628.6335 -2001.9299 0 87300 -2001.9329 -2001.9329 -40.771657 -59.480091 151.47577 -214.31065 -2001.9329 0 87400 -2001.9332 -2001.9332 -3.8279923 -3.7910812 3.1472211 -10.840117 -2001.9332 0 87500 -2001.9332 -2001.9332 1.3018067 -1.4181453 0.62710033 4.696465 -2001.9332 0 87600 -2001.9332 -2001.9332 0.16438977 -0.027578892 0.38844933 0.13229886 -2001.9332 0 87700 -2001.9332 -2001.9332 0.032444937 0.0058202314 0.056497313 0.035017266 -2001.9332 0 87800 -2001.9332 -2001.9332 0.00070866875 -0.00066108225 0.0010532878 0.0017338007 -2001.9332 0 87900 -2001.9332 -2001.9332 8.1496185e-05 0.00033869264 0.00097960413 -0.0010738082 -2001.9332 0 88000 -2001.9332 -2001.9332 5.0376552e-07 9.3395737e-07 2.6398472e-07 3.1335448e-07 -2001.9332 0 88100 -2001.9332 -2001.9332 1.9185199e-08 -7.6052348e-08 2.0652229e-07 -7.2914343e-08 -2001.9332 0 88116 -2001.9332 -2001.9332 6.7841898e-08 5.8953486e-08 7.8909725e-08 6.5662484e-08 -2001.9332 0 Loop time of 1.62915 on 1 procs for 944 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.89815079 -2001.93319631 -2001.93319631 Force two-norm initial, final = 11.7474 8.70435e-11 Force max component initial, final = 9.87968 5.67117e-11 Final line search alpha, max atom move = 1 5.67117e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2259 | 1.2259 | 1.2259 | 0.0 | 75.25 Neigh | 0.18418 | 0.18418 | 0.18418 | 0.0 | 11.31 Comm | 0.064553 | 0.064553 | 0.064553 | 0.0 | 3.96 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.02 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.06 Other | | 0.1532 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 176 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88116 -2001.3194 -2001.3194 4341.0336 -3317.9628 4734.817 11606.247 -2001.3194 0 88200 -2001.3448 -2001.3448 -37.726062 -117.6382 60.21908 -55.759067 -2001.3448 0 88300 -2001.3451 -2001.3451 -9.442074 -6.9176318 1.4266979 -22.835288 -2001.3451 0 88400 -2001.3451 -2001.3451 10.949746 38.335172 0.16183235 -5.647768 -2001.3451 0 88500 -2001.3451 -2001.3451 2.2877434 0.83157896 0.17980305 5.8518483 -2001.3451 0 88600 -2001.3451 -2001.3451 0.032967924 0.039263653 0.036920573 0.022719546 -2001.3451 0 88700 -2001.3451 -2001.3451 0.00039982907 -0.00024982739 0.0022675473 -0.00081823268 -2001.3451 0 88800 -2001.3451 -2001.3451 2.1664281e-06 2.1283912e-06 3.6933608e-06 6.7753211e-07 -2001.3451 0 88900 -2001.3451 -2001.3451 2.7533808e-07 1.171726e-06 1.7500413e-07 -5.2071588e-07 -2001.3451 0 88921 -2001.3451 -2001.3451 4.3196314e-08 3.7745707e-08 7.3442999e-08 1.8400235e-08 -2001.3451 0 Loop time of 1.99334 on 1 procs for 805 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.31936441 -2001.34508052 -2001.34508052 Force two-norm initial, final = 9.76669 7.009e-11 Force max component initial, final = 8.34198 5.2795e-11 Final line search alpha, max atom move = 1 5.2795e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3624 | 1.3624 | 1.3624 | 0.0 | 68.35 Neigh | 0.35791 | 0.35791 | 0.35791 | 0.0 | 17.96 Comm | 0.083845 | 0.083845 | 0.083845 | 0.0 | 4.21 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.04 Other | | 0.1881 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 161 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88921 -2000.8802 -2000.8802 3357.2355 -2228.18 3410.6173 8889.2692 -2000.8802 0 89000 -2000.895 -2000.895 -50.587325 -86.53602 -69.329734 4.1037776 -2000.895 0 89100 -2000.8952 -2000.8952 -63.109898 -127.57615 29.208831 -90.962372 -2000.8952 0 89200 -2000.8952 -2000.8952 -1.1052142 -0.63427647 -0.65112463 -2.0302414 -2000.8952 0 89300 -2000.8952 -2000.8952 0.24335898 0.24462464 0.064542357 0.42090994 -2000.8952 0 89400 -2000.8952 -2000.8952 -0.26879865 -0.15759945 -0.42344919 -0.22534732 -2000.8952 0 89500 -2000.8952 -2000.8952 0.22316141 0.22988682 0.17398155 0.26561586 -2000.8952 0 89600 -2000.8952 -2000.8952 -0.051476602 -0.27490061 0.24091782 -0.12044702 -2000.8952 0 89700 -2000.8952 -2000.8952 -0.008868781 0.0036224729 -0.0023084194 -0.027920397 -2000.8952 0 89800 -2000.8952 -2000.8952 -0.0024446988 -0.0026250224 -0.0014779179 -0.0032311561 -2000.8952 0 89900 -2000.8952 -2000.8952 -0.00023301526 -3.1549976e-05 -0.00042084475 -0.00024665106 -2000.8952 0 90000 -2000.8952 -2000.8952 4.5757825e-06 1.2758501e-06 8.5278111e-06 3.9236861e-06 -2000.8952 0 90089 -2000.8952 -2000.8952 3.1464425e-08 8.7864958e-08 4.2551869e-09 2.2731294e-09 -2000.8952 0 Loop time of 2.11885 on 1 procs for 1168 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 = -2000.88016172 -2000.89523453 -2000.89523453 Force two-norm initial, final = 7.37165 6.82922e-11 Force max component initial, final = 6.39043 6.31788e-11 Final line search alpha, max atom move = 1 6.31788e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6826 | 1.6826 | 1.6826 | 0.0 | 79.41 Neigh | 0.16142 | 0.16142 | 0.16142 | 0.0 | 7.62 Comm | 0.07374 | 0.07374 | 0.07374 | 0.0 | 3.48 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.0013127 | 0.0013127 | 0.0013127 | 0.0 | 0.06 Other | | 0.1994 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 148 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90089 -2000.6039 -2000.6039 2209.8666 -1395.5028 2262.8541 5762.2485 -2000.6039 0 90100 -2000.6088 -2000.6088 -413.4537 -1114.0221 -333.21664 206.87765 -2000.6088 0 90200 -2000.6101 -2000.6101 -50.216825 -11.196084 -101.38989 -38.064501 -2000.6101 0 90300 -2000.6101 -2000.6101 1.5562963 4.8733469 -5.0696156 4.8651577 -2000.6101 0 90400 -2000.6101 -2000.6101 -0.78262071 -0.78469396 -0.33437794 -1.2287902 -2000.6101 0 90500 -2000.6101 -2000.6101 0.016457852 0.030331682 0.0068940446 0.012147829 -2000.6101 0 90600 -2000.6101 -2000.6101 0.00029500129 0.00039179853 0.00034538228 0.00014782305 -2000.6101 0 90700 -2000.6101 -2000.6101 1.2091844e-05 2.8190357e-05 1.9311468e-05 -1.1226293e-05 -2000.6101 0 90770 -2000.6101 -2000.6101 -5.948332e-06 4.5179727e-06 -7.5838738e-06 -1.4779095e-05 -2000.6101 0 Loop time of 1.17478 on 1 procs for 681 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 = -2000.60386846 -2000.61009441 -2000.61009441 Force two-norm initial, final = 4.77475 1.29518e-08 Force max component initial, final = 4.1431 1.06261e-08 Final line search alpha, max atom move = 1 1.06261e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89721 | 0.89721 | 0.89721 | 0.0 | 76.37 Neigh | 0.12903 | 0.12903 | 0.12903 | 0.0 | 10.98 Comm | 0.04407 | 0.04407 | 0.04407 | 0.0 | 3.75 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.06 Other | | 0.1036 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 124 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 : 90770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90770 -2000.4994 -2000.4994 767.43181 -619.25482 770.24763 2151.3026 -2000.4994 0 90800 -2000.5002 -2000.5002 -1.2176855 -55.787558 45.883365 6.2511372 -2000.5002 0 90900 -2000.5003 -2000.5003 3.0570119 8.3953704 -20.152023 20.927688 -2000.5003 0 91000 -2000.5003 -2000.5003 -3.1495184 -6.9562622 -1.6846778 -0.80761508 -2000.5003 0 91100 -2000.5003 -2000.5003 0.29445369 0.012048516 1.5063312 -0.63501869 -2000.5003 0 91200 -2000.5003 -2000.5003 -0.47637928 -0.5515662 -0.16516423 -0.71240742 -2000.5003 0 91300 -2000.5003 -2000.5003 -0.053854566 -0.037118874 -0.078720656 -0.045724169 -2000.5003 0 91400 -2000.5003 -2000.5003 -0.0020124613 -0.002375921 -0.0070649883 0.0034035253 -2000.5003 0 91500 -2000.5003 -2000.5003 1.6559722e-06 -0.00059109196 -0.00041412732 0.0010101872 -2000.5003 0 91600 -2000.5003 -2000.5003 1.0443471e-07 1.1802104e-07 1.9956778e-07 -4.2846788e-09 -2000.5003 0 91605 -2000.5003 -2000.5003 2.1732975e-08 -1.2622679e-07 4.1241559e-07 -2.2098988e-07 -2000.5003 0 Loop time of 1.4078 on 1 procs for 835 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 = -2000.49937885 -2000.5003043 -2000.5003043 Force two-norm initial, final = 1.78722 3.58148e-10 Force max component initial, final = 1.54697 2.96571e-10 Final line search alpha, max atom move = 1 2.96571e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1069 | 1.1069 | 1.1069 | 0.0 | 78.63 Neigh | 0.10235 | 0.10235 | 0.10235 | 0.0 | 7.27 Comm | 0.050387 | 0.050387 | 0.050387 | 0.0 | 3.58 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.06 Other | | 0.147 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 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 : 91605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91605 -2000.5683 -2000.5683 -516.78773 223.36636 -475.4515 -1298.2781 -2000.5683 0 91700 -2000.5687 -2000.5687 -0.06707268 -20.103019 9.6303149 10.271486 -2000.5687 0 91800 -2000.5687 -2000.5687 0.4632326 0.8213953 0.33945531 0.22884717 -2000.5687 0 91900 -2000.5687 -2000.5687 -0.45688775 0.23359044 -0.4447435 -1.1595102 -2000.5687 0 92000 -2000.5687 -2000.5687 -0.065256307 -0.043542691 -0.030813143 -0.12141309 -2000.5687 0 92100 -2000.5687 -2000.5687 0.018070206 0.031676617 0.0062591974 0.016274803 -2000.5687 0 92200 -2000.5687 -2000.5687 -1.695423e-06 -6.9313636e-06 1.1828912e-06 6.6220356e-07 -2000.5687 0 92211 -2000.5687 -2000.5687 -3.0189603e-06 2.5471098e-05 -2.4467946e-05 -1.0060033e-05 -2000.5687 0 Loop time of 1.12117 on 1 procs for 606 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 = -2000.56834781 -2000.56866622 -2000.56866622 Force two-norm initial, final = 1.054 2.79137e-08 Force max component initial, final = 0.933606 1.8316e-08 Final line search alpha, max atom move = 1 1.8316e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8879 | 0.8879 | 0.8879 | 0.0 | 79.19 Neigh | 0.084225 | 0.084225 | 0.084225 | 0.0 | 7.51 Comm | 0.03786 | 0.03786 | 0.03786 | 0.0 | 3.38 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.06 Other | | 0.1104 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 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 : 92211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92211 -2000.8092 -2000.8092 -1754.4198 1116.0959 -1696.0021 -4683.3532 -2000.8092 0 92300 -2000.8134 -2000.8134 -185.20649 -336.9294 -126.57303 -92.117023 -2000.8134 0 92400 -2000.8135 -2000.8135 5.8676888 7.1787711 5.7692687 4.6550266 -2000.8135 0 92500 -2000.8135 -2000.8135 -1.1893415 -0.60577793 -1.5899629 -1.3722835 -2000.8135 0 92600 -2000.8135 -2000.8135 0.13191907 0.11236339 0.1820966 0.1012972 -2000.8135 0 92700 -2000.8135 -2000.8135 0.0014894846 -0.00069594232 0.0080933172 -0.0029289211 -2000.8135 0 92800 -2000.8135 -2000.8135 0.00064383033 0.0018550414 0.00058774969 -0.00051130013 -2000.8135 0 92900 -2000.8135 -2000.8135 2.1335651e-05 2.5742406e-05 -9.0985529e-05 0.00012925008 -2000.8135 0 93000 -2000.8135 -2000.8135 7.0825067e-08 2.3461056e-08 4.8750769e-08 1.4026338e-07 -2000.8135 0 93009 -2000.8135 -2000.8135 -1.3775863e-07 -2.8021166e-07 -1.6941094e-07 3.6346722e-08 -2000.8135 0 Loop time of 1.39527 on 1 procs for 798 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 = -2000.80921397 -2000.81347866 -2000.81347866 Force two-norm initial, final = 3.84183 2.54978e-10 Force max component initial, final = 3.36776 2.01475e-10 Final line search alpha, max atom move = 1 2.01475e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0949 | 1.0949 | 1.0949 | 0.0 | 78.47 Neigh | 0.12022 | 0.12022 | 0.12022 | 0.0 | 8.62 Comm | 0.048634 | 0.048634 | 0.048634 | 0.0 | 3.49 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.06 Other | | 0.1304 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93009 -2001.2144 -2001.2144 -2848.7835 2051.0552 -2891.871 -7705.5348 -2001.2144 0 93100 -2001.2263 -2001.2263 -28.724056 -37.811337 -16.850393 -31.510438 -2001.2263 0 93200 -2001.2264 -2001.2264 -7.1543342 -10.631171 -14.268558 3.4367262 -2001.2264 0 93300 -2001.2264 -2001.2264 4.8833072 8.5205699 0.20817334 5.9211783 -2001.2264 0 93400 -2001.2264 -2001.2264 0.23634096 1.5159119 -0.49366661 -0.31322244 -2001.2264 0 93500 -2001.2264 -2001.2264 0.77964121 1.4637838 -0.33778715 1.212927 -2001.2264 0 93600 -2001.2264 -2001.2264 0.16130898 0.31541716 0.077913025 0.09059676 -2001.2264 0 93682 -2001.2264 -2001.2264 -0.14465654 -0.24452239 -0.05588517 -0.13356205 -2001.2264 0 Loop time of 1.28127 on 1 procs for 673 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 = -2001.21444852 -2001.22641004 -2001.22641004 Force two-norm initial, final = 6.3858 0.000227676 Force max component initial, final = 5.54051 0.000175785 Final line search alpha, max atom move = 1 0.000175785 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95861 | 0.95861 | 0.95861 | 0.0 | 74.82 Neigh | 0.14653 | 0.14653 | 0.14653 | 0.0 | 11.44 Comm | 0.045329 | 0.045329 | 0.045329 | 0.0 | 3.54 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.06 Other | | 0.1299 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62597 ave 62597 max 62597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62597 Ave neighs/atom = 539.629 Neighbor list builds = 138 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93682 -2001.7657 -2001.7657 -3815.0457 2807.1115 -4027.4658 -10224.783 -2001.7657 0 93700 -2001.7844 -2001.7844 1556.5466 573.62449 2141.9865 1954.0287 -2001.7844 0 93800 -2001.7873 -2001.7873 23.947174 -6.5355978 7.447598 70.92952 -2001.7873 0 93900 -2001.7875 -2001.7875 -19.942535 -30.775892 -11.30322 -17.748493 -2001.7875 0 94000 -2001.7875 -2001.7875 -2.6870786 19.000933 -57.897406 30.835237 -2001.7875 0 94100 -2001.7875 -2001.7875 -0.45970368 -0.38193311 -0.38465493 -0.612523 -2001.7875 0 94200 -2001.7875 -2001.7875 -0.2060951 -0.081312929 -0.97346389 0.43649153 -2001.7875 0 94300 -2001.7875 -2001.7875 -0.10301814 -0.60339258 -0.14008825 0.43442641 -2001.7875 0 94400 -2001.7875 -2001.7875 -0.30766143 -0.52455502 0.13398348 -0.53241275 -2001.7875 0 94500 -2001.7875 -2001.7875 -0.15913473 -0.3364076 0.12534282 -0.26633942 -2001.7875 0 94600 -2001.7875 -2001.7875 -0.0307631 -0.02766478 0.048538185 -0.1131627 -2001.7875 0 94700 -2001.7875 -2001.7875 -0.040058191 -0.10333851 -0.073959275 0.057123209 -2001.7875 0 94800 -2001.7875 -2001.7875 -0.00076497689 0.0084905522 0.0051402648 -0.015925748 -2001.7875 0 94849 -2001.7875 -2001.7875 8.2564641e-05 0.00025357126 0.00021581786 -0.00022169519 -2001.7875 0 Loop time of 2.2328 on 1 procs for 1167 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 = -2001.7656995 -2001.78746369 -2001.78746369 Force two-norm initial, final = 8.54186 2.94336e-07 Force max component initial, final = 7.35087 1.8225e-07 Final line search alpha, max atom move = 1 1.8225e-07 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7332 | 1.7332 | 1.7332 | 0.0 | 77.63 Neigh | 0.17284 | 0.17284 | 0.17284 | 0.0 | 7.74 Comm | 0.073541 | 0.073541 | 0.073541 | 0.0 | 3.29 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.0013251 | 0.0013251 | 0.0013251 | 0.0 | 0.06 Other | | 0.2516 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62613 ave 62613 max 62613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62613 Ave neighs/atom = 539.767 Neighbor list builds = 156 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94849 -2002.4256 -2002.4256 -4488.9996 3713.7443 -5155.8417 -12024.901 -2002.4256 0 94900 -2002.4548 -2002.4548 253.65751 111.47767 395.06302 254.43183 -2002.4548 0 95000 -2002.4564 -2002.4564 50.356348 124.03681 44.474981 -17.442752 -2002.4564 0 95100 -2002.4564 -2002.4564 -1.9746401 -2.8394261 2.594035 -5.6785292 -2002.4564 0 95200 -2002.4564 -2002.4564 -0.84627189 0.61108019 -1.2568465 -1.8930493 -2002.4564 0 95300 -2002.4564 -2002.4564 -0.16944664 -0.25599044 -0.19948231 -0.052867186 -2002.4564 0 95400 -2002.4564 -2002.4564 -0.020341597 -0.028878173 -0.017518104 -0.014628516 -2002.4564 0 95500 -2002.4564 -2002.4564 -0.00011075397 0.00016342553 -0.00025674349 -0.00023894395 -2002.4564 0 95600 -2002.4564 -2002.4564 -1.7568894e-05 -1.6581196e-05 -1.9640784e-05 -1.6484701e-05 -2002.4564 0 95627 -2002.4564 -2002.4564 -1.1475833e-06 -3.9945993e-06 -4.8750997e-06 5.426949e-06 -2002.4564 0 Loop time of 1.46915 on 1 procs for 778 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 = -2002.42561346 -2002.45638091 -2002.45638091 Force two-norm initial, final = 10.2291 6.25542e-09 Force max component initial, final = 8.64337 3.90102e-09 Final line search alpha, max atom move = 1 3.90102e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0665 | 1.0665 | 1.0665 | 0.0 | 72.59 Neigh | 0.20482 | 0.20482 | 0.20482 | 0.0 | 13.94 Comm | 0.070216 | 0.070216 | 0.070216 | 0.0 | 4.78 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.06 Other | | 0.1265 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62645 ave 62645 max 62645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62645 Ave neighs/atom = 540.043 Neighbor list builds = 160 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95627 -2003.1302 -2003.1302 -4902.4976 4536.0556 -6213.9514 -13029.597 -2003.1302 0 95700 -2003.1645 -2003.1645 80.639914 -10.382133 59.457947 192.84393 -2003.1645 0 95800 -2003.1653 -2003.1653 -27.609559 -38.599328 -14.660533 -29.568816 -2003.1653 0 95900 -2003.1653 -2003.1653 -16.067064 -39.158905 11.659695 -20.701982 -2003.1653 0 96000 -2003.1653 -2003.1653 4.3196348 8.1583834 7.7149002 -2.9143792 -2003.1653 0 96100 -2003.1653 -2003.1653 1.05537 2.1163942 -0.14611568 1.1958314 -2003.1653 0 96200 -2003.1653 -2003.1653 0.12322976 0.78454845 -1.5753607 1.1605015 -2003.1653 0 96300 -2003.1653 -2003.1653 0.08963345 0.10961322 0.75327697 -0.59398984 -2003.1653 0 96400 -2003.1653 -2003.1653 -0.40036021 -0.39798622 -0.49994034 -0.30315409 -2003.1653 0 96500 -2003.1653 -2003.1653 -0.061097926 -0.036804246 -0.068962642 -0.07752689 -2003.1653 0 96600 -2003.1653 -2003.1653 -0.037480884 -0.019763458 -0.084838206 -0.0078409896 -2003.1653 0 96700 -2003.1653 -2003.1653 0.0052608081 0.025780701 0.010142088 -0.020140365 -2003.1653 0 96800 -2003.1653 -2003.1653 0.001671341 0.001478548 0.001949402 0.001586073 -2003.1653 0 96900 -2003.1653 -2003.1653 1.4177353e-06 1.3511007e-06 1.7132436e-06 1.1888617e-06 -2003.1653 0 97000 -2003.1653 -2003.1653 4.4746155e-07 -4.8983355e-07 -1.0398954e-07 1.9362078e-06 -2003.1653 0 97064 -2003.1653 -2003.1653 2.6751805e-08 5.1485292e-08 7.8274324e-08 -4.9504201e-08 -2003.1653 0 Loop time of 2.4151 on 1 procs for 1437 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 = -2003.13021654 -2003.16527384 -2003.16527384 Force two-norm initial, final = 11.3298 8.19848e-11 Force max component initial, final = 9.36345 5.6243e-11 Final line search alpha, max atom move = 1 5.6243e-11 Iterations, force evaluations = 1437 2874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9224 | 1.9224 | 1.9224 | 0.0 | 79.60 Neigh | 0.1669 | 0.1669 | 0.1669 | 0.0 | 6.91 Comm | 0.10282 | 0.10282 | 0.10282 | 0.0 | 4.26 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.01 Modify | 0.001513 | 0.001513 | 0.001513 | 0.0 | 0.06 Other | | 0.2211 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62653 ave 62653 max 62653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62653 Ave neighs/atom = 540.112 Neighbor list builds = 154 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 : 97064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97064 -2003.7724 -2003.7724 -4213.7966 5666.141 -7054.6086 -11252.922 -2003.7724 0 97100 -2003.7987 -2003.7987 416.88083 183.35186 561.01357 506.27706 -2003.7987 0 97200 -2003.8005 -2003.8005 52.822467 74.870417 152.78517 -69.188186 -2003.8005 0 97300 -2003.8005 -2003.8005 -25.742845 -34.696614 13.505798 -56.037718 -2003.8005 0 97400 -2003.8005 -2003.8005 0.36457853 -15.891859 9.9662473 7.0193475 -2003.8005 0 97500 -2003.8005 -2003.8005 -3.0082624 -4.0528227 -1.6060102 -3.3659542 -2003.8005 0 97600 -2003.8005 -2003.8005 0.29182342 0.33585509 -0.67504472 1.2146599 -2003.8005 0 97700 -2003.8005 -2003.8005 -0.026069715 0.11263803 0.15834846 -0.34919564 -2003.8005 0 97800 -2003.8005 -2003.8005 0.054707386 0.38712947 -0.43308452 0.21007721 -2003.8005 0 97900 -2003.8005 -2003.8005 0.00021705931 -0.0025871595 0.00073927125 0.0024990662 -2003.8005 0 98000 -2003.8005 -2003.8005 1.5062179e-05 2.3176453e-06 4.3828955e-05 -9.6006432e-07 -2003.8005 0 98007 -2003.8005 -2003.8005 -1.1513547e-05 -1.7435613e-05 -5.1795258e-06 -1.1925504e-05 -2003.8005 0 Loop time of 1.77972 on 1 procs for 943 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 = -2003.77238468 -2003.80051489 -2003.80051489 Force two-norm initial, final = 10.7604 1.67781e-08 Force max component initial, final = 8.08476 1.25215e-08 Final line search alpha, max atom move = 1 1.25215e-08 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3807 | 1.3807 | 1.3807 | 0.0 | 77.58 Neigh | 0.17589 | 0.17589 | 0.17589 | 0.0 | 9.88 Comm | 0.073282 | 0.073282 | 0.073282 | 0.0 | 4.12 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.06 Other | | 0.1485 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 150 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98007 -2004.189 -2004.189 -2652.1063 6737.032 -7523.2106 -7170.1403 -2004.189 0 98100 -2004.2012 -2004.2012 209.22116 279.61161 169.62314 178.42873 -2004.2012 0 98200 -2004.2013 -2004.2013 26.334738 -9.5579042 62.95413 25.607989 -2004.2013 0 98300 -2004.2013 -2004.2013 1.6479817 0.38513061 1.3472987 3.2115159 -2004.2013 0 98400 -2004.2013 -2004.2013 0.29629886 -0.66104717 0.30183684 1.2481069 -2004.2013 0 98500 -2004.2013 -2004.2013 0.018059695 -0.068769483 -0.012521623 0.13547019 -2004.2013 0 98600 -2004.2013 -2004.2013 -0.33749142 -0.37495255 -0.35160724 -0.28591448 -2004.2013 0 98700 -2004.2013 -2004.2013 -0.010090809 0.087626907 0.050369343 -0.16826868 -2004.2013 0 98800 -2004.2013 -2004.2013 -0.00020575598 0.0012742413 -0.002908561 0.0010170517 -2004.2013 0 98900 -2004.2013 -2004.2013 -2.9322423e-06 3.1379181e-07 -5.952978e-06 -3.1575407e-06 -2004.2013 0 99000 -2004.2013 -2004.2013 4.6231842e-07 6.8984553e-07 2.2310027e-07 4.7400946e-07 -2004.2013 0 99100 -2004.2013 -2004.2013 -3.7443491e-07 -3.3460521e-07 -5.0176088e-07 -2.8693864e-07 -2004.2013 0 99125 -2004.2013 -2004.2013 -1.3656123e-09 -2.8994736e-09 1.6232743e-08 -1.7430106e-08 -2004.2013 0 Loop time of 2.03214 on 1 procs for 1118 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 = -2004.18901865 -2004.20128108 -2004.20128108 Force two-norm initial, final = 9.08342 5.20026e-11 Force max component initial, final = 5.40403 1.35876e-11 Final line search alpha, max atom move = 1 1.35876e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6603 | 1.6603 | 1.6603 | 0.0 | 81.70 Neigh | 0.13238 | 0.13238 | 0.13238 | 0.0 | 6.51 Comm | 0.067126 | 0.067126 | 0.067126 | 0.0 | 3.30 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.06 Other | | 0.1708 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 118 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 : 99125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99125 -2004.1873 -2004.1873 110.91213 7562.9855 -7436.5335 206.28434 -2004.1873 0 99200 -2004.1887 -2004.1887 -0.13495257 -0.39133798 -0.1558843 0.14236457 -2004.1887 0 99300 -2004.1887 -2004.1887 0.17623749 0.037857186 0.4961625 -0.0053072295 -2004.1887 0 99400 -2004.1887 -2004.1887 0.013918755 0.0065891782 0.023137573 0.012029514 -2004.1887 0 99500 -2004.1887 -2004.1887 -0.0012421922 -0.0057033089 0.005838785 -0.0038620527 -2004.1887 0 99600 -2004.1887 -2004.1887 -9.3433944e-07 -2.4757604e-07 -1.2640344e-05 1.0084901e-05 -2004.1887 0 99700 -2004.1887 -2004.1887 -7.4263279e-08 -6.327547e-08 -9.6348675e-08 -6.3165692e-08 -2004.1887 0 99800 -2004.1887 -2004.1887 1.4234613e-09 -2.8803078e-08 3.3783428e-08 -7.0996569e-10 -2004.1887 0 99805 -2004.1887 -2004.1887 -3.1092009e-08 -4.4712475e-08 1.4449748e-08 -6.30133e-08 -2004.1887 0 Loop time of 1.14062 on 1 procs for 680 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 = -2004.18730115 -2004.18870963 -2004.18870963 Force two-norm initial, final = 7.61959 6.00702e-11 Force max component initial, final = 5.43194 4.52579e-11 Final line search alpha, max atom move = 1 4.52579e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96256 | 0.96256 | 0.96256 | 0.0 | 84.39 Neigh | 0.008194 | 0.008194 | 0.008194 | 0.0 | 0.72 Comm | 0.052033 | 0.052033 | 0.052033 | 0.0 | 4.56 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.06 Other | | 0.1169 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 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 : 99805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99805 -2003.6169 -2003.6169 3919.9837 7916.7813 -6643.6872 10486.857 -2003.6169 0 99900 -2003.6397 -2003.6397 -15.379689 62.265593 -42.696904 -65.707755 -2003.6397 0 100000 -2003.6398 -2003.6398 22.710416 37.356905 -6.7997948 37.574137 -2003.6398 0 100100 -2003.6398 -2003.6398 -7.1179926 -9.9550033 -7.2482247 -4.1507497 -2003.6398 0 100200 -2003.6398 -2003.6398 1.4670057 2.9714143 -0.88316455 2.3127673 -2003.6398 0 100300 -2003.6398 -2003.6398 0.70272083 0.27185778 2.729636 -0.89333128 -2003.6398 0 100400 -2003.6398 -2003.6398 0.26456152 0.26022178 0.76813694 -0.23467416 -2003.6398 0 100499 -2003.6398 -2003.6398 -0.3378833 -0.40939526 -0.26530747 -0.33894717 -2003.6398 0 Loop time of 1.27488 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 = -2003.61694533 -2003.63976512 -2003.63976512 Force two-norm initial, final = 10.9121 0.000562541 Force max component initial, final = 7.53198 0.000294033 Final line search alpha, max atom move = 1 0.000294033 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93411 | 0.93411 | 0.93411 | 0.0 | 73.27 Neigh | 0.17561 | 0.17561 | 0.17561 | 0.0 | 13.78 Comm | 0.04995 | 0.04995 | 0.04995 | 0.0 | 3.92 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.06 Other | | 0.1143 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 158 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100499 -2002.4748 -2002.4748 7921.5288 7361.9988 -5331.6456 21734.233 -2002.4748 0 100500 -2002.4801 -2002.4801 -5712.9253 -4634.2062 -7780.5739 -4723.9959 -2002.4801 0 100600 -2002.5627 -2002.5627 70.442377 311.90583 -46.321188 -54.257514 -2002.5627 0 100700 -2002.5631 -2002.5631 1.2111835 15.289041 21.02601 -32.6815 -2002.5631 0 100800 -2002.5631 -2002.5631 -17.474069 -26.269232 35.27915 -61.432124 -2002.5631 0 100900 -2002.5631 -2002.5631 14.795318 48.376349 -34.279925 30.289531 -2002.5631 0 101000 -2002.5631 -2002.5631 -0.74600522 -0.82653961 -1.3321206 -0.079355439 -2002.5631 0 101100 -2002.5631 -2002.5631 0.28210091 -0.0059132565 0.55187115 0.30034484 -2002.5631 0 101155 -2002.5631 -2002.5631 -0.18567642 0.59792597 -0.84965863 -0.30529661 -2002.5631 0 Loop time of 1.35438 on 1 procs for 656 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.47483807 -2002.56309938 -2002.56309938 Force two-norm initial, final = 17.8093 0.000847766 Force max component initial, final = 15.6128 0.000610675 Final line search alpha, max atom move = 1 0.000610675 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92195 | 0.92195 | 0.92195 | 0.0 | 68.07 Neigh | 0.27423 | 0.27423 | 0.27423 | 0.0 | 20.25 Comm | 0.050537 | 0.050537 | 0.050537 | 0.0 | 3.73 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.05 Other | | 0.1067 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 203 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101155 -2000.9309 -2000.9309 11140.269 6020.2311 -3802.4093 31202.986 -2000.9309 0 101200 -2001.0938 -2001.0938 -327.5612 1928.0395 -2167.7767 -742.94636 -2001.0938 0 101300 -2001.1005 -2001.1005 -51.661909 -26.990651 -48.926527 -79.068549 -2001.1005 0 101400 -2001.1009 -2001.1009 -10.873593 14.982962 -99.956299 52.352558 -2001.1009 0 101500 -2001.101 -2001.101 -10.380981 -28.5317 -2.5093097 -0.1019317 -2001.101 0 101600 -2001.101 -2001.101 1.284137 5.5309115 -2.8001756 1.1216751 -2001.101 0 101700 -2001.101 -2001.101 1.9110468 2.5062855 9.6293153 -6.4024605 -2001.101 0 101800 -2001.101 -2001.101 0.19961231 0.65601637 -0.90948445 0.85230501 -2001.101 0 101900 -2001.101 -2001.101 0.0038756373 0.10913788 -0.092094466 -0.0054165068 -2001.101 0 102000 -2001.101 -2001.101 0.00016346296 -0.0018891042 0.0017769766 0.00060251643 -2001.101 0 102100 -2001.101 -2001.101 2.2657689e-07 8.5236148e-07 3.9603451e-07 -5.6866531e-07 -2001.101 0 102134 -2001.101 -2001.101 6.4423794e-07 9.4275847e-07 8.6673382e-07 1.2322151e-07 -2001.101 0 Loop time of 2.69156 on 1 procs for 979 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.93093831 -2001.1009846 -2001.1009846 Force two-norm initial, final = 24.3106 1.09509e-09 Force max component initial, final = 22.4225 6.77818e-10 Final line search alpha, max atom move = 1 6.77818e-10 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0974 | 2.0974 | 2.0974 | 0.0 | 77.92 Neigh | 0.26406 | 0.26406 | 0.26406 | 0.0 | 9.81 Comm | 0.089786 | 0.089786 | 0.089786 | 0.0 | 3.34 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.04 Other | | 0.239 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 227 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102134 -1999.2192 -1999.2192 13056.527 4221.6558 -2333.6434 37281.569 -1999.2192 0 102200 -1999.4423 -1999.4423 241.68604 79.111411 454.45423 191.4925 -1999.4423 0 102300 -1999.4475 -1999.4475 -46.681105 -63.078045 -96.175066 19.209797 -1999.4475 0 102400 -1999.4475 -1999.4475 -2.8022461 13.014814 20.490873 -41.912425 -1999.4475 0 102500 -1999.4475 -1999.4475 2.0701172 1.076771 3.6331993 1.5003813 -1999.4475 0 102600 -1999.4475 -1999.4475 -9.3557628 -12.130668 2.5696663 -18.506287 -1999.4475 0 102700 -1999.4475 -1999.4475 -0.086969403 -0.071335517 -0.19903643 0.0094637357 -1999.4475 0 102800 -1999.4475 -1999.4475 0.1839668 -0.12748096 0.67554172 0.0038396589 -1999.4475 0 102900 -1999.4475 -1999.4475 0.001714077 0.0086656474 -0.010126315 0.0066028986 -1999.4475 0 103000 -1999.4475 -1999.4475 -0.0017360375 -0.0021092881 -0.0015236257 -0.0015751987 -1999.4475 0 103100 -1999.4475 -1999.4475 1.624548e-06 -1.651417e-07 -1.9878912e-08 5.0586647e-06 -1999.4475 0 103158 -1999.4475 -1999.4475 -2.206745e-07 -2.1837208e-07 -3.7357024e-07 -7.008119e-08 -1999.4475 0 Loop time of 1.96958 on 1 procs for 1024 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 = -1999.21923417 -1999.4475422 -1999.4475422 Force two-norm initial, final = 28.5568 4.58328e-10 Force max component initial, final = 26.8036 2.6874e-10 Final line search alpha, max atom move = 1 2.6874e-10 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5155 | 1.5155 | 1.5155 | 0.0 | 76.95 Neigh | 0.20351 | 0.20351 | 0.20351 | 0.0 | 10.33 Comm | 0.087484 | 0.087484 | 0.087484 | 0.0 | 4.44 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.05 Other | | 0.1617 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 188 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 : 103158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103158 -1997.525 -1997.525 13436.114 2509.2593 -1418.9393 39218.021 -1997.525 0 103200 -1997.7569 -1997.7569 -235.52695 -813.73831 129.66515 -22.507692 -1997.7569 0 103300 -1997.7699 -1997.7699 24.893003 75.864359 33.216936 -34.402287 -1997.7699 0 103400 -1997.7702 -1997.7702 -44.870351 13.259747 7.0526296 -154.92343 -1997.7702 0 103500 -1997.7702 -1997.7702 -4.6645913 -16.913448 6.2343957 -3.3147214 -1997.7702 0 103600 -1997.7702 -1997.7702 -5.4613161 0.13054862 -3.5850088 -12.929488 -1997.7702 0 103700 -1997.7702 -1997.7702 -1.6523901 -1.9894105 -0.99334822 -1.9744117 -1997.7702 0 103800 -1997.7702 -1997.7702 0.03943322 0.051133158 0.064179987 0.0029865145 -1997.7702 0 103817 -1997.7702 -1997.7702 -0.043066245 0.10454777 -0.072095844 -0.16165067 -1997.7702 0 Loop time of 1.74146 on 1 procs for 659 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 = -1997.52495354 -1997.77017751 -1997.77017751 Force two-norm initial, final = 29.8628 0.000162039 Force max component initial, final = 28.2124 0.000116277 Final line search alpha, max atom move = 1 0.000116277 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2308 | 1.2308 | 1.2308 | 0.0 | 70.68 Neigh | 0.25825 | 0.25825 | 0.25825 | 0.0 | 14.83 Comm | 0.050017 | 0.050017 | 0.050017 | 0.0 | 2.87 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.05 Other | | 0.2014 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 200 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103817 -1995.9513 -1995.9513 12699.656 706.20713 -760.71973 38153.479 -1995.9513 0 103900 -1996.1773 -1996.1773 -128.0231 -245.69656 -274.38057 136.00781 -1996.1773 0 104000 -1996.18 -1996.18 -48.425841 24.370183 -117.30586 -52.341849 -1996.18 0 104100 -1996.18 -1996.18 -53.184868 -127.62062 -62.398281 30.464299 -1996.18 0 104200 -1996.18 -1996.18 -17.212429 -27.919903 9.4100331 -33.127418 -1996.18 0 104300 -1996.18 -1996.18 0.13316772 -0.46800495 2.6154547 -1.7479466 -1996.18 0 104400 -1996.18 -1996.18 0.25399261 0.28042106 -0.05376792 0.5353247 -1996.18 0 104500 -1996.18 -1996.18 -0.051158925 -0.0048113716 -0.10657668 -0.042088723 -1996.18 0 104600 -1996.18 -1996.18 2.2919952e-05 0.000763451 0.0028405214 -0.0035352125 -1996.18 0 104700 -1996.18 -1996.18 -6.9184404e-06 -2.9051937e-06 -6.9358407e-05 5.150828e-05 -1996.18 0 104777 -1996.18 -1996.18 1.0509087e-05 8.4208914e-06 1.1167179e-05 1.193919e-05 -1996.18 0 Loop time of 2.1581 on 1 procs for 960 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 = -1995.9512842 -1996.18003504 -1996.18003504 Force two-norm initial, final = 28.9714 1.32622e-08 Force max component initial, final = 27.4639 8.59364e-09 Final line search alpha, max atom move = 1 8.59364e-09 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5221 | 1.5221 | 1.5221 | 0.0 | 70.53 Neigh | 0.34047 | 0.34047 | 0.34047 | 0.0 | 15.78 Comm | 0.082821 | 0.082821 | 0.082821 | 0.0 | 3.84 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0012424 | 0.0012424 | 0.0012424 | 0.0 | 0.06 Other | | 0.2112 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 249 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104777 -1994.5406 -1994.5406 11752.231 -81.812623 -324.12293 35662.628 -1994.5406 0 104800 -1994.72 -1994.72 -2022.2128 3204.6025 -5296.4592 -3974.7819 -1994.72 0 104900 -1994.7371 -1994.7371 -772.02984 -968.50739 -597.0823 -750.49983 -1994.7371 0 105000 -1994.7375 -1994.7375 7.7132432 48.268859 -42.184527 17.055398 -1994.7375 0 105100 -1994.7375 -1994.7375 12.122145 78.647199 -12.751412 -29.529352 -1994.7375 0 105200 -1994.7375 -1994.7375 -0.37861009 1.3975107 0.0043052548 -2.5376462 -1994.7375 0 105300 -1994.7375 -1994.7375 -1.7180919 1.1838603 -6.9523071 0.61417105 -1994.7375 0 105400 -1994.7375 -1994.7375 -0.16142858 -0.12643461 -0.21597671 -0.14187441 -1994.7375 0 105500 -1994.7375 -1994.7375 -8.9786638e-07 -1.4412819e-05 1.6199573e-05 -4.4803532e-06 -1994.7375 0 105568 -1994.7375 -1994.7375 3.0182563e-08 1.4980042e-07 -8.4203647e-09 -5.0832366e-08 -1994.7375 0 Loop time of 2.1519 on 1 procs for 791 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.54059319 -1994.73752149 -1994.73752149 Force two-norm initial, final = 27.0338 2.36583e-10 Force max component initial, final = 25.6869 1.07973e-10 Final line search alpha, max atom move = 1 1.07973e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5275 | 1.5275 | 1.5275 | 0.0 | 70.98 Neigh | 0.28902 | 0.28902 | 0.28902 | 0.0 | 13.43 Comm | 0.10151 | 0.10151 | 0.10151 | 0.0 | 4.72 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.05 Other | | 0.2326 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 219 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105568 -1993.3102 -1993.3102 10424.196 -751.50888 -88.584489 32112.68 -1993.3102 0 105600 -1993.4572 -1993.4572 234.34393 235.09771 251.8623 216.07177 -1993.4572 0 105700 -1993.469 -1993.469 122.18969 10.620029 169.47904 186.47001 -1993.469 0 105800 -1993.4691 -1993.4691 -101.95964 78.937453 -200.68615 -184.13021 -1993.4691 0 105900 -1993.4691 -1993.4691 12.458029 21.155869 18.613192 -2.3949744 -1993.4691 0 106000 -1993.4691 -1993.4691 2.7863051 1.0775215 0.94122756 6.3401663 -1993.4691 0 106100 -1993.4691 -1993.4691 0.48429744 -0.86310497 1.228996 1.0870013 -1993.4691 0 106200 -1993.4691 -1993.4691 0.01304629 0.68530955 0.0043481742 -0.65051886 -1993.4691 0 106300 -1993.4691 -1993.4691 -0.024034885 -0.022552679 0.0073884601 -0.056940437 -1993.4691 0 106400 -1993.4691 -1993.4691 -0.10523205 -0.081293721 -0.10085784 -0.13354458 -1993.4691 0 106500 -1993.4691 -1993.4691 -0.0039947037 -0.016268374 0.05224325 -0.047958987 -1993.4691 0 106584 -1993.4691 -1993.4691 -0.0010602682 -0.0056209818 7.081783e-05 0.0023693593 -1993.4691 0 Loop time of 2.70731 on 1 procs for 1016 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 = -1993.31016154 -1993.46912602 -1993.46912602 Force two-norm initial, final = 24.3171 1.00109e-05 Force max component initial, final = 23.1439 4.05367e-06 Final line search alpha, max atom move = 1 4.05367e-06 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8363 | 1.8363 | 1.8363 | 0.0 | 67.83 Neigh | 0.4629 | 0.4629 | 0.4629 | 0.0 | 17.10 Comm | 0.14587 | 0.14587 | 0.14587 | 0.0 | 5.39 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.01 Modify | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.05 Other | | 0.2607 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62450 ave 62450 max 62450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62450 Ave neighs/atom = 538.362 Neighbor list builds = 202 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106584 -1992.2607 -1992.2607 8939.6599 -1127.6527 18.7915 27927.841 -1992.2607 0 106600 -1992.3638 -1992.3638 209.02058 1084.292 711.11901 -1168.3493 -1992.3638 0 106700 -1992.3805 -1992.3805 7.5870302 -99.370576 -31.510077 153.64174 -1992.3805 0 106800 -1992.3815 -1992.3815 10.619121 25.531003 26.388731 -20.062371 -1992.3815 0 106900 -1992.3815 -1992.3815 2.7309468 18.751285 -17.920609 7.3621644 -1992.3815 0 107000 -1992.3815 -1992.3815 -8.6573375 -3.0708207 -15.37971 -7.521482 -1992.3815 0 107100 -1992.3815 -1992.3815 1.0410868 4.1408557 -0.7697834 -0.24781178 -1992.3815 0 107200 -1992.3815 -1992.3815 -0.0995832 -0.18599269 -0.13456677 0.021809866 -1992.3815 0 107300 -1992.3815 -1992.3815 0.20588856 0.15879784 0.2719456 0.18692224 -1992.3815 0 107400 -1992.3815 -1992.3815 -0.01353801 -0.010568781 -0.01201341 -0.018031841 -1992.3815 0 107500 -1992.3815 -1992.3815 -7.3077465e-06 3.6585583e-06 -2.844387e-06 -2.2737411e-05 -1992.3815 0 107600 -1992.3815 -1992.3815 5.5008036e-08 2.9998679e-07 2.8106954e-08 -1.6306964e-07 -1992.3815 0 107670 -1992.3815 -1992.3815 -2.9521272e-08 1.2640693e-09 9.0896403e-08 -1.8072429e-07 -1992.3815 0 Loop time of 2.02068 on 1 procs for 1086 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 = -1992.26072193 -1992.38154856 -1992.38154856 Force two-norm initial, final = 21.1452 1.86679e-10 Force max component initial, final = 20.1391 1.30322e-10 Final line search alpha, max atom move = 1 1.30322e-10 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4753 | 1.4753 | 1.4753 | 0.0 | 73.01 Neigh | 0.26319 | 0.26319 | 0.26319 | 0.0 | 13.02 Comm | 0.087901 | 0.087901 | 0.087901 | 0.0 | 4.35 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0012085 | 0.0012085 | 0.0012085 | 0.0 | 0.06 Other | | 0.1928 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62466 ave 62466 max 62466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62466 Ave neighs/atom = 538.5 Neighbor list builds = 223 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107670 -1991.3819 -1991.3819 7409.413 -1384.0684 35.981253 23576.326 -1991.3819 0 107700 -1991.4616 -1991.4616 -426.05642 564.57197 46.544188 -1889.2854 -1991.4616 0 107800 -1991.469 -1991.469 138.08919 38.548344 248.72045 126.99876 -1991.469 0 107900 -1991.4691 -1991.4691 -0.89868985 -3.1084195 2.6345593 -2.2222093 -1991.4691 0 108000 -1991.4691 -1991.4691 3.2235559 -1.7098622 1.8175157 9.5630141 -1991.4691 0 108100 -1991.4691 -1991.4691 5.3651824 4.2948297 8.2520957 3.5486217 -1991.4691 0 108200 -1991.4691 -1991.4691 0.0063302859 0.016161542 0.019053844 -0.016224529 -1991.4691 0 108300 -1991.4691 -1991.4691 0.0024383282 0.002053578 -6.7083907e-05 0.0053284905 -1991.4691 0 108400 -1991.4691 -1991.4691 -1.587678e-05 -1.5409846e-05 -4.3388334e-05 1.1167841e-05 -1991.4691 0 108488 -1991.4691 -1991.4691 9.5174107e-07 -1.3576533e-05 1.6722881e-05 -2.911242e-07 -1991.4691 0 Loop time of 1.59228 on 1 procs for 818 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 = -1991.38186993 -1991.46911777 -1991.46911777 Force two-norm initial, final = 17.859 1.66569e-08 Force max component initial, final = 17.0096 1.20697e-08 Final line search alpha, max atom move = 1 1.20697e-08 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1419 | 1.1419 | 1.1419 | 0.0 | 71.72 Neigh | 0.21405 | 0.21405 | 0.21405 | 0.0 | 13.44 Comm | 0.08866 | 0.08866 | 0.08866 | 0.0 | 5.57 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.06 Other | | 0.1466 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62474 ave 62474 max 62474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62474 Ave neighs/atom = 538.569 Neighbor list builds = 172 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108488 -1990.6642 -1990.6642 6006.6102 -1422.3215 92.269129 19349.883 -1990.6642 0 108500 -1990.712 -1990.712 295.59051 -193.68499 1071.5299 8.9265772 -1990.712 0 108600 -1990.7233 -1990.7233 -60.927038 -100.70963 -102.0014 19.929914 -1990.7233 0 108700 -1990.7237 -1990.7237 -7.8840084 -0.8900349 13.545076 -36.307066 -1990.7237 0 108800 -1990.7237 -1990.7237 -2.1489989 3.0559428 -4.8952059 -4.6077338 -1990.7237 0 108900 -1990.7237 -1990.7237 -0.4996473 -0.55169906 4.8855551 -5.832798 -1990.7237 0 109000 -1990.7237 -1990.7237 0.83102957 0.34209544 -0.14770569 2.298699 -1990.7237 0 109070 -1990.7237 -1990.7237 0.22616515 0.16162671 0.24932149 0.26754724 -1990.7237 0 Loop time of 1.18982 on 1 procs for 582 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 = -1990.66421354 -1990.72373622 -1990.72373622 Force two-norm initial, final = 14.6646 0.000385294 Force max component initial, final = 13.9664 0.000193111 Final line search alpha, max atom move = 1 0.000193111 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81958 | 0.81958 | 0.81958 | 0.0 | 68.88 Neigh | 0.20283 | 0.20283 | 0.20283 | 0.0 | 17.05 Comm | 0.052967 | 0.052967 | 0.052967 | 0.0 | 4.45 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.06 Other | | 0.1136 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62474 ave 62474 max 62474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62474 Ave neighs/atom = 538.569 Neighbor list builds = 186 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109070 -1990.0991 -1990.0991 4721.0899 -1236.1013 122.10184 15277.269 -1990.0991 0 109100 -1990.1334 -1990.1334 235.79687 728.83133 687.81373 -709.25445 -1990.1334 0 109200 -1990.1367 -1990.1367 -0.81193105 -21.082024 19.776758 -1.1305264 -1990.1367 0 109300 -1990.1367 -1990.1367 -17.681756 21.668959 -64.06221 -10.652018 -1990.1367 0 109400 -1990.1367 -1990.1367 -6.5000456 4.2167467 -16.936839 -6.7800441 -1990.1367 0 109500 -1990.1367 -1990.1367 -0.4545187 -0.60948681 -0.43014186 -0.32392743 -1990.1367 0 109600 -1990.1367 -1990.1367 0.024059627 0.22934931 0.10441109 -0.26158152 -1990.1367 0 109663 -1990.1367 -1990.1367 -0.049823512 -0.077907119 -0.025398928 -0.04616449 -1990.1367 0 Loop time of 1.09239 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 = -1990.09911299 -1990.13672209 -1990.13672209 Force two-norm initial, final = 11.5799 6.94091e-05 Force max component initial, final = 11.0308 5.627e-05 Final line search alpha, max atom move = 1 5.627e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75019 | 0.75019 | 0.75019 | 0.0 | 68.67 Neigh | 0.20594 | 0.20594 | 0.20594 | 0.0 | 18.85 Comm | 0.044389 | 0.044389 | 0.044389 | 0.0 | 4.06 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.06 Other | | 0.09107 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 188 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109663 -1989.6784 -1989.6784 3463.1983 -1023.7854 130.9812 11282.399 -1989.6784 0 109700 -1989.6983 -1989.6983 133.79869 407.86114 105.60763 -112.0727 -1989.6983 0 109800 -1989.6994 -1989.6994 -4.7944479 20.480641 -6.1803221 -28.683662 -1989.6994 0 109900 -1989.6995 -1989.6995 6.4289932 7.6260373 1.0988357 10.562107 -1989.6995 0 110000 -1989.6995 -1989.6995 2.0431565 -1.6049991 1.0201047 6.7143639 -1989.6995 0 110100 -1989.6995 -1989.6995 -0.11845633 -0.2128651 -0.10934324 -0.03316064 -1989.6995 0 110200 -1989.6995 -1989.6995 -0.025471756 -0.07721057 -0.02926296 0.030058263 -1989.6995 0 110300 -1989.6995 -1989.6995 -0.010394105 -0.016445921 -0.0053153714 -0.0094210227 -1989.6995 0 110400 -1989.6995 -1989.6995 -0.0015711747 -0.0025853107 -0.00054536983 -0.0015828435 -1989.6995 0 110500 -1989.6995 -1989.6995 2.644143e-07 1.8799557e-07 2.591097e-07 3.4613761e-07 -1989.6995 0 110508 -1989.6995 -1989.6995 -3.2048436e-08 -1.9176941e-08 -8.3480977e-08 6.512611e-09 -1989.6995 0 Loop time of 1.52685 on 1 procs for 845 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 = -1989.67837456 -1989.69946462 -1989.69946462 Force two-norm initial, final = 8.56061 1.66876e-10 Force max component initial, final = 8.14872 6.03062e-11 Final line search alpha, max atom move = 1 6.03062e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1748 | 1.1748 | 1.1748 | 0.0 | 76.94 Neigh | 0.14592 | 0.14592 | 0.14592 | 0.0 | 9.56 Comm | 0.055579 | 0.055579 | 0.055579 | 0.0 | 3.64 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.06 Other | | 0.1494 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62434 ave 62434 max 62434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62434 Ave neighs/atom = 538.224 Neighbor list builds = 136 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110508 -1989.3964 -1989.3964 2223.1869 -724.53944 -75.605585 7469.7056 -1989.3964 0 110600 -1989.4058 -1989.4058 48.899046 32.753228 81.864262 32.079648 -1989.4058 0 110700 -1989.4059 -1989.4059 -1.3174612 4.3356054 -5.6162544 -2.6717345 -1989.4059 0 110800 -1989.4059 -1989.4059 -1.1219029 -0.78952395 -0.8606382 -1.7155464 -1989.4059 0 110900 -1989.4059 -1989.4059 0.62887684 0.18409621 1.7207932 -0.01825888 -1989.4059 0 111000 -1989.4059 -1989.4059 0.45820973 0.93149875 0.10908955 0.33404088 -1989.4059 0 111080 -1989.4059 -1989.4059 -0.040885945 -0.10605416 -0.31636105 0.29975737 -1989.4059 0 Loop time of 1.18593 on 1 procs for 572 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 = -1989.39643761 -1989.40588206 -1989.40588206 Force two-norm initial, final = 5.67282 0.000397868 Force max component initial, final = 5.3962 0.000228573 Final line search alpha, max atom move = 1 0.000228573 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83751 | 0.83751 | 0.83751 | 0.0 | 70.62 Neigh | 0.19328 | 0.19328 | 0.19328 | 0.0 | 16.30 Comm | 0.038831 | 0.038831 | 0.038831 | 0.0 | 3.27 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.05 Other | | 0.1156 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62418 ave 62418 max 62418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62418 Ave neighs/atom = 538.086 Neighbor list builds = 121 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 : 111080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111080 -1989.2494 -1989.2494 1125.5434 -450.48192 -13.282822 3840.3951 -1989.2494 0 111100 -1989.2517 -1989.2517 -179.41171 -1114.1309 -204.63345 780.52918 -1989.2517 0 111200 -1989.252 -1989.252 -18.464636 -4.6325124 -57.055024 6.293629 -1989.252 0 111300 -1989.252 -1989.252 -5.5159042 -6.4517422 1.8054609 -11.901431 -1989.252 0 111400 -1989.252 -1989.252 1.2468673 0.27401981 0.89705982 2.5695224 -1989.252 0 111489 -1989.252 -1989.252 -0.018110506 0.15909256 0.050085026 -0.2635091 -1989.252 0 Loop time of 1.64305 on 1 procs for 409 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 = -1989.24940309 -1989.25199253 -1989.25199253 Force two-norm initial, final = 2.92533 0.000225553 Force max component initial, final = 2.77475 0.00019039 Final line search alpha, max atom move = 1 0.00019039 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1524 | 1.1524 | 1.1524 | 0.0 | 70.14 Neigh | 0.24782 | 0.24782 | 0.24782 | 0.0 | 15.08 Comm | 0.076069 | 0.076069 | 0.076069 | 0.0 | 4.63 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.03 Other | | 0.1661 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62342 ave 62342 max 62342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62342 Ave neighs/atom = 537.431 Neighbor list builds = 108 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111489 -1989.2347 -1989.2347 227.35067 152.90895 11.668082 517.47497 -1989.2347 0 111500 -1989.2348 -1989.2348 -139.05188 -116.25391 -93.813715 -207.08801 -1989.2348 0 111600 -1989.2348 -1989.2348 1.7976665 -0.49338427 4.6873098 1.199074 -1989.2348 0 111700 -1989.2348 -1989.2348 -0.72822761 0.27234898 -1.4630929 -0.99393889 -1989.2348 0 111800 -1989.2348 -1989.2348 -0.37529647 -0.8735369 0.032406157 -0.28475866 -1989.2348 0 111900 -1989.2348 -1989.2348 0.000752849 -0.006263482 0.017269593 -0.0087475636 -1989.2348 0 112000 -1989.2348 -1989.2348 7.7185957e-06 1.9502032e-05 -2.2226868e-05 2.5880623e-05 -1989.2348 0 112083 -1989.2348 -1989.2348 4.9634327e-07 1.3720178e-06 1.2194977e-06 -1.1024857e-06 -1989.2348 0 Loop time of 1.55321 on 1 procs for 594 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 = -1989.23474714 -1989.23478864 -1989.23478864 Force two-norm initial, final = 0.4035 3.03314e-09 Force max component initial, final = 0.373912 9.91389e-10 Final line search alpha, max atom move = 1 9.91389e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2576 | 1.2576 | 1.2576 | 0.0 | 80.97 Neigh | 0.063536 | 0.063536 | 0.063536 | 0.0 | 4.09 Comm | 0.078365 | 0.078365 | 0.078365 | 0.0 | 5.05 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.05 Other | | 0.1528 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62374 ave 62374 max 62374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62374 Ave neighs/atom = 537.707 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 : 112083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112083 -1989.3509 -1989.3509 -839.4049 322.68812 17.688786 -2858.5916 -1989.3509 0 112100 -1989.3522 -1989.3522 30.983482 99.096175 -4.1966897 -1.9490396 -1989.3522 0 112200 -1989.3524 -1989.3524 -0.042260827 -23.499807 54.334702 -30.961678 -1989.3524 0 112300 -1989.3524 -1989.3524 -1.3066606 -2.9435015 -1.1297947 0.15331435 -1989.3524 0 112400 -1989.3524 -1989.3524 -0.98595158 0.051387812 -1.1847842 -1.8244583 -1989.3524 0 112500 -1989.3524 -1989.3524 -0.33267417 -0.93355146 -0.54104551 0.47657447 -1989.3524 0 112600 -1989.3524 -1989.3524 0.17081965 0.087619943 0.16903046 0.25580855 -1989.3524 0 112700 -1989.3524 -1989.3524 -0.015568723 0.019856726 -0.033133325 -0.03342957 -1989.3524 0 112753 -1989.3524 -1989.3524 0.059094253 0.095507417 0.0078044949 0.073970849 -1989.3524 0 Loop time of 1.2875 on 1 procs for 670 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 = -1989.35088381 -1989.35239275 -1989.35239275 Force two-norm initial, final = 2.1767 9.30428e-05 Force max component initial, final = 2.06556 6.90074e-05 Final line search alpha, max atom move = 1 6.90074e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95262 | 0.95262 | 0.95262 | 0.0 | 73.99 Neigh | 0.17999 | 0.17999 | 0.17999 | 0.0 | 13.98 Comm | 0.044168 | 0.044168 | 0.044168 | 0.0 | 3.43 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.06 Other | | 0.1098 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62405 ave 62405 max 62405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62405 Ave neighs/atom = 537.974 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112753 -1989.601 -1989.601 -1936.5848 531.79694 -74.719314 -6266.8322 -1989.601 0 112800 -1989.6077 -1989.6077 387.83781 -110.26914 749.53814 524.24444 -1989.6077 0 112900 -1989.608 -1989.608 -12.412283 -22.004228 -59.838207 44.605586 -1989.608 0 113000 -1989.608 -1989.608 -4.5051804 -2.1710207 -12.218565 0.87404428 -1989.608 0 113100 -1989.608 -1989.608 -9.6950235 1.198342 -25.261331 -5.0220812 -1989.608 0 113200 -1989.608 -1989.608 0.00017818367 -0.00045687892 -0.0012082105 0.0021996404 -1989.608 0 113300 -1989.608 -1989.608 -2.8710903e-06 6.7171666e-06 -3.4990571e-06 -1.183138e-05 -1989.608 0 113387 -1989.608 -1989.608 8.810844e-08 3.9540997e-07 -4.1256183e-08 -8.9828465e-08 -1989.608 0 Loop time of 1.17475 on 1 procs for 634 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.60098226 -1989.60804245 -1989.60804245 Force two-norm initial, final = 4.74988 3.68017e-10 Force max component initial, final = 4.52802 2.85658e-10 Final line search alpha, max atom move = 1 2.85658e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87549 | 0.87549 | 0.87549 | 0.0 | 74.53 Neigh | 0.14808 | 0.14808 | 0.14808 | 0.0 | 12.61 Comm | 0.042797 | 0.042797 | 0.042797 | 0.0 | 3.64 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.06 Other | | 0.1076 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62461 ave 62461 max 62461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62461 Ave neighs/atom = 538.457 Neighbor list builds = 142 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113387 -1989.9894 -1989.9894 -2915.0286 788.3649 -43.406388 -9490.0443 -1989.9894 0 113400 -1990.0027 -1990.0027 -386.6567 51.717407 -163.07038 -1048.6171 -1990.0027 0 113500 -1990.0059 -1990.0059 5.8027599 4.5097809 44.864879 -31.96638 -1990.0059 0 113600 -1990.006 -1990.006 -9.8755554 -2.6878639 -30.778425 3.839623 -1990.006 0 113700 -1990.006 -1990.006 -4.5628564 -5.7607126 2.1596836 -10.08754 -1990.006 0 113800 -1990.006 -1990.006 -1.6361473 -2.9859471 -2.2975586 0.37506385 -1990.006 0 113888 -1990.006 -1990.006 0.6959739 0.74328926 0.68008636 0.66454607 -1990.006 0 Loop time of 0.953858 on 1 procs for 501 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.9893642 -1990.00595546 -1990.00595546 Force two-norm initial, final = 7.19514 0.00114512 Force max component initial, final = 6.85601 0.000536868 Final line search alpha, max atom move = 1 0.000536868 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63183 | 0.63183 | 0.63183 | 0.0 | 66.24 Neigh | 0.20383 | 0.20383 | 0.20383 | 0.0 | 21.37 Comm | 0.039711 | 0.039711 | 0.039711 | 0.0 | 4.16 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.06 Other | | 0.07783 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62485 ave 62485 max 62485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62485 Ave neighs/atom = 538.664 Neighbor list builds = 190 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113888 -1990.5213 -1990.5213 -4071.564 925.6659 -272.82273 -12867.535 -1990.5213 0 113900 -1990.5458 -1990.5458 536.19299 264.77869 569.1587 774.64157 -1990.5458 0 114000 -1990.5519 -1990.5519 22.508254 -40.760374 45.602554 62.682583 -1990.5519 0 114100 -1990.552 -1990.552 -47.987722 -50.180144 -84.040388 -9.742635 -1990.552 0 114200 -1990.552 -1990.552 -2.452069 -1.7562356 -10.813575 5.213604 -1990.552 0 114300 -1990.552 -1990.552 -0.026437099 -0.17002742 0.012717602 0.077998524 -1990.552 0 114400 -1990.552 -1990.552 -0.0035901897 -0.0038665791 -0.0032192139 -0.0036847761 -1990.552 0 114500 -1990.552 -1990.552 2.7873029e-05 4.0649002e-05 2.8124803e-05 1.4845281e-05 -1990.552 0 114600 -1990.552 -1990.552 -3.104842e-07 -7.3421558e-07 9.9070181e-07 -1.1879388e-06 -1990.552 0 114629 -1990.552 -1990.552 5.9775421e-08 5.4732765e-08 2.7912162e-08 9.6681337e-08 -1990.552 0 Loop time of 1.37925 on 1 procs for 741 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 = -1990.521322 -1990.55197944 -1990.55197944 Force two-norm initial, final = 9.74288 1.13153e-10 Force max component initial, final = 9.29418 6.9832e-11 Final line search alpha, max atom move = 1 6.9832e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99695 | 0.99695 | 0.99695 | 0.0 | 72.28 Neigh | 0.19318 | 0.19318 | 0.19318 | 0.0 | 14.01 Comm | 0.053539 | 0.053539 | 0.053539 | 0.0 | 3.88 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.06 Other | | 0.1345 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62493 ave 62493 max 62493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62493 Ave neighs/atom = 538.733 Neighbor list builds = 182 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114629 -1991.2052 -1991.2052 -4969.5824 1148.668 -56.053149 -16001.362 -1991.2052 0 114700 -1991.2528 -1991.2528 -102.90546 -252.87215 -42.698066 -13.146159 -1991.2528 0 114800 -1991.2538 -1991.2538 -154.81123 -145.43495 -104.05411 -214.94463 -1991.2538 0 114900 -1991.2538 -1991.2538 -2.5610973 -1.6508735 5.807078 -11.839496 -1991.2538 0 115000 -1991.2538 -1991.2538 -1.5708007 -4.9719161 1.0570324 -0.79751841 -1991.2538 0 115100 -1991.2538 -1991.2538 1.2387092 0.61729883 1.5701571 1.5286718 -1991.2538 0 115200 -1991.2538 -1991.2538 0.040089715 -0.00062539154 0.048551809 0.072342728 -1991.2538 0 115300 -1991.2538 -1991.2538 0.0021591358 -0.011066287 0.005688069 0.011855626 -1991.2538 0 115400 -1991.2538 -1991.2538 7.2260541e-07 1.755432e-05 -1.6309731e-05 9.2322724e-07 -1991.2538 0 115500 -1991.2538 -1991.2538 1.1832733e-08 1.2063511e-08 1.2919502e-08 1.0515186e-08 -1991.2538 0 115506 -1991.2538 -1991.2538 4.6264028e-07 1.4115325e-06 7.8374935e-07 -8.0736105e-07 -1991.2538 0 Loop time of 1.80738 on 1 procs for 877 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 = -1991.20515709 -1991.25378614 -1991.25378614 Force two-norm initial, final = 12.12 1.30861e-09 Force max component initial, final = 11.5545 1.01888e-09 Final line search alpha, max atom move = 1 1.01888e-09 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3454 | 1.3454 | 1.3454 | 0.0 | 74.44 Neigh | 0.25545 | 0.25545 | 0.25545 | 0.0 | 14.13 Comm | 0.059891 | 0.059891 | 0.059891 | 0.0 | 3.31 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.05 Other | | 0.1455 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 170 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115506 -1992.0488 -1992.0488 -6030.7324 1129.506 -44.807047 -19176.896 -1992.0488 0 115600 -1992.1193 -1992.1193 119.04119 20.865454 144.16108 192.09703 -1992.1193 0 115700 -1992.12 -1992.12 -389.51273 -364.86142 -453.03849 -350.63826 -1992.12 0 115800 -1992.1201 -1992.1201 -5.6307912 -4.5075684 3.6829238 -16.067729 -1992.1201 0 115900 -1992.1201 -1992.1201 -1.1307432 -1.3544096 1.9410311 -3.9788511 -1992.1201 0 116000 -1992.1201 -1992.1201 -0.71403282 -0.12804774 -1.500967 -0.5130837 -1992.1201 0 116100 -1992.1201 -1992.1201 0.041625086 0.084810144 0.14671274 -0.10664763 -1992.1201 0 116200 -1992.1201 -1992.1201 0.00064834765 -0.0015367388 0.0029146149 0.0005671668 -1992.1201 0 116300 -1992.1201 -1992.1201 8.1354008e-06 1.0793354e-05 5.2784032e-06 8.3344452e-06 -1992.1201 0 116400 -1992.1201 -1992.1201 -1.7824821e-06 -2.2723e-06 -5.035106e-06 1.9599597e-06 -1992.1201 0 116441 -1992.1201 -1992.1201 -7.3923339e-07 -6.6834461e-07 -7.1148709e-07 -8.3786848e-07 -1992.1201 0 Loop time of 1.64811 on 1 procs for 935 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 = -1992.04878035 -1992.12008409 -1992.12008409 Force two-norm initial, final = 14.518 9.36943e-10 Force max component initial, final = 13.8429 6.04815e-10 Final line search alpha, max atom move = 1 6.04815e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2694 | 1.2694 | 1.2694 | 0.0 | 77.02 Neigh | 0.16632 | 0.16632 | 0.16632 | 0.0 | 10.09 Comm | 0.061361 | 0.061361 | 0.061361 | 0.0 | 3.72 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.06 Other | | 0.1498 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62565 ave 62565 max 62565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62565 Ave neighs/atom = 539.353 Neighbor list builds = 154 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116441 -1993.0615 -1993.0615 -7050.1691 1074.3648 -14.8622 -22210.01 -1993.0615 0 116500 -1993.1573 -1993.1573 -597.00758 -1217.1318 681.22792 -1255.1188 -1993.1573 0 116600 -1993.1595 -1993.1595 18.794843 -39.521545 -1.7812803 97.687356 -1993.1595 0 116700 -1993.1596 -1993.1596 -4.1406208 -2.7836928 1.802877 -11.441047 -1993.1596 0 116800 -1993.1596 -1993.1596 1.0561941 2.680576 4.4039212 -3.9159149 -1993.1596 0 116900 -1993.1596 -1993.1596 1.2144867 1.9914238 1.3754146 0.2766219 -1993.1596 0 117000 -1993.1596 -1993.1596 1.1850687 1.1145683 1.1693882 1.2712495 -1993.1596 0 117100 -1993.1596 -1993.1596 0.29356913 -0.22030573 1.4355779 -0.33456478 -1993.1596 0 117200 -1993.1596 -1993.1596 0.23881523 -0.35236414 -0.25003272 1.3188426 -1993.1596 0 117288 -1993.1596 -1993.1596 0.0028598799 0.005158387 0.0015754004 0.0018458524 -1993.1596 0 Loop time of 1.63597 on 1 procs for 847 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.06154544 -1993.15957147 -1993.15957147 Force two-norm initial, final = 16.8153 1.62247e-05 Force max component initial, final = 16.0257 3.72006e-06 Final line search alpha, max atom move = 1 3.72006e-06 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1982 | 1.1982 | 1.1982 | 0.0 | 73.24 Neigh | 0.23503 | 0.23503 | 0.23503 | 0.0 | 14.37 Comm | 0.060662 | 0.060662 | 0.060662 | 0.0 | 3.71 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.06 Other | | 0.1409 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62565 ave 62565 max 62565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62565 Ave neighs/atom = 539.353 Neighbor list builds = 208 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117288 -1994.2492 -1994.2492 -8116.2641 745.74877 28.287007 -25122.828 -1994.2492 0 117300 -1994.3516 -1994.3516 348.41812 -1111.4151 414.85716 1741.8123 -1994.3516 0 117400 -1994.3778 -1994.3778 279.15642 -152.64965 645.36971 344.7492 -1994.3778 0 117500 -1994.3779 -1994.3779 -28.005543 -62.045737 -6.988556 -14.982336 -1994.3779 0 117600 -1994.3779 -1994.3779 3.9138683 4.4065536 -6.4998546 13.834906 -1994.3779 0 117700 -1994.3779 -1994.3779 0.40414529 0.09779433 -0.092410178 1.2070517 -1994.3779 0 117800 -1994.3779 -1994.3779 0.17875754 0.28286146 -0.55563565 0.80904682 -1994.3779 0 117900 -1994.3779 -1994.3779 0.013420201 -0.049024612 0.065871124 0.023414092 -1994.3779 0 118000 -1994.3779 -1994.3779 0.00040217357 0.00038704884 0.00041740299 0.00040206887 -1994.3779 0 118100 -1994.3779 -1994.3779 1.5604536e-07 2.7603736e-07 7.5664452e-08 1.1643427e-07 -1994.3779 0 118180 -1994.3779 -1994.3779 -2.6261506e-07 -2.5732178e-07 -2.0617031e-07 -3.2435307e-07 -1994.3779 0 Loop time of 1.50713 on 1 procs for 892 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 = -1994.24924106 -1994.37789462 -1994.37789462 Force two-norm initial, final = 19.0178 3.36758e-10 Force max component initial, final = 18.1188 2.3393e-10 Final line search alpha, max atom move = 1 2.3393e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1356 | 1.1356 | 1.1356 | 0.0 | 75.35 Neigh | 0.17276 | 0.17276 | 0.17276 | 0.0 | 11.46 Comm | 0.058745 | 0.058745 | 0.058745 | 0.0 | 3.90 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.06 Other | | 0.1388 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 165 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118180 -1995.613 -1995.613 -9123.0434 211.41627 145.70927 -27726.256 -1995.613 0 118200 -1995.7528 -1995.7528 394.16135 1151.5683 4555.8645 -4524.9488 -1995.7528 0 118300 -1995.7727 -1995.7727 -267.98513 -224.93038 -361.63181 -217.39319 -1995.7727 0 118400 -1995.773 -1995.773 31.796883 9.6790972 123.86476 -38.153206 -1995.773 0 118500 -1995.773 -1995.773 -15.387669 -40.80057 -16.970717 11.60828 -1995.773 0 118600 -1995.773 -1995.773 -0.69149496 -0.26629385 -1.0187443 -0.78944676 -1995.773 0 118700 -1995.773 -1995.773 -0.52249026 -0.7586166 -0.12464651 -0.68420767 -1995.773 0 118800 -1995.773 -1995.773 -0.16979431 -0.0051398403 -0.34966266 -0.15458042 -1995.773 0 118900 -1995.773 -1995.773 0.049141424 0.11722812 0.11151081 -0.081314657 -1995.773 0 118931 -1995.773 -1995.773 -0.013837709 -0.10614146 -0.11840018 0.18302851 -1995.773 0 Loop time of 1.44633 on 1 procs for 751 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 = -1995.6130431 -1995.77298009 -1995.77298009 Force two-norm initial, final = 20.9945 0.000190883 Force max component initial, final = 19.9856 0.000131934 Final line search alpha, max atom move = 1 0.000131934 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0194 | 1.0194 | 1.0194 | 0.0 | 70.48 Neigh | 0.2281 | 0.2281 | 0.2281 | 0.0 | 15.77 Comm | 0.065861 | 0.065861 | 0.065861 | 0.0 | 4.55 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.06 Other | | 0.1319 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 192 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118931 -1997.1361 -1997.1361 -9881.9477 -447.51157 457.89083 -29656.222 -1997.1361 0 119000 -1997.3204 -1997.3204 841.33277 1220.6927 -619.98252 1923.2882 -1997.3204 0 119100 -1997.3238 -1997.3238 -145.27735 -224.00835 -174.29398 -37.529706 -1997.3238 0 119200 -1997.3239 -1997.3239 12.745257 36.163743 -2.6580691 4.7300979 -1997.3239 0 119300 -1997.3239 -1997.3239 -7.5273345 -0.39038404 -10.05446 -12.13716 -1997.3239 0 119400 -1997.3239 -1997.3239 -0.68729348 -0.45747486 -0.69790579 -0.90649979 -1997.3239 0 119500 -1997.3239 -1997.3239 -0.9924489 -2.0117312 -1.2561082 0.2904927 -1997.3239 0 119600 -1997.3239 -1997.3239 0.030169018 0.056286305 0.0088122732 0.025408475 -1997.3239 0 119700 -1997.3239 -1997.3239 2.3506561e-06 0.00042032346 0.00058413387 -0.00099740536 -1997.3239 0 119800 -1997.3239 -1997.3239 -1.8351031e-07 5.8057704e-07 -1.6927877e-06 5.6167975e-07 -1997.3239 0 119805 -1997.3239 -1997.3239 -4.3246313e-07 -4.9518183e-07 -9.3545228e-07 1.3324471e-07 -1997.3239 0 Loop time of 2.09048 on 1 procs for 874 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 = -1997.1360507 -1997.32390708 -1997.32390708 Force two-norm initial, final = 22.4815 7.98989e-10 Force max component initial, final = 21.3642 6.73515e-10 Final line search alpha, max atom move = 1 6.73515e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5058 | 1.5058 | 1.5058 | 0.0 | 72.03 Neigh | 0.28694 | 0.28694 | 0.28694 | 0.0 | 13.73 Comm | 0.093833 | 0.093833 | 0.093833 | 0.0 | 4.49 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.016664 | 0.016664 | 0.016664 | 0.0 | 0.80 Other | | 0.1871 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 228 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119805 -1998.7762 -1998.7762 -10382.833 -1470.242 914.30808 -30592.566 -1998.7762 0 119900 -1998.977 -1998.977 -696.40705 -1259.402 -796.8876 -32.931585 -1998.977 0 120000 -1998.9815 -1998.9815 61.930511 154.26359 -21.470474 52.998419 -1998.9815 0 120100 -1998.9816 -1998.9816 4.6135839 9.8198347 -2.8754642 6.8963812 -1998.9816 0 120200 -1998.9816 -1998.9816 -1.7240367 -0.72887532 -1.773387 -2.6698477 -1998.9816 0 120300 -1998.9816 -1998.9816 0.11055135 -0.030864898 -0.14260261 0.50512156 -1998.9816 0 120400 -1998.9816 -1998.9816 -0.041849557 -0.19075143 -0.081063512 0.14626627 -1998.9816 0 120490 -1998.9816 -1998.9816 -0.084267934 -0.13318913 0.32432777 -0.44394244 -1998.9816 0 Loop time of 1.83687 on 1 procs for 685 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.77620905 -1998.98155803 -1998.98155803 Force two-norm initial, final = 23.2442 0.000503147 Force max component initial, final = 22.025 0.000319639 Final line search alpha, max atom move = 1 0.000319639 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2422 | 1.2422 | 1.2422 | 0.0 | 67.63 Neigh | 0.32327 | 0.32327 | 0.32327 | 0.0 | 17.60 Comm | 0.059242 | 0.059242 | 0.059242 | 0.0 | 3.23 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.05 Other | | 0.2111 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 190 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120490 -2000.4495 -2000.4495 -10354.825 -2794.2572 1639.6924 -29909.91 -2000.4495 0 120500 -2000.6056 -2000.6056 -2881.272 -8506.6567 -6924.1809 6787.0215 -2000.6056 0 120600 -2000.648 -2000.648 -126.31312 -95.757804 -74.673288 -208.50828 -2000.648 0 120700 -2000.6486 -2000.6486 57.256864 95.763399 15.490654 60.516539 -2000.6486 0 120800 -2000.6486 -2000.6486 30.617788 18.853416 33.737575 39.262372 -2000.6486 0 120900 -2000.6486 -2000.6486 2.6827804 7.2023595 -0.18613503 1.0321168 -2000.6486 0 121000 -2000.6486 -2000.6486 0.26616605 0.58130663 0.22932165 -0.012130141 -2000.6486 0 121100 -2000.6486 -2000.6486 -0.38393031 -0.19173841 -0.65014637 -0.30990616 -2000.6486 0 121200 -2000.6486 -2000.6486 9.0319199e-06 1.7180951e-05 4.0803664e-05 -3.0888856e-05 -2000.6486 0 121300 -2000.6486 -2000.6486 2.6541998e-07 -1.3017944e-07 -9.7312447e-07 1.8995638e-06 -2000.6486 0 121400 -2000.6486 -2000.6486 -1.1866363e-06 -4.8514552e-07 -1.3953444e-06 -1.6794189e-06 -2000.6486 0 121500 -2000.6486 -2000.6486 -5.7972894e-08 -8.5033305e-08 -3.0830461e-08 -5.8054916e-08 -2000.6486 0 121501 -2000.6486 -2000.6486 1.4936597e-07 2.2902904e-07 -2.6143132e-08 2.4521199e-07 -2000.6486 0 Loop time of 2.50771 on 1 procs for 1011 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 = -2000.44945232 -2000.64862079 -2000.64862079 Force two-norm initial, final = 22.839 2.80267e-10 Force max component initial, final = 21.5198 1.76445e-10 Final line search alpha, max atom move = 1 1.76445e-10 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8023 | 1.8023 | 1.8023 | 0.0 | 71.87 Neigh | 0.41657 | 0.41657 | 0.41657 | 0.0 | 16.61 Comm | 0.090247 | 0.090247 | 0.090247 | 0.0 | 3.60 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.05 Other | | 0.1972 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 195 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121501 -2002.0088 -2002.0088 -9687.5233 -4422.3924 2613.2836 -27253.461 -2002.0088 0 121600 -2002.17 -2002.17 -122.88304 -339.05255 -61.318845 31.722284 -2002.17 0 121700 -2002.1725 -2002.1725 -29.503672 237.20111 -105.72913 -219.98299 -2002.1725 0 121800 -2002.1726 -2002.1726 -11.149966 -10.591686 -18.641014 -4.217199 -2002.1726 0 121900 -2002.1726 -2002.1726 -3.2602229 -2.4794376 -5.9521132 -1.3491179 -2002.1726 0 122000 -2002.1726 -2002.1726 -0.49479652 -2.6993517 3.9425098 -2.7275477 -2002.1726 0 122100 -2002.1726 -2002.1726 0.013015714 -0.042283307 0.0086204816 0.072709968 -2002.1726 0 122200 -2002.1726 -2002.1726 0.003604213 0.0027551856 0.004899243 0.0031582103 -2002.1726 0 122281 -2002.1726 -2002.1726 1.4003976e-07 -2.8670487e-06 8.4625382e-07 2.4409142e-06 -2002.1726 0 Loop time of 1.54269 on 1 procs for 780 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.00882927 -2002.17257878 -2002.17257878 Force two-norm initial, final = 21.0249 3.58193e-09 Force max component initial, final = 19.5968 2.06038e-09 Final line search alpha, max atom move = 1 2.06038e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0743 | 1.0743 | 1.0743 | 0.0 | 69.64 Neigh | 0.26635 | 0.26635 | 0.26635 | 0.0 | 17.27 Comm | 0.062691 | 0.062691 | 0.062691 | 0.0 | 4.06 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.06 Other | | 0.1382 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 227 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122281 -2003.2629 -2003.2629 -7645.5663 -5953.6552 4106.1395 -21089.183 -2003.2629 0 122300 -2003.3472 -2003.3472 -204.52653 2416.5224 -2539.1169 -490.98513 -2003.3472 0 122400 -2003.3616 -2003.3616 -293.91065 -413.21036 -302.34026 -166.18133 -2003.3616 0 122500 -2003.3617 -2003.3617 -59.115906 -221.70777 178.66937 -134.30931 -2003.3617 0 122600 -2003.3618 -2003.3618 -0.71976629 4.1567953 -3.417646 -2.8984482 -2003.3618 0 122700 -2003.3618 -2003.3618 1.4437161 2.0037217 -1.0053711 3.3327977 -2003.3618 0 122800 -2003.3618 -2003.3618 1.296005 0.64275304 0.87790361 2.3673583 -2003.3618 0 122886 -2003.3618 -2003.3618 0.0002858813 0.030074868 -0.012366539 -0.016850685 -2003.3618 0 Loop time of 1.23044 on 1 procs for 605 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.26291949 -2003.36176097 -2003.36176097 Force two-norm initial, final = 16.8641 3.17027e-05 Force max component initial, final = 15.1564 2.16068e-05 Final line search alpha, max atom move = 1 2.16068e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84495 | 0.84495 | 0.84495 | 0.0 | 68.67 Neigh | 0.22523 | 0.22523 | 0.22523 | 0.0 | 18.30 Comm | 0.050236 | 0.050236 | 0.050236 | 0.0 | 4.08 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.06 Other | | 0.1091 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 198 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122886 -2004.0207 -2004.0207 -4769.6301 -7475.881 5669.0086 -12502.018 -2004.0207 0 122900 -2004.047 -2004.047 1269.6767 1289.2971 -636.24597 3155.979 -2004.047 0 123000 -2004.0548 -2004.0548 -55.139987 -378.33331 214.57083 -1.6574818 -2004.0548 0 123100 -2004.0549 -2004.0549 -16.464137 -0.65150191 -29.896671 -18.844237 -2004.0549 0 123200 -2004.0549 -2004.0549 1.950005 -0.092125413 3.2776223 2.6645182 -2004.0549 0 123300 -2004.0549 -2004.0549 -0.1844679 0.11752183 -0.19735124 -0.47357429 -2004.0549 0 123400 -2004.0549 -2004.0549 -0.10577338 -0.072595875 -0.22414855 -0.020575717 -2004.0549 0 123500 -2004.0549 -2004.0549 -0.14593555 -0.2371332 -0.32486567 0.12419221 -2004.0549 0 123600 -2004.0549 -2004.0549 0.025891777 0.53550889 0.069465127 -0.52729869 -2004.0549 0 123615 -2004.0549 -2004.0549 -0.038753615 -0.42065922 0.052192746 0.25220563 -2004.0549 0 Loop time of 1.4055 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.02068029 -2004.05494798 -2004.05494798 Force two-norm initial, final = 11.6584 0.000378712 Force max component initial, final = 8.98144 0.000302185 Final line search alpha, max atom move = 1 0.000302185 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0311 | 1.0311 | 1.0311 | 0.0 | 73.36 Neigh | 0.18479 | 0.18479 | 0.18479 | 0.0 | 13.15 Comm | 0.055096 | 0.055096 | 0.055096 | 0.0 | 3.92 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.06 Other | | 0.1334 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 154 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123615 -2004.1981 -2004.1981 -991.02787 -7557.4015 7163.9062 -2579.5883 -2004.1981 0 123700 -2004.2009 -2004.2009 21.237084 60.286342 44.199853 -40.774942 -2004.2009 0 123800 -2004.2009 -2004.2009 -4.1427889 -20.455626 8.5408689 -0.51360966 -2004.2009 0 123900 -2004.2009 -2004.2009 2.6894506 4.470352 1.167667 2.430333 -2004.2009 0 124000 -2004.2009 -2004.2009 0.15394025 -0.04765882 0.18548153 0.32399805 -2004.2009 0 124088 -2004.2009 -2004.2009 -0.0396723 -0.073204587 0.081335261 -0.12714758 -2004.2009 0 Loop time of 0.947143 on 1 procs for 473 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.19813773 -2004.20089339 -2004.20089339 Force two-norm initial, final = 7.73365 0.00018256 Force max component initial, final = 5.42801 9.13234e-05 Final line search alpha, max atom move = 1 9.13234e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68068 | 0.68068 | 0.68068 | 0.0 | 71.87 Neigh | 0.13839 | 0.13839 | 0.13839 | 0.0 | 14.61 Comm | 0.037799 | 0.037799 | 0.037799 | 0.0 | 3.99 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.07 Other | | 0.0895 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 116 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 : 124088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124088 -2003.8055 -2003.8055 2722.4728 515.9109 413.95859 7237.549 -2003.8055 0 124100 -2003.8139 -2003.8139 -472.02294 74.794415 -1731.0678 240.20452 -2003.8139 0 124200 -2003.816 -2003.816 4.3265555 -1.2101817 44.606703 -30.416855 -2003.816 0 124300 -2003.816 -2003.816 10.347975 8.0937335 2.4513185 20.498872 -2003.816 0 124400 -2003.816 -2003.816 0.271149 0.095035216 0.2933298 0.42508199 -2003.816 0 124500 -2003.816 -2003.816 0.004463736 -0.04473402 0.025183279 0.032941948 -2003.816 0 124584 -2003.816 -2003.816 0.0069612002 0.04252931 -0.016432048 -0.0052136615 -2003.816 0 Loop time of 0.983508 on 1 procs for 496 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.80545764 -2003.8160295 -2003.8160295 Force two-norm initial, final = 5.54118 8.78661e-05 Force max component initial, final = 5.19805 3.05489e-05 Final line search alpha, max atom move = 1 3.05489e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69721 | 0.69721 | 0.69721 | 0.0 | 70.89 Neigh | 0.15523 | 0.15523 | 0.15523 | 0.0 | 15.78 Comm | 0.039564 | 0.039564 | 0.039564 | 0.0 | 4.02 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.06 Other | | 0.09074 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 130 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124584 -2003.4107 -2003.4107 2835.0044 -6740.0982 7619.0303 7626.0812 -2003.4107 0 124600 -2003.4213 -2003.4213 -3298.5277 -3938.1647 -2745.5575 -3211.861 -2003.4213 0 124700 -2003.4233 -2003.4233 -408.94963 -371.04714 -852.84304 -2.9586939 -2003.4233 0 124800 -2003.4233 -2003.4233 7.565683 0.69800298 15.8882 6.110846 -2003.4233 0 124900 -2003.4233 -2003.4233 -0.29021795 -1.0813696 -1.2103 1.4210158 -2003.4233 0 125000 -2003.4233 -2003.4233 1.8556718 -1.3231444 6.3742242 0.51593564 -2003.4233 0 125100 -2003.4233 -2003.4233 -0.056247989 -0.040064676 -0.10920459 -0.0194747 -2003.4233 0 125200 -2003.4233 -2003.4233 -0.018960945 -0.004528838 -0.038393738 -0.013960259 -2003.4233 0 125300 -2003.4233 -2003.4233 0.00013300732 0.00014025936 0.00012183531 0.00013692729 -2003.4233 0 125400 -2003.4233 -2003.4233 5.1444977e-07 1.1437804e-06 -3.337154e-07 7.332843e-07 -2003.4233 0 125440 -2003.4233 -2003.4233 8.1407378e-09 2.1598316e-08 -2.6931685e-08 2.9755582e-08 -2003.4233 0 Loop time of 1.55425 on 1 procs for 856 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.41065353 -2003.42333189 -2003.42333189 Force two-norm initial, final = 9.3362 4.98871e-11 Force max component initial, final = 5.47774 2.13723e-11 Final line search alpha, max atom move = 1 2.13723e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1879 | 1.1879 | 1.1879 | 0.0 | 76.43 Neigh | 0.15167 | 0.15167 | 0.15167 | 0.0 | 9.76 Comm | 0.059427 | 0.059427 | 0.059427 | 0.0 | 3.82 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.07 Other | | 0.154 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 126 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 : 125440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125440 -2002.7509 -2002.7509 4792.128 -5926.7968 7477.1946 12825.986 -2002.7509 0 125500 -2002.7818 -2002.7818 -63.671071 -175.33646 -43.514571 27.837818 -2002.7818 0 125600 -2002.7825 -2002.7825 -0.75743693 3.0881201 -13.144704 7.7842731 -2002.7825 0 125700 -2002.7826 -2002.7826 -27.041964 -34.515402 -15.12965 -31.480839 -2002.7826 0 125800 -2002.7826 -2002.7826 2.1805174 1.7238974 2.2774176 2.5402372 -2002.7826 0 125900 -2002.7826 -2002.7826 -0.42380076 -0.0026358331 -0.92756396 -0.3412025 -2002.7826 0 126000 -2002.7826 -2002.7826 -0.21853537 -0.40980804 0.083285137 -0.32908322 -2002.7826 0 126100 -2002.7826 -2002.7826 -0.15573806 0.054501191 -0.30658993 -0.21512543 -2002.7826 0 126200 -2002.7826 -2002.7826 0.0054659805 0.023160719 0.010677384 -0.017440162 -2002.7826 0 126300 -2002.7826 -2002.7826 0.00091259003 0.001418218 0.00040328951 0.00091626261 -2002.7826 0 126400 -2002.7826 -2002.7826 6.9712201e-06 8.4793565e-06 9.451385e-06 2.9829189e-06 -2002.7826 0 126500 -2002.7826 -2002.7826 4.7637671e-08 5.8425111e-08 1.5592273e-08 6.8895629e-08 -2002.7826 0 126564 -2002.7826 -2002.7826 -8.4335956e-08 1.4122514e-07 -8.3991753e-08 -3.1024125e-07 -2002.7826 0 Loop time of 2.04925 on 1 procs for 1124 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.75088396 -2002.7825656 -2002.7825656 Force two-norm initial, final = 11.9238 2.85497e-10 Force max component initial, final = 9.21394 2.22859e-10 Final line search alpha, max atom move = 1 2.22859e-10 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5831 | 1.5831 | 1.5831 | 0.0 | 77.25 Neigh | 0.1805 | 0.1805 | 0.1805 | 0.0 | 8.81 Comm | 0.078475 | 0.078475 | 0.078475 | 0.0 | 3.83 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.01 Modify | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 0.07 Other | | 0.2055 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 154 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126564 -2002.0166 -2002.0166 5467.8153 -4916.9962 6603.3598 14717.082 -2002.0166 0 126600 -2002.0546 -2002.0546 -280.59028 -293.27988 -385.79737 -162.69358 -2002.0546 0 126700 -2002.0567 -2002.0567 -231.72248 -203.49846 -63.115826 -428.55314 -2002.0567 0 126800 -2002.0568 -2002.0568 -2.0218674 -7.7459109 -13.827638 15.507947 -2002.0568 0 126900 -2002.0568 -2002.0568 -6.2383999 -6.8960547 -5.7388623 -6.0802827 -2002.0568 0 127000 -2002.0568 -2002.0568 -0.02362708 -0.0080102974 -0.18669639 0.12382545 -2002.0568 0 127100 -2002.0568 -2002.0568 -0.17222179 -0.27587328 -0.1554821 -0.085309992 -2002.0568 0 127200 -2002.0568 -2002.0568 0.086466345 0.11738437 0.23873667 -0.096722006 -2002.0568 0 127300 -2002.0568 -2002.0568 0.20961322 0.21022139 0.055665471 0.3629528 -2002.0568 0 127334 -2002.0568 -2002.0568 0.06286871 -0.021657799 0.11002702 0.1002369 -2002.0568 0 Loop time of 1.67101 on 1 procs for 770 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 = -2002.01657609 -2002.05679334 -2002.05679334 Force two-norm initial, final = 12.6573 0.000112169 Force max component initial, final = 10.5747 7.90689e-05 Final line search alpha, max atom move = 1 7.90689e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1898 | 1.1898 | 1.1898 | 0.0 | 71.20 Neigh | 0.26138 | 0.26138 | 0.26138 | 0.0 | 15.64 Comm | 0.066818 | 0.066818 | 0.066818 | 0.0 | 4.00 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.06 Other | | 0.1519 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 192 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127334 -2001.3255 -2001.3255 5189.3685 -4059.7254 5520.9572 14106.874 -2001.3255 0 127400 -2001.3614 -2001.3614 -110.09434 7.3487946 -519.7425 182.11067 -2001.3614 0 127500 -2001.3622 -2001.3622 29.391558 35.978891 -77.894957 130.09074 -2001.3622 0 127600 -2001.3622 -2001.3622 1.0173139 -18.42833 36.516556 -15.036284 -2001.3622 0 127700 -2001.3622 -2001.3622 -3.4124936 -9.2798572 3.0192723 -3.9768959 -2001.3622 0 127800 -2001.3622 -2001.3622 -0.81263556 -1.2188569 -0.01811981 -1.2009299 -2001.3622 0 127900 -2001.3622 -2001.3622 -0.97118496 0.44196096 -0.94152061 -2.4139952 -2001.3622 0 128000 -2001.3622 -2001.3622 -0.24164049 0.18295804 -0.38597724 -0.52190226 -2001.3622 0 128100 -2001.3622 -2001.3622 -5.7100096e-05 -0.0078523693 -0.0024595529 0.010140622 -2001.3622 0 128200 -2001.3622 -2001.3622 0.00056605284 0.0014713463 0.00032257507 -9.5762899e-05 -2001.3622 0 128300 -2001.3622 -2001.3622 -5.7228735e-06 4.307289e-07 5.5169556e-05 -7.2768906e-05 -2001.3622 0 128400 -2001.3622 -2001.3622 6.7834821e-08 9.6052857e-08 5.2414808e-08 5.5036798e-08 -2001.3622 0 128423 -2001.3622 -2001.3622 2.8735313e-08 1.1954538e-08 5.0341312e-08 2.391009e-08 -2001.3622 0 Loop time of 2.08628 on 1 procs for 1089 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 = -2001.32546298 -2001.36216407 -2001.36216407 Force two-norm initial, final = 11.8028 6.3198e-11 Force max component initial, final = 10.1388 3.61869e-11 Final line search alpha, max atom move = 1 3.61869e-11 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5899 | 1.5899 | 1.5899 | 0.0 | 76.21 Neigh | 0.20644 | 0.20644 | 0.20644 | 0.0 | 9.89 Comm | 0.077033 | 0.077033 | 0.077033 | 0.0 | 3.69 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.01 Modify | 0.0012851 | 0.0012851 | 0.0012851 | 0.0 | 0.06 Other | | 0.2113 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 154 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128423 -2000.7442 -2000.7442 4460.2111 -3020.8937 4419.2932 11982.234 -2000.7442 0 128500 -2000.7704 -2000.7704 -112.52661 216.096 -328.57549 -225.10033 -2000.7704 0 128600 -2000.7708 -2000.7708 -23.494824 -22.783169 -14.913925 -32.787378 -2000.7708 0 128700 -2000.7708 -2000.7708 -8.3436376 -11.497282 -1.5467691 -11.986862 -2000.7708 0 128800 -2000.7708 -2000.7708 3.421129 -0.85320583 5.9942989 5.1222939 -2000.7708 0 128900 -2000.7708 -2000.7708 0.13128527 0.39892848 0.1088368 -0.11390946 -2000.7708 0 129000 -2000.7708 -2000.7708 0.46123284 0.63977248 1.0283241 -0.28439807 -2000.7708 0 129100 -2000.7708 -2000.7708 0.45173478 0.21230042 0.3149294 0.82797451 -2000.7708 0 129200 -2000.7708 -2000.7708 0.020643065 0.081420684 0.04688267 -0.066374159 -2000.7708 0 129300 -2000.7708 -2000.7708 -0.00016318702 -0.00025142071 -0.00011947652 -0.00011866383 -2000.7708 0 129344 -2000.7708 -2000.7708 0.00017439048 -0.00017507186 0.00088631755 -0.00018807427 -2000.7708 0 Loop time of 1.7436 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 = -2000.74415211 -2000.77082015 -2000.77082015 Force two-norm initial, final = 9.89114 6.6705e-07 Force max component initial, final = 8.61381 6.37262e-07 Final line search alpha, max atom move = 1 6.37262e-07 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2867 | 1.2867 | 1.2867 | 0.0 | 73.80 Neigh | 0.22052 | 0.22052 | 0.22052 | 0.0 | 12.65 Comm | 0.068538 | 0.068538 | 0.068538 | 0.0 | 3.93 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.06 Other | | 0.1664 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 179 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129344 -2000.3073 -2000.3073 3303.8106 -2158.0596 3070.1174 8999.374 -2000.3073 0 129400 -2000.3221 -2000.3221 133.86086 327.59086 78.82315 -4.8314401 -2000.3221 0 129500 -2000.3226 -2000.3226 -0.59927575 4.7170469 3.6353457 -10.15022 -2000.3226 0 129600 -2000.3226 -2000.3226 14.865665 19.824152 8.0949324 16.67791 -2000.3226 0 129700 -2000.3226 -2000.3226 0.3630014 3.598156 -1.3292648 -1.1798869 -2000.3226 0 129800 -2000.3226 -2000.3226 -0.041891537 0.0058014541 -0.20455109 0.073075024 -2000.3226 0 129900 -2000.3226 -2000.3226 0.010480442 -0.012713132 0.039849432 0.0043050241 -2000.3226 0 130000 -2000.3226 -2000.3226 -0.00070315286 0.0012667745 -0.002551336 -0.00082489709 -2000.3226 0 130100 -2000.3226 -2000.3226 5.0808601e-06 2.3049184e-06 6.5567232e-06 6.3809388e-06 -2000.3226 0 130153 -2000.3226 -2000.3226 -5.8671277e-08 -1.8488454e-07 -2.7684838e-07 2.8571908e-07 -2000.3226 0 Loop time of 1.54177 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.30734051 -2000.32258849 -2000.32258849 Force two-norm initial, final = 7.358 4.91283e-10 Force max component initial, final = 6.47085 2.05437e-10 Final line search alpha, max atom move = 1 2.05437e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1428 | 1.1428 | 1.1428 | 0.0 | 74.12 Neigh | 0.18712 | 0.18712 | 0.18712 | 0.0 | 12.14 Comm | 0.061724 | 0.061724 | 0.061724 | 0.0 | 4.00 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.06 Other | | 0.1489 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 160 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130153 -2000.0334 -2000.0334 2034.644 -1373.5788 1826.0266 5651.4843 -2000.0334 0 130200 -2000.0392 -2000.0392 107.71085 22.928816 -47.172737 347.37646 -2000.0392 0 130300 -2000.0395 -2000.0395 -8.1296549 -23.7611 -0.30974935 -0.31811539 -2000.0395 0 130400 -2000.0395 -2000.0395 0.93419878 1.445566 0.17161167 1.1854187 -2000.0395 0 130500 -2000.0395 -2000.0395 -0.022037195 -0.034331597 0.074876265 -0.10665625 -2000.0395 0 130600 -2000.0395 -2000.0395 0.23980711 -0.023403307 0.49099142 0.25183323 -2000.0395 0 130700 -2000.0395 -2000.0395 0.14120184 -0.051142333 0.36227149 0.11247636 -2000.0395 0 130800 -2000.0395 -2000.0395 0.11234575 0.17190969 0.11175405 0.053373503 -2000.0395 0 130900 -2000.0395 -2000.0395 -0.0026014964 -0.02815339 0.014779007 0.0055698943 -2000.0395 0 131000 -2000.0395 -2000.0395 -4.8039004e-05 -2.3810583e-05 -5.3385474e-05 -6.6920954e-05 -2000.0395 0 131053 -2000.0395 -2000.0395 5.392067e-07 -1.5199338e-06 3.0532664e-06 8.4287517e-08 -2000.0395 0 Loop time of 1.74485 on 1 procs for 900 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 = -2000.03341303 -2000.03951135 -2000.03951135 Force two-norm initial, final = 4.60232 6.20566e-09 Force max component initial, final = 4.06426 2.19594e-09 Final line search alpha, max atom move = 1 2.19594e-09 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3347 | 1.3347 | 1.3347 | 0.0 | 76.49 Neigh | 0.1753 | 0.1753 | 0.1753 | 0.0 | 10.05 Comm | 0.065452 | 0.065452 | 0.065452 | 0.0 | 3.75 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.07 Other | | 0.1681 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 142 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131053 -1999.9312 -1999.9312 907.86053 -459.43787 894.08129 2288.9382 -1999.9312 0 131100 -1999.9321 -1999.9321 -43.716323 -30.541609 -51.085287 -49.522072 -1999.9321 0 131200 -1999.9321 -1999.9321 1.4387573 1.084573 1.4049464 1.8267524 -1999.9321 0 131300 -1999.9321 -1999.9321 -1.878495 -2.1069858 -3.9470956 0.41859629 -1999.9321 0 131400 -1999.9321 -1999.9321 -0.59133805 0.14203027 -0.14973319 -1.7663112 -1999.9321 0 131500 -1999.9321 -1999.9321 -0.22829499 -0.35610907 0.018505544 -0.34728145 -1999.9321 0 131600 -1999.9321 -1999.9321 -0.79521351 -0.69391254 -1.2226576 -0.46907038 -1999.9321 0 131700 -1999.9321 -1999.9321 0.0084204489 -0.10472479 0.29750013 -0.167514 -1999.9321 0 131800 -1999.9321 -1999.9321 0.00049797595 -0.0062477115 0.0058271388 0.0019145005 -1999.9321 0 131900 -1999.9321 -1999.9321 -1.1082794e-05 1.0012556e-06 -7.4700938e-06 -2.6779544e-05 -1999.9321 0 131997 -1999.9321 -1999.9321 1.6047095e-08 3.0178898e-08 -2.2914037e-08 4.0876423e-08 -1999.9321 0 Loop time of 2.35865 on 1 procs for 944 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 = -1999.93116704 -1999.93212258 -1999.93212258 Force two-norm initial, final = 1.87838 1.0216e-10 Force max component initial, final = 1.64625 2.93991e-11 Final line search alpha, max atom move = 1 2.93991e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9962 | 1.9962 | 1.9962 | 0.0 | 84.63 Neigh | 0.087596 | 0.087596 | 0.087596 | 0.0 | 3.71 Comm | 0.058714 | 0.058714 | 0.058714 | 0.0 | 2.49 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0013132 | 0.0013132 | 0.0013132 | 0.0 | 0.06 Other | | 0.2145 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 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 : 131997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131997 -2000.0015 -2000.0015 -528.02919 218.51444 -453.58188 -1349.0201 -2000.0015 0 132000 -2000.0015 -2000.0015 243.85102 -975.67782 575.14204 1132.0888 -2000.0015 0 132100 -2000.0018 -2000.0018 9.077613 3.991175 11.610315 11.631349 -2000.0018 0 132200 -2000.0018 -2000.0018 0.29856589 2.0081297 -0.29194289 -0.82048916 -2000.0018 0 132300 -2000.0018 -2000.0018 -1.5488672 -2.6260881 -1.9754254 -0.045088038 -2000.0018 0 132400 -2000.0018 -2000.0018 0.64469156 0.46138988 0.80285384 0.66983096 -2000.0018 0 132500 -2000.0018 -2000.0018 0.12656048 0.12519293 0.12886461 0.12562392 -2000.0018 0 132600 -2000.0018 -2000.0018 0.14319572 -0.062083482 0.54621322 -0.054542568 -2000.0018 0 132700 -2000.0018 -2000.0018 0.10679278 0.067541074 0.036084032 0.21675323 -2000.0018 0 132755 -2000.0018 -2000.0018 -0.3202124 -0.27336842 -0.29723665 -0.39003213 -2000.0018 0 Loop time of 1.42595 on 1 procs for 758 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 = -2000.00146392 -2000.0018047 -2000.0018047 Force two-norm initial, final = 1.08449 0.000404565 Force max component initial, final = 0.970288 0.000280532 Final line search alpha, max atom move = 1 0.000280532 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1385 | 1.1385 | 1.1385 | 0.0 | 79.84 Neigh | 0.11611 | 0.11611 | 0.11611 | 0.0 | 8.14 Comm | 0.046324 | 0.046324 | 0.046324 | 0.0 | 3.25 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.06 Other | | 0.124 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 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 : 132755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132755 -2000.2435 -2000.2435 -1762.9084 1064.2124 -1578.1202 -4774.8173 -2000.2435 0 132800 -2000.2476 -2000.2476 187.80634 18.32167 556.0085 -10.911151 -2000.2476 0 132900 -2000.2478 -2000.2478 -44.472956 -10.215299 -81.27204 -41.931529 -2000.2478 0 133000 -2000.2479 -2000.2479 1.5048852 1.2467387 0.73363789 2.534279 -2000.2479 0 133100 -2000.2479 -2000.2479 0.77195803 0.60881148 1.1051431 0.60191952 -2000.2479 0 133200 -2000.2479 -2000.2479 -0.057618049 -0.069205569 -0.11080127 0.0071526944 -2000.2479 0 133300 -2000.2479 -2000.2479 -0.00080747689 -0.0033748561 0.00042216801 0.00053025744 -2000.2479 0 133400 -2000.2479 -2000.2479 -2.8124227e-06 -1.3826802e-05 4.3652125e-06 1.0243212e-06 -2000.2479 0 133500 -2000.2479 -2000.2479 7.4005508e-08 3.5816624e-07 -2.1073426e-07 7.4584543e-08 -2000.2479 0 133600 -2000.2479 -2000.2479 3.0013113e-09 2.1162512e-08 -2.1742704e-08 9.5841257e-09 -2000.2479 0 133653 -2000.2479 -2000.2479 6.3735084e-08 6.2606876e-08 3.0830177e-08 9.77682e-08 -2000.2479 0 Loop time of 1.53713 on 1 procs for 898 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 = -2000.24346718 -2000.24785053 -2000.24785053 Force two-norm initial, final = 3.87167 9.24985e-11 Force max component initial, final = 3.43421 7.03191e-11 Final line search alpha, max atom move = 1 7.03191e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.208 | 1.208 | 1.208 | 0.0 | 78.59 Neigh | 0.13082 | 0.13082 | 0.13082 | 0.0 | 8.51 Comm | 0.053955 | 0.053955 | 0.053955 | 0.0 | 3.51 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.06 Other | | 0.1432 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133653 -2000.65 -2000.65 -2791.2233 2026.6817 -2645.237 -7755.1147 -2000.65 0 133700 -2000.6616 -2000.6616 121.17823 212.70626 245.87402 -95.045594 -2000.6616 0 133800 -2000.6621 -2000.6621 -44.156544 39.53301 -75.919149 -96.083492 -2000.6621 0 133900 -2000.6622 -2000.6622 0.37302561 -1.8166127 -0.42725062 3.3629402 -2000.6622 0 134000 -2000.6622 -2000.6622 -0.020382734 0.92109924 -0.067434936 -0.91481251 -2000.6622 0 134100 -2000.6622 -2000.6622 0.29733991 0.79599246 0.95128497 -0.85525771 -2000.6622 0 134200 -2000.6622 -2000.6622 -0.20771639 -0.054927806 -0.1073696 -0.46085177 -2000.6622 0 134300 -2000.6622 -2000.6622 0.013582024 -0.11743938 0.14299067 0.015194789 -2000.6622 0 134400 -2000.6622 -2000.6622 -0.0051999519 -0.0096175014 -0.0006630337 -0.0053193205 -2000.6622 0 134500 -2000.6622 -2000.6622 -0.00038545843 -0.00037304574 -0.00046052395 -0.00032280561 -2000.6622 0 134600 -2000.6622 -2000.6622 -2.1887336e-06 -2.7948573e-06 -1.7370499e-06 -2.0342937e-06 -2000.6622 0 134700 -2000.6622 -2000.6622 6.7540181e-08 8.9647169e-08 6.2645113e-08 5.0328261e-08 -2000.6622 0 134720 -2000.6622 -2000.6622 -1.5605296e-08 -3.1728947e-08 -3.7115646e-08 2.2028704e-08 -2000.6622 0 Loop time of 2.81651 on 1 procs for 1067 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 = -2000.64998193 -2000.66215429 -2000.66215429 Force two-norm initial, final = 6.36506 7.3341e-11 Force max component initial, final = 5.57725 2.66893e-11 Final line search alpha, max atom move = 1 2.66893e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.169 | 2.169 | 2.169 | 0.0 | 77.01 Neigh | 0.14544 | 0.14544 | 0.14544 | 0.0 | 5.16 Comm | 0.13002 | 0.13002 | 0.13002 | 0.0 | 4.62 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0013099 | 0.0013099 | 0.0013099 | 0.0 | 0.05 Other | | 0.3705 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62613 ave 62613 max 62613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62613 Ave neighs/atom = 539.767 Neighbor list builds = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134720 -2001.2046 -2001.2046 -3907.8974 2581.4232 -3762.5648 -10542.551 -2001.2046 0 134800 -2001.2267 -2001.2267 47.242276 -81.854832 239.27806 -15.696398 -2001.2267 0 134900 -2001.2272 -2001.2272 7.8905807 -5.8949589 25.844793 3.7219076 -2001.2272 0 135000 -2001.2272 -2001.2272 -1.5164298 -1.3038645 -1.1234376 -2.1219874 -2001.2272 0 135100 -2001.2272 -2001.2272 0.11917488 0.2197094 -0.16703769 0.30485294 -2001.2272 0 135200 -2001.2272 -2001.2272 -0.14450637 -0.25034744 -0.18131885 -0.0018528094 -2001.2272 0 135300 -2001.2272 -2001.2272 -0.030967989 -0.0086505081 -0.084665609 0.00041215001 -2001.2272 0 135400 -2001.2272 -2001.2272 0.0068999051 0.01457803 -0.018049616 0.024171302 -2001.2272 0 135500 -2001.2272 -2001.2272 -0.0013752455 -0.00084921093 -0.0012322751 -0.0020442504 -2001.2272 0 135600 -2001.2272 -2001.2272 -2.1777606e-07 -9.9381263e-08 4.8938367e-09 -5.5884075e-07 -2001.2272 0 135700 -2001.2272 -2001.2272 2.6366757e-07 -3.5738895e-07 1.1299543e-06 1.8437338e-08 -2001.2272 0 135702 -2001.2272 -2001.2272 3.923829e-08 -4.9530074e-09 -3.9086475e-08 1.6175435e-07 -2001.2272 0 Loop time of 2.11745 on 1 procs for 982 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 = -2001.20457151 -2001.22719578 -2001.22719578 Force two-norm initial, final = 8.65622 2.35692e-10 Force max component initial, final = 7.5808 1.16316e-10 Final line search alpha, max atom move = 1 1.16316e-10 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.587 | 1.587 | 1.587 | 0.0 | 74.95 Neigh | 0.22729 | 0.22729 | 0.22729 | 0.0 | 10.73 Comm | 0.077873 | 0.077873 | 0.077873 | 0.0 | 3.68 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.06 Other | | 0.2238 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62605 ave 62605 max 62605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62605 Ave neighs/atom = 539.698 Neighbor list builds = 170 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135702 -2001.8749 -2001.8749 -4557.4342 3494.0809 -4773.1555 -12393.228 -2001.8749 0 135800 -2001.9068 -2001.9068 114.02054 477.1255 182.66588 -317.72977 -2001.9068 0 135900 -2001.9072 -2001.9072 -68.194483 -35.017267 -26.065304 -143.50088 -2001.9072 0 136000 -2001.9072 -2001.9072 -2.7650038 -1.3920567 -3.6554459 -3.2475089 -2001.9072 0 136100 -2001.9072 -2001.9072 -0.3981019 -1.7172513 1.5746557 -1.0517101 -2001.9072 0 136200 -2001.9072 -2001.9072 1.2112015 0.8014276 0.28814574 2.5440311 -2001.9072 0 136300 -2001.9072 -2001.9072 0.76835968 0.26825111 0.60397579 1.4328521 -2001.9072 0 136358 -2001.9072 -2001.9072 0.35085262 0.43553587 0.48286061 0.13416137 -2001.9072 0 Loop time of 1.56653 on 1 procs for 656 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 = -2001.87487899 -2001.90719482 -2001.90719482 Force two-norm initial, final = 10.3435 0.000526882 Force max component initial, final = 8.90979 0.000347083 Final line search alpha, max atom move = 1 0.000347083 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1399 | 1.1399 | 1.1399 | 0.0 | 72.76 Neigh | 0.21603 | 0.21603 | 0.21603 | 0.0 | 13.79 Comm | 0.066699 | 0.066699 | 0.066699 | 0.0 | 4.26 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.05 Other | | 0.143 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62581 ave 62581 max 62581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62581 Ave neighs/atom = 539.491 Neighbor list builds = 168 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136358 -2002.602 -2002.602 -4958.9066 4282.781 -5756.1029 -13403.398 -2002.602 0 136400 -2002.6376 -2002.6376 200.93159 60.849438 -76.461942 618.40728 -2002.6376 0 136500 -2002.6396 -2002.6396 116.69983 -39.658518 297.69006 92.067936 -2002.6396 0 136600 -2002.6398 -2002.6398 -10.113999 -12.359461 -9.5450787 -8.4374588 -2002.6398 0 136700 -2002.6398 -2002.6398 4.0598429 2.3026613 11.245784 -1.3689171 -2002.6398 0 136800 -2002.6398 -2002.6398 0.0011367991 -0.012748479 -0.012139655 0.02829853 -2002.6398 0 136900 -2002.6398 -2002.6398 -0.0087980002 -0.049694507 -0.016207429 0.039507935 -2002.6398 0 137000 -2002.6398 -2002.6398 -0.00040148357 0.00027419312 -0.0024844536 0.0010058098 -2002.6398 0 137100 -2002.6398 -2002.6398 2.8253602e-06 4.6138146e-06 5.6670541e-07 3.2955607e-06 -2002.6398 0 137139 -2002.6398 -2002.6398 -9.4835736e-08 -2.1430121e-08 -7.2640498e-08 -1.9043659e-07 -2002.6398 0 Loop time of 1.93158 on 1 procs for 781 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 = -2002.60203648 -2002.63975944 -2002.63975944 Force two-norm initial, final = 11.4172 3.54212e-10 Force max component initial, final = 9.63381 1.36886e-10 Final line search alpha, max atom move = 1 1.36886e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4602 | 1.4602 | 1.4602 | 0.0 | 75.60 Neigh | 0.23442 | 0.23442 | 0.23442 | 0.0 | 12.14 Comm | 0.082195 | 0.082195 | 0.082195 | 0.0 | 4.26 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.04 Other | | 0.1537 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62661 ave 62661 max 62661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62661 Ave neighs/atom = 540.181 Neighbor list builds = 208 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137139 -2003.2876 -2003.2876 -4469.3493 5326.0279 -6550.2297 -12183.846 -2003.2876 0 137200 -2003.319 -2003.319 -44.391947 -181.1006 -125.42275 173.34751 -2003.319 0 137300 -2003.3201 -2003.3201 -110.20348 -232.43832 -69.399523 -28.772605 -2003.3201 0 137400 -2003.3201 -2003.3201 12.286041 17.738867 13.734212 5.3850452 -2003.3201 0 137500 -2003.3201 -2003.3201 1.5109637 2.1141089 3.8540486 -1.4352663 -2003.3201 0 137600 -2003.3201 -2003.3201 -1.4185258 -1.420493 0.54209663 -3.3771809 -2003.3201 0 137700 -2003.3201 -2003.3201 0.010354569 -0.10996425 0.17304881 -0.032020853 -2003.3201 0 137800 -2003.3201 -2003.3201 -3.1701975e-05 -0.00013043649 -0.00017477669 0.00021010726 -2003.3201 0 137900 -2003.3201 -2003.3201 5.7564421e-08 9.7674546e-08 4.2787347e-08 3.223137e-08 -2003.3201 0 138000 -2003.3201 -2003.3201 9.1575117e-08 2.2744095e-07 -1.4568647e-07 1.9297087e-07 -2003.3201 0 138014 -2003.3201 -2003.3201 -9.9526938e-09 -5.2722827e-10 -1.8449487e-08 -1.0881366e-08 -2003.3201 0 Loop time of 1.74048 on 1 procs for 875 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 = -2003.28758885 -2003.32010261 -2003.32010261 Force two-norm initial, final = 11.0869 2.95155e-11 Force max component initial, final = 8.75506 1.32565e-11 Final line search alpha, max atom move = 1 1.32565e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2239 | 1.2239 | 1.2239 | 0.0 | 70.32 Neigh | 0.28648 | 0.28648 | 0.28648 | 0.0 | 16.46 Comm | 0.090902 | 0.090902 | 0.090902 | 0.0 | 5.22 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.05 Other | | 0.1381 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 212 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138014 -2003.7773 -2003.7773 -3137.3923 6203.905 -7045.628 -8570.4539 -2003.7773 0 138100 -2003.7939 -2003.7939 215.14041 416.2609 136.82882 92.331507 -2003.7939 0 138200 -2003.794 -2003.794 -1.7954714 -0.2817725 -7.1223777 2.017736 -2003.794 0 138300 -2003.794 -2003.794 2.0050089 0.21300186 1.678784 4.1232407 -2003.794 0 138400 -2003.794 -2003.794 -0.10629748 0.82868089 -0.34070595 -0.8068674 -2003.794 0 138500 -2003.794 -2003.794 -0.71660972 -0.62464934 0.3321393 -1.8573191 -2003.794 0 138600 -2003.794 -2003.794 -0.014617706 -0.011587583 -0.0092613123 -0.023004223 -2003.794 0 138700 -2003.794 -2003.794 -0.060737868 -0.071894723 -0.016780454 -0.093538428 -2003.794 0 138744 -2003.794 -2003.794 0.00065394576 0.00072389425 -0.0001790836 0.0014170266 -2003.794 0 Loop time of 1.88056 on 1 procs for 730 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.77725475 -2003.79401977 -2003.79401977 Force two-norm initial, final = 9.38888 1.45756e-06 Force max component initial, final = 6.15721 1.01807e-06 Final line search alpha, max atom move = 1 1.01807e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3926 | 1.3926 | 1.3926 | 0.0 | 74.05 Neigh | 0.19155 | 0.19155 | 0.19155 | 0.0 | 10.19 Comm | 0.083277 | 0.083277 | 0.083277 | 0.0 | 4.43 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.04 Other | | 0.2122 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 164 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138744 -2003.8807 -2003.8807 -560.25022 7025.3457 -7005.2354 -1700.8609 -2003.8807 0 138800 -2003.8825 -2003.8825 -24.24266 -83.161827 -56.130413 66.564261 -2003.8825 0 138900 -2003.8825 -2003.8825 -10.00895 -5.4019537 -10.271159 -14.353739 -2003.8825 0 139000 -2003.8825 -2003.8825 -1.3995217 -1.52912 2.8769979 -5.5464431 -2003.8825 0 139100 -2003.8825 -2003.8825 -0.37554046 0.75983387 0.21448974 -2.100945 -2003.8825 0 139200 -2003.8825 -2003.8825 -0.21810036 -0.10149957 -0.13538964 -0.41741186 -2003.8825 0 139265 -2003.8825 -2003.8825 0.0013730153 0.00099795106 0.0056397057 -0.002518611 -2003.8825 0 Loop time of 1.12874 on 1 procs for 521 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 = -2003.88066481 -2003.88252287 -2003.88252287 Force two-norm initial, final = 7.24359 8.6361e-06 Force max component initial, final = 5.04643 4.05196e-06 Final line search alpha, max atom move = 1 4.05196e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83605 | 0.83605 | 0.83605 | 0.0 | 74.07 Neigh | 0.11139 | 0.11139 | 0.11139 | 0.0 | 9.87 Comm | 0.047627 | 0.047627 | 0.047627 | 0.0 | 4.22 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.05 Other | | 0.133 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 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 : 139265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139265 -2003.4345 -2003.4345 3098.7221 7393.2797 -6313.3427 8216.2292 -2003.4345 0 139300 -2003.448 -2003.448 106.98264 89.781087 187.45969 43.707152 -2003.448 0 139400 -2003.4489 -2003.4489 57.548831 115.39261 2.0626659 55.191215 -2003.4489 0 139500 -2003.4489 -2003.4489 -5.0065271 -3.499742 -5.5258048 -5.9940346 -2003.4489 0 139600 -2003.4489 -2003.4489 -0.47225239 -0.23828792 -0.79405152 -0.38441772 -2003.4489 0 139700 -2003.4489 -2003.4489 0.88600999 1.3082433 1.1296034 0.22018323 -2003.4489 0 139800 -2003.4489 -2003.4489 -0.58567177 -0.079778099 -1.1674512 -0.50978605 -2003.4489 0 139900 -2003.4489 -2003.4489 -0.13605879 -0.15556504 -0.2043466 -0.048264731 -2003.4489 0 140000 -2003.4489 -2003.4489 0.055593042 0.099091292 0.018963057 0.048724777 -2003.4489 0 140100 -2003.4489 -2003.4489 0.00025457837 0.00077317293 -0.0019000594 0.0018906216 -2003.4489 0 140200 -2003.4489 -2003.4489 6.5044978e-07 1.8310827e-06 -2.2186079e-06 2.3388745e-06 -2003.4489 0 140300 -2003.4489 -2003.4489 1.2973643e-08 6.7618763e-09 -5.0174319e-08 8.2333373e-08 -2003.4489 0 140342 -2003.4489 -2003.4489 -3.0170225e-08 -3.1647695e-08 -7.9137757e-09 -5.0949203e-08 -2003.4489 0 Loop time of 3.09517 on 1 procs for 1077 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 = -2003.43447374 -2003.44886279 -2003.44886279 Force two-norm initial, final = 9.38157 5.03534e-11 Force max component initial, final = 5.9017 3.65953e-11 Final line search alpha, max atom move = 1 3.65953e-11 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4221 | 2.4221 | 2.4221 | 0.0 | 78.26 Neigh | 0.26652 | 0.26652 | 0.26652 | 0.0 | 8.61 Comm | 0.093226 | 0.093226 | 0.093226 | 0.0 | 3.01 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Modify | 0.0013475 | 0.0013475 | 0.0013475 | 0.0 | 0.04 Other | | 0.3116 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 144 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140342 -2002.4077 -2002.4077 7097.3906 6934.464 -5104.0388 19461.747 -2002.4077 0 140400 -2002.4777 -2002.4777 -86.589342 792.33354 -506.3948 -545.70677 -2002.4777 0 140500 -2002.4792 -2002.4792 -143.57301 -109.40458 -98.85047 -222.46398 -2002.4792 0 140600 -2002.4793 -2002.4793 -9.7647826 -18.643208 -4.252213 -6.3989263 -2002.4793 0 140700 -2002.4794 -2002.4794 12.854749 3.6921874 18.71042 16.161641 -2002.4794 0 140800 -2002.4794 -2002.4794 0.12705361 -1.023847 -0.82016652 2.2251743 -2002.4794 0 140900 -2002.4794 -2002.4794 -0.49492045 -0.65049684 -0.34885752 -0.48540698 -2002.4794 0 141000 -2002.4794 -2002.4794 -0.22968051 -0.3514084 -0.39378504 0.056151893 -2002.4794 0 141100 -2002.4794 -2002.4794 -0.0012549571 -0.00070717364 0.00049401926 -0.003551717 -2002.4794 0 141177 -2002.4794 -2002.4794 2.3212013e-05 7.1069132e-07 7.3933254e-05 -5.0079071e-06 -2002.4794 0 Loop time of 2.13825 on 1 procs for 835 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 = -2002.40766883 -2002.47935733 -2002.47935733 Force two-norm initial, final = 16.0721 9.1976e-08 Force max component initial, final = 13.9812 5.31392e-08 Final line search alpha, max atom move = 1 5.31392e-08 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.57 | 1.57 | 1.57 | 0.0 | 73.42 Neigh | 0.30062 | 0.30062 | 0.30062 | 0.0 | 14.06 Comm | 0.074874 | 0.074874 | 0.074874 | 0.0 | 3.50 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.05 Other | | 0.1915 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 236 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141177 -2000.948 -2000.948 10483.127 5767.2842 -3624.9633 29307.059 -2000.948 0 141200 -2001.086 -2001.086 474.94075 -1895.5439 -234.82608 3555.1922 -2001.086 0 141300 -2001.0992 -2001.0992 -411.70358 -326.54238 -609.07002 -299.49835 -2001.0992 0 141400 -2001.0994 -2001.0994 36.482643 57.428478 20.834944 31.184507 -2001.0994 0 141500 -2001.0994 -2001.0994 -3.3330059 21.076648 -29.073351 -2.0023149 -2001.0994 0 141600 -2001.0994 -2001.0994 -0.090943623 0.011701256 -0.09991876 -0.18461337 -2001.0994 0 141700 -2001.0994 -2001.0994 0.023884958 -0.0086351788 0.066139193 0.014150859 -2001.0994 0 141800 -2001.0994 -2001.0994 0.0038129617 -0.0031966718 0.0059087846 0.0087267724 -2001.0994 0 141900 -2001.0994 -2001.0994 4.8035507e-07 -2.1441115e-07 3.1441026e-07 1.3410661e-06 -2001.0994 0 141955 -2001.0994 -2001.0994 -7.3904673e-07 -6.4629454e-07 -7.3101149e-07 -8.3983417e-07 -2001.0994 0 Loop time of 2.21923 on 1 procs for 778 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 = -2000.94795899 -2001.09937244 -2001.09937244 Force two-norm initial, final = 22.8509 1.17658e-09 Force max component initial, final = 21.0606 6.03452e-10 Final line search alpha, max atom move = 1 6.03452e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7141 | 1.7141 | 1.7141 | 0.0 | 77.24 Neigh | 0.20033 | 0.20033 | 0.20033 | 0.0 | 9.03 Comm | 0.092031 | 0.092031 | 0.092031 | 0.0 | 4.15 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.04 Other | | 0.2116 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 155 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141955 -1999.2867 -1999.2867 12557.145 4062.5503 -2303.6727 35912.557 -1999.2867 0 142000 -1999.4916 -1999.4916 1783.2126 709.33115 4260.3894 379.91729 -1999.4916 0 142100 -1999.5 -1999.5 -30.052377 -45.584314 -110.72011 66.147288 -1999.5 0 142200 -1999.5 -1999.5 23.386478 1.9855633 40.536688 27.637183 -1999.5 0 142300 -1999.5001 -1999.5001 -0.13089061 -6.7943298 8.7947844 -2.3931265 -1999.5001 0 142400 -1999.5001 -1999.5001 -0.31284449 -0.099044881 -0.53852652 -0.30096207 -1999.5001 0 142500 -1999.5001 -1999.5001 0.0009867616 0.002801334 0.0040476929 -0.0038887421 -1999.5001 0 142600 -1999.5001 -1999.5001 0.00011339947 6.9462009e-05 0.00010977419 0.00016096221 -1999.5001 0 142700 -1999.5001 -1999.5001 9.6486766e-07 1.6195211e-06 2.6958535e-06 -1.4207716e-06 -1999.5001 0 142800 -1999.5001 -1999.5001 1.6916565e-07 2.4094832e-09 2.9444595e-07 2.1064153e-07 -1999.5001 0 142837 -1999.5001 -1999.5001 -1.9455761e-08 -3.2891702e-09 -4.4489306e-08 -1.0588807e-08 -1999.5001 0 Loop time of 1.9876 on 1 procs for 882 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.28669378 -1999.50005803 -1999.50005803 Force two-norm initial, final = 27.5097 4.31218e-11 Force max component initial, final = 25.8194 3.20044e-11 Final line search alpha, max atom move = 1 3.20044e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5052 | 1.5052 | 1.5052 | 0.0 | 75.73 Neigh | 0.22934 | 0.22934 | 0.22934 | 0.0 | 11.54 Comm | 0.07123 | 0.07123 | 0.07123 | 0.0 | 3.58 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.05 Other | | 0.1806 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 179 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142837 -1997.6187 -1997.6187 13072.148 2298.3182 -1325.7493 38243.877 -1997.6187 0 142900 -1997.8465 -1997.8465 -3606.7142 -1742.7919 -5583.4418 -3493.9088 -1997.8465 0 143000 -1997.8539 -1997.8539 -252.0045 -246.23267 -263.92676 -245.85408 -1997.8539 0 143100 -1997.8539 -1997.8539 -10.536588 -21.657151 -22.107186 12.154571 -1997.8539 0 143200 -1997.8539 -1997.8539 -12.559257 13.377506 -18.583745 -32.471532 -1997.8539 0 143300 -1997.8539 -1997.8539 0.045192927 0.12290991 0.087138799 -0.074469928 -1997.8539 0 143400 -1997.8539 -1997.8539 0.13348054 -0.14377479 0.2693167 0.27489973 -1997.8539 0 143430 -1997.8539 -1997.8539 -0.32128698 0.36029293 -0.5425293 -0.78162457 -1997.8539 0 Loop time of 1.62422 on 1 procs for 593 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.61869627 -1997.85394536 -1997.85394536 Force two-norm initial, final = 29.121 0.00075594 Force max component initial, final = 27.5111 0.000562223 Final line search alpha, max atom move = 1 0.000562223 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0995 | 1.0995 | 1.0995 | 0.0 | 67.70 Neigh | 0.30283 | 0.30283 | 0.30283 | 0.0 | 18.64 Comm | 0.080266 | 0.080266 | 0.080266 | 0.0 | 4.94 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.05 Other | | 0.1407 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 202 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143430 -1996.0564 -1996.0564 12579.871 632.63389 -644.66101 37751.64 -1996.0564 0 143500 -1996.2777 -1996.2777 1101.0506 339.81209 1696.5433 1266.7964 -1996.2777 0 143600 -1996.2804 -1996.2804 39.183284 39.517242 42.818646 35.213965 -1996.2804 0 143700 -1996.2805 -1996.2805 -5.3917998 -4.6775189 -7.6251593 -3.8727212 -1996.2805 0 143800 -1996.2805 -1996.2805 0.066743311 -3.3066527 -2.2321241 5.7390068 -1996.2805 0 143900 -1996.2805 -1996.2805 -1.1619602 -2.1659349 -0.47815141 -0.84179427 -1996.2805 0 144000 -1996.2805 -1996.2805 0.006382979 0.17259252 -0.046077914 -0.10736567 -1996.2805 0 144100 -1996.2805 -1996.2805 0.0015411141 -0.0048952103 0.025274329 -0.015755776 -1996.2805 0 144200 -1996.2805 -1996.2805 -1.5343082e-06 -6.451807e-05 -3.0339014e-05 9.0254159e-05 -1996.2805 0 144276 -1996.2805 -1996.2805 1.6575419e-07 2.5137897e-07 7.564074e-08 1.7024285e-07 -1996.2805 0 Loop time of 1.94559 on 1 procs for 846 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.05637967 -1996.28047111 -1996.28047111 Force two-norm initial, final = 28.6574 2.95951e-10 Force max component initial, final = 27.1737 1.81077e-10 Final line search alpha, max atom move = 1 1.81077e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3773 | 1.3773 | 1.3773 | 0.0 | 70.79 Neigh | 0.31883 | 0.31883 | 0.31883 | 0.0 | 16.39 Comm | 0.078974 | 0.078974 | 0.078974 | 0.0 | 4.06 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.05 Other | | 0.1693 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 178 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144276 -1994.6522 -1994.6522 11659.224 -136.73229 -239.15558 35353.559 -1994.6522 0 144300 -1994.8298 -1994.8298 497.58534 1865.9726 -967.03343 593.81689 -1994.8298 0 144400 -1994.8461 -1994.8461 190.17349 192.32627 337.82737 40.366849 -1994.8461 0 144500 -1994.8462 -1994.8462 22.452441 24.44424 37.427929 5.485153 -1994.8462 0 144600 -1994.8462 -1994.8462 -33.092584 -28.589075 -32.384947 -38.30373 -1994.8462 0 144700 -1994.8462 -1994.8462 1.9405298 2.4337511 3.6395569 -0.25171865 -1994.8462 0 144800 -1994.8462 -1994.8462 1.1605113 0.74585407 1.5039972 1.2316825 -1994.8462 0 144900 -1994.8462 -1994.8462 0.55348873 0.24449444 0.69094827 0.72502349 -1994.8462 0 145000 -1994.8462 -1994.8462 -1.6715787 -1.942194 -1.2260383 -1.8465037 -1994.8462 0 145059 -1994.8462 -1994.8462 0.037533575 -0.078501465 -0.12335268 0.31445487 -1994.8462 0 Loop time of 1.69273 on 1 procs for 783 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 = -1994.6521629 -1994.84621904 -1994.84621904 Force two-norm initial, final = 26.801 0.000259208 Force max component initial, final = 25.4633 0.000226477 Final line search alpha, max atom move = 1 0.000226477 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2489 | 1.2489 | 1.2489 | 0.0 | 73.78 Neigh | 0.23959 | 0.23959 | 0.23959 | 0.0 | 14.15 Comm | 0.060201 | 0.060201 | 0.060201 | 0.0 | 3.56 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.05 Other | | 0.1429 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62490 ave 62490 max 62490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62490 Ave neighs/atom = 538.707 Neighbor list builds = 189 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145059 -1993.4232 -1993.4232 10377.574 -789.48307 -15.61239 31937.817 -1993.4232 0 145100 -1993.5714 -1993.5714 4601.2218 2601.4212 6470.3098 4731.9343 -1993.5714 0 145200 -1993.5806 -1993.5806 -279.22483 -160.23541 -391.46969 -285.96939 -1993.5806 0 145300 -1993.5807 -1993.5807 -24.778033 -48.080556 -26.177063 -0.076480168 -1993.5807 0 145400 -1993.5807 -1993.5807 3.6635909 5.9978988 1.2468443 3.7460297 -1993.5807 0 145500 -1993.5807 -1993.5807 0.83837412 1.0288767 0.90524347 0.58100218 -1993.5807 0 145600 -1993.5807 -1993.5807 -0.0042556435 -0.010023434 -0.0052850063 0.0025415103 -1993.5807 0 145700 -1993.5807 -1993.5807 -0.00075137811 -0.000595706 -0.00045562962 -0.0012027987 -1993.5807 0 145800 -1993.5807 -1993.5807 1.8526726e-07 -1.9014335e-07 -6.95289e-07 1.4412341e-06 -1993.5807 0 145852 -1993.5807 -1993.5807 7.9020896e-08 2.8700712e-07 4.0327469e-08 -9.0271904e-08 -1993.5807 0 Loop time of 1.63871 on 1 procs for 793 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 = -1993.42319161 -1993.5807241 -1993.5807241 Force two-norm initial, final = 24.1869 2.65125e-10 Force max component initial, final = 23.0168 2.0697e-10 Final line search alpha, max atom move = 1 2.0697e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.212 | 1.212 | 1.212 | 0.0 | 73.96 Neigh | 0.20353 | 0.20353 | 0.20353 | 0.0 | 12.42 Comm | 0.060046 | 0.060046 | 0.060046 | 0.0 | 3.66 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.06 Other | | 0.1619 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 177 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145852 -1992.3738 -1992.3738 8893.8712 -1177.3013 36.105816 27822.809 -1992.3738 0 145900 -1992.4887 -1992.4887 -5366.3018 -4535.0067 -5245.8271 -6318.0715 -1992.4887 0 146000 -1992.4939 -1992.4939 13.840896 -13.896647 112.62028 -57.200943 -1992.4939 0 146100 -1992.4939 -1992.4939 -14.062071 -3.0378987 2.7376585 -41.885973 -1992.4939 0 146200 -1992.4939 -1992.4939 -8.1151817 20.852923 -35.484107 -9.7143608 -1992.4939 0 146300 -1992.4939 -1992.4939 -2.335395 -9.9911306 6.620038 -3.6350922 -1992.4939 0 146400 -1992.4939 -1992.4939 0.2472952 -0.043737931 -0.31755487 1.1031784 -1992.4939 0 146500 -1992.4939 -1992.4939 0.093635753 0.21423902 0.016084988 0.050583252 -1992.4939 0 146600 -1992.4939 -1992.4939 0.0042059226 0.0073189608 0.005413932 -0.00011512497 -1992.4939 0 146700 -1992.4939 -1992.4939 0.00029905128 0.00041372718 0.00041450724 6.8919425e-05 -1992.4939 0 146800 -1992.4939 -1992.4939 1.0421671e-07 1.9299788e-07 2.1111102e-08 9.8541137e-08 -1992.4939 0 146822 -1992.4939 -1992.4939 -6.0710869e-08 -4.1791259e-08 -2.4843333e-08 -1.1549802e-07 -1992.4939 0 Loop time of 2.28905 on 1 procs for 970 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 = -1992.37382266 -1992.49393107 -1992.49393107 Force two-norm initial, final = 21.0686 9.38766e-11 Force max component initial, final = 20.0624 8.32823e-11 Final line search alpha, max atom move = 1 8.32823e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6784 | 1.6784 | 1.6784 | 0.0 | 73.32 Neigh | 0.31362 | 0.31362 | 0.31362 | 0.0 | 13.70 Comm | 0.096775 | 0.096775 | 0.096775 | 0.0 | 4.23 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.05 Other | | 0.1989 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 231 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146822 -1991.4942 -1991.4942 7421.298 -1387.4212 129.9847 23521.331 -1991.4942 0 146900 -1991.58 -1991.58 119.24289 274.33965 -139.80422 223.19323 -1991.58 0 147000 -1991.5811 -1991.5811 -87.103722 -83.042654 -56.810768 -121.45774 -1991.5811 0 147100 -1991.5812 -1991.5812 2.5822999 0.98772215 8.9068579 -2.1476805 -1991.5812 0 147200 -1991.5812 -1991.5812 0.067532305 -1.1464569 -0.42143229 1.7704861 -1991.5812 0 147300 -1991.5812 -1991.5812 -1.2273515 -0.22195646 1.9608291 -5.4209272 -1991.5812 0 147400 -1991.5812 -1991.5812 0.0419834 0.04895712 0.08363642 -0.0066433418 -1991.5812 0 147500 -1991.5812 -1991.5812 -0.0045936617 -0.017450133 -0.011802705 0.015471853 -1991.5812 0 147502 -1991.5812 -1991.5812 0.013540647 0.038069906 0.0098254277 -0.0072733911 -1991.5812 0 Loop time of 1.59703 on 1 procs for 680 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 = -1991.49421718 -1991.5811721 -1991.5811721 Force two-norm initial, final = 17.819 3.54482e-05 Force max component initial, final = 16.9691 2.7478e-05 Final line search alpha, max atom move = 1 2.7478e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1113 | 1.1113 | 1.1113 | 0.0 | 69.59 Neigh | 0.25021 | 0.25021 | 0.25021 | 0.0 | 15.67 Comm | 0.078626 | 0.078626 | 0.078626 | 0.0 | 4.92 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.05 Other | | 0.1559 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 188 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147502 -1990.7759 -1990.7759 6001.0223 -1439.9005 133.23391 19309.733 -1990.7759 0 147600 -1990.8345 -1990.8345 43.27434 537.68844 -5.7147039 -402.15072 -1990.8345 0 147700 -1990.8352 -1990.8352 -11.806006 -14.772157 22.430417 -43.076279 -1990.8352 0 147800 -1990.8352 -1990.8352 24.474915 -57.265601 128.41113 2.2792175 -1990.8352 0 147900 -1990.8352 -1990.8352 -17.564757 -27.618547 -15.534905 -9.540818 -1990.8352 0 148000 -1990.8352 -1990.8352 -0.50222421 0.18708889 -0.86560446 -0.82815707 -1990.8352 0 148100 -1990.8352 -1990.8352 0.0011077719 0.0015023147 0.00084063283 0.00098036819 -1990.8352 0 148200 -1990.8352 -1990.8352 -1.1798635e-05 -0.00012667245 3.0820535e-05 6.045601e-05 -1990.8352 0 148226 -1990.8352 -1990.8352 4.9370213e-07 -4.4436153e-06 8.2781439e-06 -2.3534222e-06 -1990.8352 0 Loop time of 1.54616 on 1 procs for 724 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 = -1990.77586685 -1990.83521179 -1990.83521179 Force two-norm initial, final = 14.6363 7.20043e-09 Force max component initial, final = 13.9366 5.9766e-09 Final line search alpha, max atom move = 1 5.9766e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1112 | 1.1112 | 1.1112 | 0.0 | 71.87 Neigh | 0.22745 | 0.22745 | 0.22745 | 0.0 | 14.71 Comm | 0.057973 | 0.057973 | 0.057973 | 0.0 | 3.75 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.05 Other | | 0.1485 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62474 ave 62474 max 62474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62474 Ave neighs/atom = 538.569 Neighbor list builds = 180 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148226 -1990.2102 -1990.2102 4671.9383 -1264.0441 65.203908 15214.655 -1990.2102 0 148300 -1990.247 -1990.247 246.61194 534.61411 -5.5470446 210.76876 -1990.247 0 148400 -1990.2476 -1990.2476 16.368637 22.243522 12.412095 14.450295 -1990.2476 0 148500 -1990.2476 -1990.2476 -15.620578 -4.6243948 -22.084729 -20.152609 -1990.2476 0 148600 -1990.2476 -1990.2476 -6.4904966 -15.890937 -1.6005929 -1.9799598 -1990.2476 0 148700 -1990.2476 -1990.2476 0.64935215 -0.089400699 0.26138105 1.7760761 -1990.2476 0 148800 -1990.2476 -1990.2476 0.12605678 0.001894158 0.094896687 0.2813795 -1990.2476 0 148900 -1990.2476 -1990.2476 -0.042053769 -0.025655468 -0.081796255 -0.018709582 -1990.2476 0 149000 -1990.2476 -1990.2476 0.00011532525 0.00051913101 0.00032796807 -0.00050112333 -1990.2476 0 149100 -1990.2476 -1990.2476 -2.6427718e-05 -1.8753271e-05 -6.9695517e-05 9.1656336e-06 -1990.2476 0 149200 -1990.2476 -1990.2476 1.1431819e-07 3.3785837e-07 -7.3279571e-08 7.8375764e-08 -1990.2476 0 149214 -1990.2476 -1990.2476 5.1854089e-08 1.9541103e-07 9.6691136e-08 -1.365399e-07 -1990.2476 0 Loop time of 1.95631 on 1 procs for 988 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 = -1990.21022551 -1990.24763329 -1990.24763329 Force two-norm initial, final = 11.5363 1.97584e-10 Force max component initial, final = 10.985 1.41131e-10 Final line search alpha, max atom move = 1 1.41131e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4834 | 1.4834 | 1.4834 | 0.0 | 75.83 Neigh | 0.21163 | 0.21163 | 0.21163 | 0.0 | 10.82 Comm | 0.071248 | 0.071248 | 0.071248 | 0.0 | 3.64 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.06 Other | | 0.1886 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 182 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 : 149214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149214 -1989.7895 -1989.7895 3435.6271 -1034.4002 92.73885 11248.543 -1989.7895 0 149300 -1989.8102 -1989.8102 -6.437858 -295.57133 411.95893 -135.70118 -1989.8102 0 149400 -1989.8104 -1989.8104 14.039654 33.593333 12.036523 -3.5108951 -1989.8104 0 149500 -1989.8104 -1989.8104 22.735697 52.67174 34.928508 -19.393158 -1989.8104 0 149600 -1989.8104 -1989.8104 -0.9991766 -1.6726852 -0.50262067 -0.82222395 -1989.8104 0 149680 -1989.8104 -1989.8104 -0.072556268 -0.073428247 0.13960183 -0.28384239 -1989.8104 0 Loop time of 1.05897 on 1 procs for 466 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 = -1989.78953453 -1989.81043581 -1989.81043581 Force two-norm initial, final = 8.53615 0.000327129 Force max component initial, final = 8.1238 0.000204994 Final line search alpha, max atom move = 1 0.000204994 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70399 | 0.70399 | 0.70399 | 0.0 | 66.48 Neigh | 0.22335 | 0.22335 | 0.22335 | 0.0 | 21.09 Comm | 0.042233 | 0.042233 | 0.042233 | 0.0 | 3.99 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.05 Other | | 0.08875 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62442 ave 62442 max 62442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62442 Ave neighs/atom = 538.293 Neighbor list builds = 172 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149680 -1989.5077 -1989.5077 2285.0467 -712.18931 23.712672 7543.6167 -1989.5077 0 149700 -1989.5161 -1989.5161 -748.80934 -856.35072 -649.25765 -740.81965 -1989.5161 0 149800 -1989.5172 -1989.5172 105.74717 155.9738 164.86666 -3.5989538 -1989.5172 0 149900 -1989.5172 -1989.5172 0.67789835 -3.2213366 3.7826051 1.4724265 -1989.5172 0 150000 -1989.5172 -1989.5172 -0.48839472 -0.74939842 0.54156448 -1.2573502 -1989.5172 0 150100 -1989.5172 -1989.5172 -0.0049176686 -0.042336223 -0.48143676 0.50901998 -1989.5172 0 150149 -1989.5172 -1989.5172 0.0128869 0.051922781 0.02313857 -0.036400652 -1989.5172 0 Loop time of 0.996054 on 1 procs for 469 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 = -1989.50767188 -1989.51719523 -1989.51719523 Force two-norm initial, final = 5.722 5.21722e-05 Force max component initial, final = 5.44925 3.75133e-05 Final line search alpha, max atom move = 1 3.75133e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70872 | 0.70872 | 0.70872 | 0.0 | 71.15 Neigh | 0.15726 | 0.15726 | 0.15726 | 0.0 | 15.79 Comm | 0.040485 | 0.040485 | 0.040485 | 0.0 | 4.06 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.06 Other | | 0.08891 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62450 ave 62450 max 62450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62450 Ave neighs/atom = 538.362 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150149 -1989.3614 -1989.3614 1184.7215 -304.06475 14.883888 3843.3455 -1989.3614 0 150200 -1989.3639 -1989.3639 31.330174 -43.577688 -23.54646 161.11467 -1989.3639 0 150300 -1989.364 -1989.364 -30.486361 -20.526942 -24.346667 -46.585474 -1989.364 0 150400 -1989.364 -1989.364 -3.6585059 -5.2171009 -2.5671947 -3.1912221 -1989.364 0 150476 -1989.364 -1989.364 0.24773042 0.21664386 0.41645638 0.11009101 -1989.364 0 Loop time of 0.674855 on 1 procs for 327 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 = -1989.36140958 -1989.36398536 -1989.36398536 Force two-norm initial, final = 2.91635 0.000610413 Force max component initial, final = 2.77672 0.0003009 Final line search alpha, max atom move = 1 0.0003009 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46321 | 0.46321 | 0.46321 | 0.0 | 68.64 Neigh | 0.1215 | 0.1215 | 0.1215 | 0.0 | 18.00 Comm | 0.027134 | 0.027134 | 0.027134 | 0.0 | 4.02 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.11 Other | | 0.06219 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62386 ave 62386 max 62386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62386 Ave neighs/atom = 537.81 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150476 -1989.3482 -1989.3482 193.76071 57.464484 42.246628 481.57101 -1989.3482 0 150500 -1989.3482 -1989.3482 -9.2096336 3.8324811 9.1680447 -40.629427 -1989.3482 0 150600 -1989.3482 -1989.3482 -0.20948448 -0.00093140858 3.257388 -3.88491 -1989.3482 0 150633 -1989.3482 -1989.3482 0.21863597 -0.19386586 1.342208 -0.49243419 -1989.3482 0 Loop time of 0.314151 on 1 procs for 157 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 = -1989.34816516 -1989.34819965 -1989.34819965 Force two-norm initial, final = 0.363973 0.00121235 Force max component initial, final = 0.34795 0.000969797 Final line search alpha, max atom move = 1 0.000969797 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2281 | 0.2281 | 0.2281 | 0.0 | 72.61 Neigh | 0.04462 | 0.04462 | 0.04462 | 0.0 | 14.20 Comm | 0.012725 | 0.012725 | 0.012725 | 0.0 | 4.05 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.05 Other | | 0.02849 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62405 ave 62405 max 62405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62405 Ave neighs/atom = 537.974 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 : 150633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150633 -1989.4669 -1989.4669 -832.72653 307.80164 35.058415 -2841.0396 -1989.4669 0 150700 -1989.4684 -1989.4684 -176.83075 -102.98465 -367.814 -59.693593 -1989.4684 0 150800 -1989.4685 -1989.4685 25.221231 23.420596 9.3199196 42.923177 -1989.4685 0 150900 -1989.4685 -1989.4685 -3.56303 0.92585777 -10.816852 -0.79809595 -1989.4685 0 151000 -1989.4685 -1989.4685 -0.36441071 -1.5417176 0.39805718 0.050428304 -1989.4685 0 151100 -1989.4685 -1989.4685 0.0062488671 0.021989167 0.032908024 -0.03615059 -1989.4685 0 151200 -1989.4685 -1989.4685 0.016830753 0.0012058137 0.014239867 0.035046579 -1989.4685 0 151300 -1989.4685 -1989.4685 -0.0016425005 -0.0027438845 -0.0019959595 -0.00018765757 -1989.4685 0 151400 -1989.4685 -1989.4685 1.1113401e-05 6.6096373e-06 1.7789919e-05 8.9406451e-06 -1989.4685 0 151493 -1989.4685 -1989.4685 -3.1569779e-09 -5.1266967e-08 -4.827533e-08 9.0071364e-08 -1989.4685 0 Loop time of 1.56627 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 = -1989.46694261 -1989.46845931 -1989.46845931 Force two-norm initial, final = 2.16608 1.22643e-10 Force max component initial, final = 2.05276 6.508e-11 Final line search alpha, max atom move = 1 6.508e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2384 | 1.2384 | 1.2384 | 0.0 | 79.07 Neigh | 0.1111 | 0.1111 | 0.1111 | 0.0 | 7.09 Comm | 0.057468 | 0.057468 | 0.057468 | 0.0 | 3.67 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.06 Other | | 0.1581 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62397 ave 62397 max 62397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62397 Ave neighs/atom = 537.905 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 : 151493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151493 -1989.72 -1989.72 -1954.1238 550.497 -65.090843 -6347.7776 -1989.72 0 151500 -1989.7248 -1989.7248 45.574504 244.84324 -471.52596 363.40623 -1989.7248 0 151600 -1989.7272 -1989.7272 -176.54843 -136.04699 -587.02365 193.42535 -1989.7272 0 151700 -1989.7272 -1989.7272 -12.157681 6.6436025 -12.513095 -30.603551 -1989.7272 0 151800 -1989.7272 -1989.7272 -10.735727 -3.4512735 -9.2240341 -19.531872 -1989.7272 0 151900 -1989.7272 -1989.7272 -0.46209822 -0.19150409 0.017601798 -1.2123924 -1989.7272 0 152000 -1989.7272 -1989.7272 -0.0444135 -0.049621561 0.039932581 -0.12355152 -1989.7272 0 152100 -1989.7272 -1989.7272 0.030303451 0.098305489 0.012138779 -0.019533915 -1989.7272 0 152200 -1989.7272 -1989.7272 -0.0012077734 -0.007119255 0.0056560519 -0.002160117 -1989.7272 0 152300 -1989.7272 -1989.7272 -1.1074314e-05 -6.7785253e-05 4.60356e-05 -1.1473289e-05 -1989.7272 0 152400 -1989.7272 -1989.7272 2.1701413e-08 2.9111926e-08 5.4232896e-08 -1.8240583e-08 -1989.7272 0 152401 -1989.7272 -1989.7272 -6.7871261e-08 -8.5246479e-08 -2.5732358e-08 -9.2634946e-08 -1989.7272 0 Loop time of 1.7222 on 1 procs for 908 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.72001075 -1989.72719865 -1989.72719865 Force two-norm initial, final = 4.81003 9.90357e-11 Force max component initial, final = 4.58625 6.69282e-11 Final line search alpha, max atom move = 1 6.69282e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2926 | 1.2926 | 1.2926 | 0.0 | 75.05 Neigh | 0.19136 | 0.19136 | 0.19136 | 0.0 | 11.11 Comm | 0.066603 | 0.066603 | 0.066603 | 0.0 | 3.87 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.02 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.06 Other | | 0.1703 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62437 ave 62437 max 62437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62437 Ave neighs/atom = 538.25 Neighbor list builds = 160 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152401 -1990.1114 -1990.1114 -3045.0084 694.98512 -160.99218 -9669.0181 -1990.1114 0 152500 -1990.1282 -1990.1282 -112.60572 30.685285 45.914712 -414.41714 -1990.1282 0 152600 -1990.1283 -1990.1283 -25.772197 -14.249611 -54.364066 -8.7029149 -1990.1283 0 152700 -1990.1283 -1990.1283 -2.7174939 -5.6512838 -11.025331 8.5241332 -1990.1283 0 152800 -1990.1283 -1990.1283 1.3044957 -1.0886229 4.0288251 0.97328502 -1990.1283 0 152900 -1990.1283 -1990.1283 0.13160139 0.21170949 -0.29608881 0.47918348 -1990.1283 0 152915 -1990.1283 -1990.1283 0.11981625 0.20103928 -0.45035142 0.60876088 -1990.1283 0 Loop time of 1.06457 on 1 procs for 514 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 = -1990.11136446 -1990.12833022 -1990.12833022 Force two-norm initial, final = 7.31909 0.000692462 Force max component initial, final = 6.98491 0.000439766 Final line search alpha, max atom move = 1 0.000439766 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73632 | 0.73632 | 0.73632 | 0.0 | 69.17 Neigh | 0.19204 | 0.19204 | 0.19204 | 0.0 | 18.04 Comm | 0.042677 | 0.042677 | 0.042677 | 0.0 | 4.01 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.06 Other | | 0.09281 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62485 ave 62485 max 62485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62485 Ave neighs/atom = 538.664 Neighbor list builds = 168 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152915 -1990.6472 -1990.6472 -3890.7339 1112.4806 -40.459247 -12744.223 -1990.6472 0 153000 -1990.6773 -1990.6773 -20.897139 9.4991288 -50.995465 -21.195082 -1990.6773 0 153100 -1990.6777 -1990.6777 -8.564957 1.9660022 -7.8533693 -19.807504 -1990.6777 0 153200 -1990.6777 -1990.6777 2.0411675 7.533079 10.984243 -12.39382 -1990.6777 0 153300 -1990.6777 -1990.6777 0.11736803 0.53590094 -0.084073897 -0.099722968 -1990.6777 0 153400 -1990.6777 -1990.6777 -0.0020248236 0.0010552954 -0.0012304538 -0.0058993124 -1990.6777 0 153500 -1990.6777 -1990.6777 -9.0991508e-06 8.6792727e-05 -5.5451721e-05 -5.8638459e-05 -1990.6777 0 153600 -1990.6777 -1990.6777 -1.3438389e-07 -4.8070092e-07 7.2320158e-08 5.2290951e-09 -1990.6777 0 153621 -1990.6777 -1990.6777 -4.7864413e-09 -6.6919967e-08 2.9880817e-08 2.2679826e-08 -1990.6777 0 Loop time of 1.3577 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.64719208 -1990.67774705 -1990.67774705 Force two-norm initial, final = 9.66772 7.41528e-11 Force max component initial, final = 9.20454 4.83189e-11 Final line search alpha, max atom move = 1 4.83189e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97746 | 0.97746 | 0.97746 | 0.0 | 71.99 Neigh | 0.19694 | 0.19694 | 0.19694 | 0.0 | 14.51 Comm | 0.054279 | 0.054279 | 0.054279 | 0.0 | 4.00 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.06 Other | | 0.128 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 176 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153621 -1991.3347 -1991.3347 -5078.1747 1092.1383 -223.75913 -16102.903 -1991.3347 0 153700 -1991.3829 -1991.3829 -113.62187 -53.242946 -65.574465 -222.04821 -1991.3829 0 153800 -1991.3838 -1991.3838 -35.559078 -20.108985 -65.285575 -21.282673 -1991.3838 0 153900 -1991.3838 -1991.3838 0.38366622 -12.319076 7.7300783 5.739996 -1991.3838 0 154000 -1991.3838 -1991.3838 -0.70177066 -0.16601651 -3.6854924 1.7461969 -1991.3838 0 154100 -1991.3838 -1991.3838 -0.44914095 1.8427937 -0.93814229 -2.2520742 -1991.3838 0 154200 -1991.3838 -1991.3838 0.54243105 0.61112171 0.49651221 0.51965922 -1991.3838 0 154300 -1991.3838 -1991.3838 0.10639544 0.14246928 0.0011054987 0.17561155 -1991.3838 0 154400 -1991.3838 -1991.3838 -0.015037564 -0.017345093 0.008181276 -0.035948874 -1991.3838 0 154500 -1991.3838 -1991.3838 -0.001853493 -0.0042704221 -0.0019402472 0.00065019044 -1991.3838 0 154600 -1991.3838 -1991.3838 -0.00023398808 -7.9070214e-05 -0.00013021548 -0.00049267855 -1991.3838 0 154700 -1991.3838 -1991.3838 6.9736925e-06 3.1275174e-05 1.3630116e-05 -2.3984213e-05 -1991.3838 0 154800 -1991.3838 -1991.3838 -5.8086017e-07 -2.1477502e-07 -5.0211106e-07 -1.0256944e-06 -1991.3838 0 154820 -1991.3838 -1991.3838 6.4309029e-08 3.0710524e-08 3.0570159e-08 1.316464e-07 -1991.3838 0 Loop time of 2.65278 on 1 procs for 1199 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 = -1991.33467035 -1991.38381027 -1991.38381027 Force two-norm initial, final = 12.1927 1.22108e-10 Force max component initial, final = 11.6272 9.50557e-11 Final line search alpha, max atom move = 1 9.50557e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0754 | 2.0754 | 2.0754 | 0.0 | 78.24 Neigh | 0.21609 | 0.21609 | 0.21609 | 0.0 | 8.15 Comm | 0.11111 | 0.11111 | 0.11111 | 0.0 | 4.19 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.0013483 | 0.0013483 | 0.0013483 | 0.0 | 0.05 Other | | 0.2485 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62517 ave 62517 max 62517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62517 Ave neighs/atom = 538.94 Neighbor list builds = 186 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154820 -1992.1827 -1992.1827 -6070.5598 1128.5963 -128.008 -19212.268 -1992.1827 0 154900 -1992.2537 -1992.2537 -155.30661 129.56367 -346.70887 -248.77462 -1992.2537 0 155000 -1992.2543 -1992.2543 -3.6080091 -14.352722 -15.749946 19.278641 -1992.2543 0 155100 -1992.2544 -1992.2544 -4.0579104 -3.8382384 -4.2397855 -4.0957073 -1992.2544 0 155200 -1992.2544 -1992.2544 0.92552091 1.8644075 0.95594907 -0.043793811 -1992.2544 0 155300 -1992.2544 -1992.2544 1.2154908 0.57537501 1.2386066 1.8324908 -1992.2544 0 155400 -1992.2544 -1992.2544 -0.75559715 -0.91587495 -0.22595933 -1.1249572 -1992.2544 0 155500 -1992.2544 -1992.2544 -0.76855326 0.064312858 -0.028257737 -2.3417149 -1992.2544 0 155600 -1992.2544 -1992.2544 -0.15359231 -0.22055023 0.096458596 -0.3366853 -1992.2544 0 155700 -1992.2544 -1992.2544 -0.031571262 0.011824316 -0.053193947 -0.053344155 -1992.2544 0 155800 -1992.2544 -1992.2544 -0.0014548085 -0.0012421222 -0.00086790109 -0.0022544022 -1992.2544 0 155900 -1992.2544 -1992.2544 -0.00031682618 -0.0004020157 -0.00042541283 -0.00012305002 -1992.2544 0 156000 -1992.2544 -1992.2544 1.3376318e-06 1.6789834e-06 1.5861513e-06 7.477607e-07 -1992.2544 0 156021 -1992.2544 -1992.2544 1.0785681e-07 5.6345814e-07 4.6906704e-07 -7.0895477e-07 -1992.2544 0 Loop time of 3.27015 on 1 procs for 1201 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 = -1992.18267896 -1992.2543568 -1992.2543568 Force two-norm initial, final = 14.5459 8.04261e-10 Force max component initial, final = 13.8676 5.11728e-10 Final line search alpha, max atom move = 1 5.11728e-10 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4005 | 2.4005 | 2.4005 | 0.0 | 73.41 Neigh | 0.4418 | 0.4418 | 0.4418 | 0.0 | 13.51 Comm | 0.13902 | 0.13902 | 0.13902 | 0.0 | 4.25 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.01 Modify | 0.0012674 | 0.0012674 | 0.0012674 | 0.0 | 0.04 Other | | 0.2873 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62565 ave 62565 max 62565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62565 Ave neighs/atom = 539.353 Neighbor list builds = 210 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156021 -1993.1989 -1993.1989 -6993.5933 1119.3403 49.330071 -22149.45 -1993.1989 0 156100 -1993.2947 -1993.2947 97.213546 785.14849 -1253.3217 759.8138 -1993.2947 0 156200 -1993.2971 -1993.2971 -50.768856 -41.378897 -41.210906 -69.716766 -1993.2971 0 156300 -1993.2971 -1993.2971 6.2766683 25.732957 -17.201578 10.298625 -1993.2971 0 156400 -1993.2971 -1993.2971 -13.947691 -17.802758 -15.532519 -8.5077961 -1993.2971 0 156500 -1993.2971 -1993.2971 0.53133114 0.60122694 0.59424403 0.39852245 -1993.2971 0 156600 -1993.2971 -1993.2971 0.037203635 -0.20094864 0.023156954 0.28940259 -1993.2971 0 156700 -1993.2971 -1993.2971 0.077852295 0.27730014 0.20554735 -0.2492906 -1993.2971 0 156735 -1993.2971 -1993.2971 -0.17622242 -0.20759069 -0.48249024 0.16141368 -1993.2971 0 Loop time of 1.43074 on 1 procs for 714 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 = -1993.19891682 -1993.2971469 -1993.2971469 Force two-norm initial, final = 16.776 0.000403799 Force max component initial, final = 15.981 0.000347973 Final line search alpha, max atom move = 1 0.000347973 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0253 | 1.0253 | 1.0253 | 0.0 | 71.66 Neigh | 0.23027 | 0.23027 | 0.23027 | 0.0 | 16.09 Comm | 0.051041 | 0.051041 | 0.051041 | 0.0 | 3.57 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.05 Other | | 0.1233 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62565 ave 62565 max 62565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62565 Ave neighs/atom = 539.353 Neighbor list builds = 205 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156735 -1994.3888 -1994.3888 -8002.8239 841.01052 112.83266 -24962.315 -1994.3888 0 156800 -1994.5141 -1994.5141 -253.50809 -681.55295 -181.88009 102.90876 -1994.5141 0 156900 -1994.517 -1994.517 -73.249157 -129.95492 -94.229953 4.4374015 -1994.517 0 157000 -1994.517 -1994.517 -2.8442768 -15.580265 -101.36861 108.41605 -1994.517 0 157100 -1994.517 -1994.517 2.1145673 8.3446573 5.0226644 -7.0236197 -1994.517 0 157200 -1994.517 -1994.517 -0.31024183 0.69928932 -0.72365208 -0.90636271 -1994.517 0 157300 -1994.517 -1994.517 -0.064221848 -0.35273235 0.12724148 0.032825321 -1994.517 0 157394 -1994.517 -1994.517 -0.03986846 -0.079273729 -0.048330832 0.0079991803 -1994.517 0 Loop time of 1.48451 on 1 procs for 659 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.38878125 -1994.51704015 -1994.51704015 Force two-norm initial, final = 18.9077 7.49733e-05 Force max component initial, final = 18.0019 5.71342e-05 Final line search alpha, max atom move = 1 5.71342e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0899 | 1.0899 | 1.0899 | 0.0 | 73.42 Neigh | 0.21162 | 0.21162 | 0.21162 | 0.0 | 14.26 Comm | 0.073224 | 0.073224 | 0.073224 | 0.0 | 4.93 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.05 Other | | 0.1089 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 186 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157394 -1995.751 -1995.751 -9095.2043 236.44218 89.112277 -27611.167 -1995.751 0 157400 -1995.8563 -1995.8563 -8046.2283 -8527.8708 -10569.717 -5041.0974 -1995.8563 0 157500 -1995.9088 -1995.9088 -94.605601 -201.30097 -929.32229 846.80645 -1995.9088 0 157600 -1995.9096 -1995.9096 -137.22642 -156.13006 -140.17205 -115.37716 -1995.9096 0 157700 -1995.9097 -1995.9097 -84.495201 -136.89943 -133.47753 16.891353 -1995.9097 0 157800 -1995.9097 -1995.9097 -1.3416668 0.20034498 -3.932854 -0.2924912 -1995.9097 0 157900 -1995.9097 -1995.9097 3.0600891 0.37565714 4.6690175 4.1355927 -1995.9097 0 158000 -1995.9097 -1995.9097 0.26310708 0.28813473 0.6157234 -0.11453689 -1995.9097 0 158100 -1995.9097 -1995.9097 0.019750769 0.030485574 0.0085134148 0.020253318 -1995.9097 0 158200 -1995.9097 -1995.9097 -0.0013294527 -0.0055700874 0.0024276592 -0.00084593007 -1995.9097 0 158300 -1995.9097 -1995.9097 -7.143322e-06 -1.8703079e-05 1.5747734e-05 -1.8474622e-05 -1995.9097 0 158346 -1995.9097 -1995.9097 -4.0873859e-07 -3.5240588e-06 5.4411679e-07 1.7537262e-06 -1995.9097 0 Loop time of 3.06948 on 1 procs for 952 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 = -1995.75095889 -1995.90968285 -1995.90968285 Force two-norm initial, final = 20.9091 2.99698e-09 Force max component initial, final = 19.9015 2.53833e-09 Final line search alpha, max atom move = 1 2.53833e-09 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3669 | 2.3669 | 2.3669 | 0.0 | 77.11 Neigh | 0.36415 | 0.36415 | 0.36415 | 0.0 | 11.86 Comm | 0.084576 | 0.084576 | 0.084576 | 0.0 | 2.76 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.01 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.04 Other | | 0.2525 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 212 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158346 -1997.2647 -1997.2647 -9805.9442 -414.43606 398.70729 -29402.104 -1997.2647 0 158400 -1997.4439 -1997.4439 -283.77231 -1.3759259 -374.74827 -475.19273 -1997.4439 0 158500 -1997.4493 -1997.4493 -142.83708 -350.02087 -78.076128 -0.41425289 -1997.4493 0 158600 -1997.4493 -1997.4493 30.74839 70.188447 -1.9596472 24.01637 -1997.4493 0 158700 -1997.4493 -1997.4493 -3.6639209 -1.7176907 2.4548582 -11.72893 -1997.4493 0 158800 -1997.4493 -1997.4493 -8.1584658 -14.171863 5.6040944 -15.907629 -1997.4493 0 158900 -1997.4493 -1997.4493 0.44661148 0.45120791 3.3143209 -2.4256943 -1997.4493 0 159000 -1997.4493 -1997.4493 -0.3979093 -0.66924409 -0.36965371 -0.15483008 -1997.4493 0 159100 -1997.4493 -1997.4493 0.059413382 0.037697028 0.061711208 0.07883191 -1997.4493 0 159200 -1997.4493 -1997.4493 -0.0043079512 -0.01206744 -0.0063296764 0.0054732626 -1997.4493 0 159300 -1997.4493 -1997.4493 0.00094759232 0.00059396848 0.0011565496 0.0010922589 -1997.4493 0 159400 -1997.4493 -1997.4493 0.002149252 0.0016314159 0.0031651766 0.0016511634 -1997.4493 0 159500 -1997.4493 -1997.4493 3.4232835e-07 3.2140939e-07 1.9005561e-07 5.1552004e-07 -1997.4493 0 159505 -1997.4493 -1997.4493 -5.5490748e-07 -1.9991954e-06 1.6206116e-06 -1.2861387e-06 -1997.4493 0 Loop time of 2.79367 on 1 procs for 1159 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.26470762 -1997.44934951 -1997.44934951 Force two-norm initial, final = 22.29 2.10169e-09 Force max component initial, final = 21.1799 1.43908e-09 Final line search alpha, max atom move = 1 1.43908e-09 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.928 | 1.928 | 1.928 | 0.0 | 69.01 Neigh | 0.46971 | 0.46971 | 0.46971 | 0.0 | 16.81 Comm | 0.11126 | 0.11126 | 0.11126 | 0.0 | 3.98 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.01 Modify | 0.0012703 | 0.0012703 | 0.0012703 | 0.0 | 0.05 Other | | 0.2831 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 238 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159505 -1998.883 -1998.883 -10344.12 -1495.1343 760.20576 -30297.432 -1998.883 0 159600 -1999.0812 -1999.0812 -808.06091 208.26218 -1135.3866 -1497.0583 -1999.0812 0 159700 -1999.0818 -1999.0818 21.123772 91.034336 28.663162 -56.326183 -1999.0818 0 159800 -1999.0819 -1999.0819 25.397659 13.381954 -193.79927 256.61029 -1999.0819 0 159900 -1999.0819 -1999.0819 -4.9020506 -23.436864 5.4309362 3.2997764 -1999.0819 0 160000 -1999.0819 -1999.0819 0.0013117913 0.0013749994 0.004770286 -0.0022099116 -1999.0819 0 160100 -1999.0819 -1999.0819 -5.9932134e-05 0.00011815362 -7.0086625e-05 -0.00022786339 -1999.0819 0 160200 -1999.0819 -1999.0819 7.9477829e-06 -6.6599074e-06 2.6268054e-05 4.2352017e-06 -1999.0819 0 160299 -1999.0819 -1999.0819 2.9913797e-07 3.0584067e-07 6.1461506e-07 -2.3041819e-08 -1999.0819 0 Loop time of 1.40445 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.8830216 -1999.08187764 -1999.08187764 Force two-norm initial, final = 23.0079 5.19743e-10 Force max component initial, final = 21.8114 4.42211e-10 Final line search alpha, max atom move = 1 4.42211e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0191 | 1.0191 | 1.0191 | 0.0 | 72.56 Neigh | 0.20095 | 0.20095 | 0.20095 | 0.0 | 14.31 Comm | 0.0564 | 0.0564 | 0.0564 | 0.0 | 4.02 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.06 Other | | 0.127 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 195 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160299 -2000.5118 -2000.5118 -10075.677 -2722.588 1582.189 -29086.632 -2000.5118 0 160300 -2000.5198 -2000.5198 4975.107 6172.1953 7475.1877 1277.938 -2000.5198 0 160400 -2000.6979 -2000.6979 -189.17193 -129.99704 -1443.8664 1006.3477 -2000.6979 0 160500 -2000.6997 -2000.6997 -51.514172 -105.90784 -18.419225 -30.215456 -2000.6997 0 160600 -2000.6997 -2000.6997 10.473835 11.853335 -34.227175 53.795346 -2000.6997 0 160700 -2000.6997 -2000.6997 -25.168185 -17.637894 -27.970969 -29.895692 -2000.6997 0 160800 -2000.6997 -2000.6997 0.23621531 0.4764677 -0.034882005 0.26706024 -2000.6997 0 160900 -2000.6997 -2000.6997 0.039719153 -0.0073878362 0.051506181 0.075039115 -2000.6997 0 161000 -2000.6997 -2000.6997 0.010246299 0.021058866 0.0082021087 0.0014779234 -2000.6997 0 161100 -2000.6997 -2000.6997 -1.5773865e-06 -0.00028337183 0.00012318688 0.00015545278 -2000.6997 0 161200 -2000.6997 -2000.6997 2.9165917e-08 -3.4357042e-08 1.0482796e-08 1.11372e-07 -2000.6997 0 161209 -2000.6997 -2000.6997 -1.1046897e-07 2.0253593e-08 3.6598422e-09 -3.5532036e-07 -2000.6997 0 Loop time of 2.06522 on 1 procs for 910 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 = -2000.511823 -2000.69972406 -2000.69972406 Force two-norm initial, final = 22.212 2.57154e-10 Force max component initial, final = 20.9267 2.55666e-10 Final line search alpha, max atom move = 1 2.55666e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4685 | 1.4685 | 1.4685 | 0.0 | 71.10 Neigh | 0.32069 | 0.32069 | 0.32069 | 0.0 | 15.53 Comm | 0.084477 | 0.084477 | 0.084477 | 0.0 | 4.09 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.05 Other | | 0.1903 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 223 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161209 -2001.9964 -2001.9964 -9193.0258 -4299.4574 2579.0461 -25858.666 -2001.9964 0 161300 -2002.1415 -2002.1415 -1094.1232 -2294.7665 -736.62377 -250.97929 -2002.1415 0 161400 -2002.1436 -2002.1436 -18.856464 -0.73866457 -17.971849 -37.858878 -2002.1436 0 161500 -2002.1436 -2002.1436 67.353324 64.876969 87.555203 49.627799 -2002.1436 0 161600 -2002.1437 -2002.1437 -0.61766451 2.7435673 -2.7929819 -1.8035789 -2002.1437 0 161700 -2002.1437 -2002.1437 -0.10245092 -1.5964568 -1.0820983 2.3712024 -2002.1437 0 161800 -2002.1437 -2002.1437 -1.3001386 -3.6541886 1.4897111 -1.7359382 -2002.1437 0 161900 -2002.1437 -2002.1437 0.043226865 -0.0064666173 0.26510335 -0.12895614 -2002.1437 0 162000 -2002.1437 -2002.1437 0.009595594 0.015195263 0.0063534356 0.0072380836 -2002.1437 0 162100 -2002.1437 -2002.1437 -0.00023351749 -0.00012659964 -0.00038276278 -0.00019119005 -2002.1437 0 162181 -2002.1437 -2002.1437 1.1354967e-05 1.6457131e-05 7.3719131e-06 1.0235857e-05 -2002.1437 0 Loop time of 1.99735 on 1 procs for 972 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 = -2001.99636502 -2002.14365386 -2002.14365386 Force two-norm initial, final = 19.9733 1.82267e-08 Force max component initial, final = 18.5936 1.1827e-08 Final line search alpha, max atom move = 1 1.1827e-08 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4494 | 1.4494 | 1.4494 | 0.0 | 72.57 Neigh | 0.31705 | 0.31705 | 0.31705 | 0.0 | 15.87 Comm | 0.070347 | 0.070347 | 0.070347 | 0.0 | 3.52 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.05 Other | | 0.1592 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 234 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162181 -2003.1395 -2003.1395 -6955.5593 -5776.8247 4062.8652 -19152.719 -2003.1395 0 162200 -2003.2091 -2003.2091 -436.30481 2430.4826 -2483.4345 -1255.9626 -2003.2091 0 162300 -2003.2208 -2003.2208 444.82434 393.70137 1564.0435 -623.27187 -2003.2208 0 162400 -2003.221 -2003.221 10.14222 5.4261902 14.826443 10.174027 -2003.221 0 162500 -2003.221 -2003.221 -0.41790659 -12.735342 5.8233456 5.6582764 -2003.221 0 162600 -2003.221 -2003.221 -0.20937028 -0.54564513 -0.023680029 -0.058785693 -2003.221 0 162700 -2003.221 -2003.221 0.040878859 0.0067632534 0.064520989 0.051352335 -2003.221 0 162800 -2003.221 -2003.221 0.011576773 0.031478911 -0.068819516 0.072070926 -2003.221 0 162900 -2003.221 -2003.221 -0.0012311454 -0.0013708969 -0.00080883285 -0.0015137065 -2003.221 0 163000 -2003.221 -2003.221 0.00015358896 0.00013593295 0.00035392434 -2.9090408e-05 -2003.221 0 163100 -2003.221 -2003.221 -6.0980937e-07 -1.9966721e-06 1.2222014e-06 -1.0549574e-06 -2003.221 0 163117 -2003.221 -2003.221 -4.2109782e-09 1.4403468e-07 -2.0713357e-07 5.0465951e-08 -2003.221 0 Loop time of 1.8155 on 1 procs for 936 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 = -2003.13947362 -2003.22102384 -2003.22102384 Force two-norm initial, final = 15.4369 2.23782e-10 Force max component initial, final = 13.7649 1.48789e-10 Final line search alpha, max atom move = 1 1.48789e-10 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3981 | 1.3981 | 1.3981 | 0.0 | 77.01 Neigh | 0.18289 | 0.18289 | 0.18289 | 0.0 | 10.07 Comm | 0.064686 | 0.064686 | 0.064686 | 0.0 | 3.56 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.06 Other | | 0.1685 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 171 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163117 -2003.7624 -2003.7624 -4028.7581 -7118.6239 5440.6898 -10408.34 -2003.7624 0 163200 -2003.7853 -2003.7853 -408.00934 -377.06428 -126.78323 -720.18052 -2003.7853 0 163300 -2003.7857 -2003.7857 -33.964513 -5.6264125 -39.426549 -56.840576 -2003.7857 0 163400 -2003.7857 -2003.7857 -2.4358122 -10.297549 -16.40812 19.398232 -2003.7857 0 163500 -2003.7857 -2003.7857 0.74094802 -3.7262359 8.373211 -2.4241311 -2003.7857 0 163600 -2003.7857 -2003.7857 -0.003024724 -0.063357527 -0.015539067 0.069822422 -2003.7857 0 163700 -2003.7857 -2003.7857 -0.0036710698 -0.021312291 -0.0047060818 0.015005164 -2003.7857 0 163800 -2003.7857 -2003.7857 -3.0831755e-06 -2.0560665e-07 5.2403431e-07 -9.5679541e-06 -2003.7857 0 163900 -2003.7857 -2003.7857 -2.1469884e-07 -1.9015592e-07 -1.5209545e-07 -3.0184516e-07 -2003.7857 0 163991 -2003.7857 -2003.7857 -9.8904102e-09 -1.3306907e-07 3.6383739e-08 6.7014099e-08 -2003.7857 0 Loop time of 1.6365 on 1 procs for 874 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.7623758 -2003.78566763 -2003.78566763 Force two-norm initial, final = 10.1976 1.49936e-10 Force max component initial, final = 7.47772 9.56001e-11 Final line search alpha, max atom move = 1 9.56001e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1976 | 1.1976 | 1.1976 | 0.0 | 73.18 Neigh | 0.22141 | 0.22141 | 0.22141 | 0.0 | 13.53 Comm | 0.064078 | 0.064078 | 0.064078 | 0.0 | 3.92 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.06 Other | | 0.1522 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 190 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 : 163991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163991 -2003.8124 -2003.8124 -236.01796 -7181.0293 6870.7342 -397.75875 -2003.8124 0 164000 -2003.8137 -2003.8137 59.471097 49.922486 98.594454 29.89635 -2003.8137 0 164100 -2003.8137 -2003.8137 -6.1342516 -8.0508159 5.097018 -15.448957 -2003.8137 0 164200 -2003.8137 -2003.8137 -0.040493618 -0.11568352 -0.054829609 0.049032271 -2003.8137 0 164300 -2003.8137 -2003.8137 -0.0047298381 -0.0081865956 -0.0037882532 -0.0022146655 -2003.8137 0 164400 -2003.8137 -2003.8137 0.001775399 0.0028047845 0.0012443932 0.0012770193 -2003.8137 0 164431 -2003.8137 -2003.8137 -5.5775248e-05 -3.3249093e-05 -8.3609186e-05 -5.0467465e-05 -2003.8137 0 Loop time of 0.80109 on 1 procs for 440 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.81240066 -2003.8136628 -2003.8136628 Force two-norm initial, final = 7.14527 7.43263e-08 Force max component initial, final = 5.15813 6.00412e-08 Final line search alpha, max atom move = 1 6.00412e-08 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63719 | 0.63719 | 0.63719 | 0.0 | 79.54 Neigh | 0.047619 | 0.047619 | 0.047619 | 0.0 | 5.94 Comm | 0.030294 | 0.030294 | 0.030294 | 0.0 | 3.78 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.08 Other | | 0.08527 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164431 -2003.2891 -2003.2891 3815.5122 772.79378 747.59468 9926.1482 -2003.2891 0 164500 -2003.3078 -2003.3078 126.65935 105.51625 -145.93006 420.39187 -2003.3078 0 164600 -2003.308 -2003.308 -2.531999 21.031388 -13.215206 -15.412179 -2003.308 0 164700 -2003.308 -2003.308 -0.32842579 3.5764206 0.61508879 -5.1767868 -2003.308 0 164800 -2003.308 -2003.308 0.19265615 0.13469007 -0.1032376 0.54651597 -2003.308 0 164900 -2003.308 -2003.308 0.16480187 0.22391426 0.07769789 0.19279346 -2003.308 0 165000 -2003.308 -2003.308 0.0071905525 -0.00011452961 0.011861788 0.0098243994 -2003.308 0 165100 -2003.308 -2003.308 -2.9051835e-05 0.00014962048 -0.00043272729 0.00019595131 -2003.308 0 165200 -2003.308 -2003.308 4.5843183e-07 5.1538751e-07 4.2371254e-07 4.3619542e-07 -2003.308 0 165241 -2003.308 -2003.308 -4.7263399e-08 -1.8304556e-07 -1.5811646e-07 1.9937182e-07 -2003.308 0 Loop time of 1.46906 on 1 procs for 810 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.28913745 -2003.30804975 -2003.30804975 Force two-norm initial, final = 7.59126 5.30617e-10 Force max component initial, final = 7.12986 1.43201e-10 Final line search alpha, max atom move = 1 1.43201e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1165 | 1.1165 | 1.1165 | 0.0 | 76.00 Neigh | 0.14936 | 0.14936 | 0.14936 | 0.0 | 10.17 Comm | 0.05716 | 0.05716 | 0.05716 | 0.0 | 3.89 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.08 Other | | 0.1447 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 128 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165241 -2002.7917 -2002.7917 3519.3062 -6202.1294 6960.1876 9799.8605 -2002.7917 0 165300 -2002.8106 -2002.8106 170.91487 321.78533 22.804795 168.1545 -2002.8106 0 165400 -2002.8114 -2002.8114 16.638398 11.392567 12.937871 25.584758 -2002.8114 0 165500 -2002.8114 -2002.8114 6.7096959 9.4443789 5.7260125 4.9586964 -2002.8114 0 165600 -2002.8114 -2002.8114 -6.1426677 -6.7228654 -9.0831091 -2.6220287 -2002.8114 0 165700 -2002.8114 -2002.8114 0.1794306 0.85065649 -0.58318068 0.270816 -2002.8114 0 165800 -2002.8114 -2002.8114 0.045784046 -0.44523701 0.30803793 0.27455121 -2002.8114 0 165900 -2002.8114 -2002.8114 0.067295257 0.016683905 0.011365802 0.17383607 -2002.8114 0 166000 -2002.8114 -2002.8114 2.8085663e-05 -3.8380028e-05 5.2747484e-05 6.9889532e-05 -2002.8114 0 166088 -2002.8114 -2002.8114 7.1423555e-07 3.8376753e-07 -8.353527e-07 2.5942918e-06 -2002.8114 0 Loop time of 1.55199 on 1 procs for 847 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 = -2002.79170698 -2002.8114104 -2002.8114104 Force two-norm initial, final = 10.0326 1.98873e-09 Force max component initial, final = 7.04033 1.86368e-09 Final line search alpha, max atom move = 1 1.86368e-09 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1621 | 1.1621 | 1.1621 | 0.0 | 74.88 Neigh | 0.1776 | 0.1776 | 0.1776 | 0.0 | 11.44 Comm | 0.060459 | 0.060459 | 0.060459 | 0.0 | 3.90 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.002135 | 0.002135 | 0.002135 | 0.0 | 0.14 Other | | 0.1496 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 158 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166088 -2002.0686 -2002.0686 5091.7948 -5492.41 6671.1248 14096.67 -2002.0686 0 166100 -2002.0996 -2002.0996 -403.71633 -132.46535 -382.51809 -696.16553 -2002.0996 0 166200 -2002.1068 -2002.1068 -66.192659 -198.42951 27.821418 -27.969886 -2002.1068 0 166300 -2002.107 -2002.107 -71.269185 -107.91785 -61.104318 -44.785384 -2002.107 0 166400 -2002.107 -2002.107 2.0594614 3.8478436 9.0682576 -6.737717 -2002.107 0 166500 -2002.107 -2002.107 0.038837869 -0.33132342 -0.071125291 0.51896232 -2002.107 0 166600 -2002.107 -2002.107 0.0064292266 0.0058692751 0.0052798744 0.0081385304 -2002.107 0 166700 -2002.107 -2002.107 0.00010257095 -9.8266241e-05 0.00048036828 -7.4389186e-05 -2002.107 0 166800 -2002.107 -2002.107 5.4449763e-05 5.4243752e-05 5.1481257e-05 5.7624278e-05 -2002.107 0 166871 -2002.107 -2002.107 -3.7887443e-08 4.6036502e-08 -1.3784339e-07 -2.1855446e-08 -2002.107 0 Loop time of 1.53471 on 1 procs for 783 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.06863908 -2002.10699873 -2002.10699873 Force two-norm initial, final = 12.4059 1.53963e-10 Force max component initial, final = 10.1288 9.90536e-11 Final line search alpha, max atom move = 1 9.90536e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1329 | 1.1329 | 1.1329 | 0.0 | 73.82 Neigh | 0.19263 | 0.19263 | 0.19263 | 0.0 | 12.55 Comm | 0.060115 | 0.060115 | 0.060115 | 0.0 | 3.92 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.06 Other | | 0.1479 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 160 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166871 -2001.3045 -2001.3045 5655.1368 -4550.1646 6056.9457 15458.629 -2001.3045 0 166900 -2001.3449 -2001.3449 264.1353 647.07548 162.31354 -16.983128 -2001.3449 0 167000 -2001.3489 -2001.3489 -159.31246 97.701695 -273.78296 -301.8561 -2001.3489 0 167100 -2001.349 -2001.349 -6.7964794 0.56508779 -17.849319 -3.1052068 -2001.349 0 167200 -2001.349 -2001.349 4.8691377 -7.1858948 20.297581 1.4957269 -2001.349 0 167300 -2001.349 -2001.349 0.73739228 5.551612 0.46763013 -3.8070653 -2001.349 0 167400 -2001.349 -2001.349 -0.12378466 0.019193203 -0.37283706 -0.017710132 -2001.349 0 167500 -2001.349 -2001.349 0.011671267 -0.066109307 -0.024994064 0.12611717 -2001.349 0 167600 -2001.349 -2001.349 -0.0040923683 -0.0011596613 -0.0091965389 -0.0019209046 -2001.349 0 167700 -2001.349 -2001.349 -0.00024264277 0.00037328666 -0.00097114628 -0.00013006869 -2001.349 0 167800 -2001.349 -2001.349 -2.2657828e-06 1.5150454e-05 4.0344447e-05 -6.2292249e-05 -2001.349 0 167900 -2001.349 -2001.349 -1.3055731e-06 -2.0952151e-06 -6.1141146e-08 -1.760363e-06 -2001.349 0 167922 -2001.349 -2001.349 2.994269e-08 9.7093611e-08 -3.3705652e-07 3.2979098e-07 -2001.349 0 Loop time of 1.97231 on 1 procs for 1051 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.30448961 -2001.34896484 -2001.34896484 Force two-norm initial, final = 12.9638 3.97512e-10 Force max component initial, final = 11.11 2.42281e-10 Final line search alpha, max atom move = 1 2.42281e-10 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4832 | 1.4832 | 1.4832 | 0.0 | 75.20 Neigh | 0.21672 | 0.21672 | 0.21672 | 0.0 | 10.99 Comm | 0.077629 | 0.077629 | 0.077629 | 0.0 | 3.94 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.02 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.06 Other | | 0.1932 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 192 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167922 -2000.6029 -2000.6029 5228.4115 -3791.3242 5041.8811 14434.678 -2000.6029 0 168000 -2000.6408 -2000.6408 -115.36797 412.46411 -454.83747 -303.73055 -2000.6408 0 168100 -2000.6415 -2000.6415 18.78324 0.41797242 49.787549 6.1441989 -2000.6415 0 168200 -2000.6415 -2000.6415 18.509097 -6.5626188 41.296516 20.793395 -2000.6415 0 168300 -2000.6415 -2000.6415 -11.400146 -3.746926 -25.246184 -5.2073283 -2000.6415 0 168400 -2000.6415 -2000.6415 -1.2351837 0.16730456 -2.0539844 -1.8188712 -2000.6415 0 168500 -2000.6415 -2000.6415 0.58217051 -0.042903234 0.95122894 0.83818583 -2000.6415 0 168600 -2000.6415 -2000.6415 -2.1529589 -2.0042536 -4.1621071 -0.29251587 -2000.6415 0 168700 -2000.6415 -2000.6415 -0.081622445 0.57588808 -0.39422494 -0.42653048 -2000.6415 0 168784 -2000.6415 -2000.6415 -0.00025674138 -0.0073617 0.018103573 -0.011512097 -2000.6415 0 Loop time of 1.63027 on 1 procs for 862 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.60288403 -2000.64148654 -2000.64148654 Force two-norm initial, final = 11.8851 1.72923e-05 Force max component initial, final = 10.3768 1.30167e-05 Final line search alpha, max atom move = 1 1.30167e-05 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1989 | 1.1989 | 1.1989 | 0.0 | 73.54 Neigh | 0.20907 | 0.20907 | 0.20907 | 0.0 | 12.82 Comm | 0.0646 | 0.0646 | 0.0646 | 0.0 | 3.96 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.06 Other | | 0.1564 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 182 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 : 168784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168784 -2000.0198 -2000.0198 4464.687 -2789.6563 4020.058 12163.659 -2000.0198 0 168800 -2000.0432 -2000.0432 -546.58445 -618.11608 -513.54208 -508.09519 -2000.0432 0 168900 -2000.0473 -2000.0473 -275.28187 -1128.9446 -350.2236 653.32263 -2000.0473 0 169000 -2000.0474 -2000.0474 -4.3240553 -3.6952679 -8.2690507 -1.0078471 -2000.0474 0 169100 -2000.0474 -2000.0474 -0.18010793 -0.035531489 0.13406882 -0.63886112 -2000.0474 0 169200 -2000.0474 -2000.0474 0.41024187 0.38551622 0.59831316 0.24689622 -2000.0474 0 169300 -2000.0474 -2000.0474 0.030789643 -0.022605113 0.027244984 0.087729059 -2000.0474 0 169400 -2000.0474 -2000.0474 0.015323271 0.0041720385 0.013707211 0.028090562 -2000.0474 0 169500 -2000.0474 -2000.0474 4.1730234e-05 0.00010577631 -2.4871473e-05 4.4285864e-05 -2000.0474 0 169563 -2000.0474 -2000.0474 -2.8396133e-07 -4.1572063e-07 -3.161509e-07 -1.2001245e-07 -2000.0474 0 Loop time of 1.44095 on 1 procs for 779 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.0198418 -2000.04742491 -2000.04742491 Force two-norm initial, final = 9.8995 5.40412e-10 Force max component initial, final = 8.7464 2.99015e-10 Final line search alpha, max atom move = 1 2.99015e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0698 | 1.0698 | 1.0698 | 0.0 | 74.25 Neigh | 0.17482 | 0.17482 | 0.17482 | 0.0 | 12.13 Comm | 0.056429 | 0.056429 | 0.056429 | 0.0 | 3.92 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.06 Other | | 0.1388 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 152 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169563 -1999.5864 -1999.5864 3313.122 -2003.4859 2811.3012 9131.5507 -1999.5864 0 169600 -1999.6008 -1999.6008 45.089554 109.69851 27.296649 -1.7265 -1999.6008 0 169700 -1999.6018 -1999.6018 -3.1836778 -22.337467 0.15956482 12.626868 -1999.6018 0 169800 -1999.6018 -1999.6018 -1.8096355 2.5872965 -6.4025732 -1.6136297 -1999.6018 0 169900 -1999.6018 -1999.6018 -0.25183353 -0.34603329 -1.4915222 1.0820549 -1999.6018 0 170000 -1999.6018 -1999.6018 -0.018026201 -0.10298196 0.013109538 0.035793813 -1999.6018 0 170100 -1999.6018 -1999.6018 -0.00013335432 8.9058776e-05 -0.00015830859 -0.00033081315 -1999.6018 0 170200 -1999.6018 -1999.6018 -1.4210282e-06 3.6573196e-06 -1.3860851e-06 -6.5343191e-06 -1999.6018 0 170300 -1999.6018 -1999.6018 4.8636915e-07 3.7921098e-07 -1.0568953e-06 2.1367917e-06 -1999.6018 0 170345 -1999.6018 -1999.6018 -1.9271719e-08 5.1556441e-08 -2.9772109e-07 1.8834949e-07 -1999.6018 0 Loop time of 1.44802 on 1 procs for 782 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.58638064 -1999.60183427 -1999.60183427 Force two-norm initial, final = 7.37246 2.76047e-10 Force max component initial, final = 6.56757 2.14156e-10 Final line search alpha, max atom move = 1 2.14156e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0814 | 1.0814 | 1.0814 | 0.0 | 74.68 Neigh | 0.16826 | 0.16826 | 0.16826 | 0.0 | 11.62 Comm | 0.056736 | 0.056736 | 0.056736 | 0.0 | 3.92 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.06 Other | | 0.1406 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170345 -1999.3161 -1999.3161 2034.2233 -1279.0279 1686.4522 5695.2455 -1999.3161 0 170400 -1999.3221 -1999.3221 79.795406 92.25207 108.50906 38.62509 -1999.3221 0 170500 -1999.3222 -1999.3222 -37.67942 -14.846488 -21.30433 -76.887442 -1999.3222 0 170600 -1999.3222 -1999.3222 1.4486366 1.9925119 1.848849 0.50454889 -1999.3222 0 170700 -1999.3222 -1999.3222 0.17071956 0.095159662 0.53113618 -0.11413717 -1999.3222 0 170800 -1999.3222 -1999.3222 0.40994548 -0.15219244 0.87476204 0.50726685 -1999.3222 0 170900 -1999.3222 -1999.3222 0.15041024 0.36386247 -0.045991477 0.13335974 -1999.3222 0 171000 -1999.3222 -1999.3222 0.11253369 0.21783241 -0.020768921 0.14053757 -1999.3222 0 171100 -1999.3222 -1999.3222 -0.0026866306 -0.0030392937 -0.0030656787 -0.0019549195 -1999.3222 0 171200 -1999.3222 -1999.3222 6.5760293e-08 -2.3895756e-07 3.7980207e-07 5.6436369e-08 -1999.3222 0 171242 -1999.3222 -1999.3222 1.7700101e-08 -6.4066558e-08 2.2164456e-08 9.5002403e-08 -1999.3222 0 Loop time of 1.66288 on 1 procs for 897 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.31613616 -1999.32223169 -1999.32223169 Force two-norm initial, final = 4.58956 2.53167e-10 Force max component initial, final = 4.09678 6.83376e-11 Final line search alpha, max atom move = 1 6.83376e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2686 | 1.2686 | 1.2686 | 0.0 | 76.29 Neigh | 0.1627 | 0.1627 | 0.1627 | 0.0 | 9.78 Comm | 0.064114 | 0.064114 | 0.064114 | 0.0 | 3.86 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.06 Other | | 0.1662 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 140 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171242 -1999.216 -1999.216 777.57556 -459.52433 635.88873 2156.3623 -1999.216 0 171300 -1999.2169 -1999.2169 -20.138258 -74.119577 -5.4188717 19.123674 -1999.2169 0 171400 -1999.2169 -1999.2169 -2.813534 -6.3840509 -3.0162484 0.95969741 -1999.2169 0 171500 -1999.2169 -1999.2169 -1.3292703 -1.2926371 -1.631787 -1.063387 -1999.2169 0 171600 -1999.2169 -1999.2169 -0.0074884441 0.018375399 0.1557009 -0.19654163 -1999.2169 0 171700 -1999.2169 -1999.2169 0.0047810982 0.020920732 -0.0071465987 0.00056916166 -1999.2169 0 171800 -1999.2169 -1999.2169 -0.00028040462 -0.0016955984 -0.002029294 0.0028836786 -1999.2169 0 171900 -1999.2169 -1999.2169 3.1475623e-06 4.4811347e-06 1.1316565e-05 -6.3550125e-06 -1999.2169 0 172000 -1999.2169 -1999.2169 7.0111445e-07 -4.4248327e-07 1.717814e-06 8.2801259e-07 -1999.2169 0 172100 -1999.2169 -1999.2169 5.4806734e-08 -6.2711492e-08 1.499767e-07 7.7154996e-08 -1999.2169 0 172119 -1999.2169 -1999.2169 -6.0270063e-08 -9.6109949e-08 -5.1849514e-08 -3.2850727e-08 -1999.2169 0 Loop time of 1.5507 on 1 procs for 877 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.21603092 -1999.21692213 -1999.21692213 Force two-norm initial, final = 1.73431 9.17507e-11 Force max component initial, final = 1.5513 6.91456e-11 Final line search alpha, max atom move = 1 6.91456e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2234 | 1.2234 | 1.2234 | 0.0 | 78.89 Neigh | 0.11253 | 0.11253 | 0.11253 | 0.0 | 7.26 Comm | 0.059146 | 0.059146 | 0.059146 | 0.0 | 3.81 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.06 Other | | 0.1544 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 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 : 172119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172119 -1999.2874 -1999.2874 -380.29258 331.34006 -223.00652 -1249.2113 -1999.2874 0 172200 -1999.2877 -1999.2877 -15.814564 -20.401748 -62.161689 35.119743 -1999.2877 0 172300 -1999.2877 -1999.2877 1.0286278 -2.1891211 0.86024688 4.4147576 -1999.2877 0 172400 -1999.2877 -1999.2877 0.048293297 0.33293214 -0.34337486 0.15532261 -1999.2877 0 172500 -1999.2877 -1999.2877 -0.010052613 0.072382398 -0.023526534 -0.079013704 -1999.2877 0 172600 -1999.2877 -1999.2877 -4.9669924e-06 -1.4397609e-05 -1.3156179e-05 1.2652811e-05 -1999.2877 0 172700 -1999.2877 -1999.2877 7.2817643e-08 4.5453208e-07 -6.2948125e-07 3.9340211e-07 -1999.2877 0 172716 -1999.2877 -1999.2877 -1.2794144e-07 -1.9276276e-07 -1.941956e-07 3.1340356e-09 -1999.2877 0 Loop time of 1.03384 on 1 procs for 597 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 = -1999.28736959 -1999.28770072 -1999.28770072 Force two-norm initial, final = 0.998274 2.29625e-10 Force max component initial, final = 0.898728 1.39708e-10 Final line search alpha, max atom move = 1 1.39708e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82019 | 0.82019 | 0.82019 | 0.0 | 79.33 Neigh | 0.070312 | 0.070312 | 0.070312 | 0.0 | 6.80 Comm | 0.038548 | 0.038548 | 0.038548 | 0.0 | 3.73 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.06 Other | | 0.104 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 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 : 172716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172716 -1999.5295 -1999.5295 -1810.9782 919.5886 -1457.2292 -4895.2941 -1999.5295 0 172800 -1999.534 -1999.534 102.19383 248.83328 -50.446481 108.19469 -1999.534 0 172900 -1999.534 -1999.534 -9.5668676 -5.6630469 -17.666921 -5.3706349 -1999.534 0 173000 -1999.534 -1999.534 0.088518594 -0.24518068 -2.2162836 2.7270201 -1999.534 0 173100 -1999.534 -1999.534 -0.91755297 -0.27836178 -1.6274056 -0.84689151 -1999.534 0 173200 -1999.534 -1999.534 0.0010990127 -0.013305997 -0.011739588 0.028342623 -1999.534 0 173300 -1999.534 -1999.534 0.00015406621 -2.840048e-06 0.00023023982 0.00023479886 -1999.534 0 173400 -1999.534 -1999.534 6.1481119e-06 7.9200462e-06 2.6510921e-06 7.8731974e-06 -1999.534 0 173468 -1999.534 -1999.534 8.8932951e-09 -5.1890242e-09 1.1175806e-07 -7.988915e-08 -1999.534 0 Loop time of 1.41631 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 = -1999.52950719 -1999.53403274 -1999.53403274 Force two-norm initial, final = 3.91126 2.17932e-10 Force max component initial, final = 3.52178 8.03945e-11 Final line search alpha, max atom move = 1 8.03945e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1001 | 1.1001 | 1.1001 | 0.0 | 77.67 Neigh | 0.1191 | 0.1191 | 0.1191 | 0.0 | 8.41 Comm | 0.052989 | 0.052989 | 0.052989 | 0.0 | 3.74 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.07 Other | | 0.143 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173468 -1999.9364 -1999.9364 -2796.5299 1907.08 -2390.0941 -7906.5756 -1999.9364 0 173500 -1999.948 -1999.948 -237.47291 481.291 -154.62715 -1039.0826 -1999.948 0 173600 -1999.9489 -1999.9489 -88.937216 -77.248561 -124.69602 -64.867068 -1999.9489 0 173700 -1999.9489 -1999.9489 -2.403492 -2.0482576 -2.5731846 -2.5890339 -1999.9489 0 173800 -1999.9489 -1999.9489 1.2759382 0.94191141 1.9103086 0.97559471 -1999.9489 0 173900 -1999.9489 -1999.9489 -0.28682299 0.58504363 -1.9452149 0.49970229 -1999.9489 0 174000 -1999.9489 -1999.9489 0.084517069 -0.0011407747 0.12345407 0.13123791 -1999.9489 0 174100 -1999.9489 -1999.9489 0.003599637 0.011464059 -0.00011525214 -0.00054989559 -1999.9489 0 174200 -1999.9489 -1999.9489 -0.00035366799 0.00020086415 -0.00088939583 -0.0003724723 -1999.9489 0 174300 -1999.9489 -1999.9489 2.2780812e-07 1.2868683e-06 -5.1685943e-07 -8.6584486e-08 -1999.9489 0 174391 -1999.9489 -1999.9489 -1.2258937e-08 -3.9398889e-08 9.3235459e-10 1.6897223e-09 -1999.9489 0 Loop time of 1.71901 on 1 procs for 923 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.93643064 -1999.94892008 -1999.94892008 Force two-norm initial, final = 6.39844 4.4502e-11 Force max component initial, final = 5.68763 2.83363e-11 Final line search alpha, max atom move = 1 2.83363e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3044 | 1.3044 | 1.3044 | 0.0 | 75.88 Neigh | 0.17814 | 0.17814 | 0.17814 | 0.0 | 10.36 Comm | 0.066329 | 0.066329 | 0.066329 | 0.0 | 3.86 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.06 Other | | 0.1689 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62589 ave 62589 max 62589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62589 Ave neighs/atom = 539.56 Neighbor list builds = 154 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174391 -2000.4935 -2000.4935 -3930.4187 2399.5729 -3400.4481 -10790.381 -2000.4935 0 174400 -2000.5109 -2000.5109 -1582.3769 5456.7952 -2389.8255 -7814.1002 -2000.5109 0 174500 -2000.5168 -2000.5168 -281.25523 -244.43859 -253.73396 -345.59314 -2000.5168 0 174600 -2000.5169 -2000.5169 -21.141931 -48.143246 -7.3871366 -7.8954108 -2000.5169 0 174700 -2000.5169 -2000.5169 -9.2666379 -18.830834 -3.3765204 -5.5925588 -2000.5169 0 174800 -2000.5169 -2000.5169 2.3655767 5.530221 0.80406047 0.76244872 -2000.5169 0 174900 -2000.5169 -2000.5169 -0.22605228 -1.0697368 0.87915155 -0.48757158 -2000.5169 0 175000 -2000.5169 -2000.5169 0.090572019 -1.4322267 1.0847306 0.61921217 -2000.5169 0 175100 -2000.5169 -2000.5169 0.0084344357 0.071600035 -0.024771766 -0.021524963 -2000.5169 0 175170 -2000.5169 -2000.5169 0.040363645 0.04615568 0.055494222 0.019441035 -2000.5169 0 Loop time of 1.51044 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 = -2000.49351773 -2000.51693053 -2000.51693053 Force two-norm initial, final = 8.72406 5.63066e-05 Force max component initial, final = 7.76097 3.99074e-05 Final line search alpha, max atom move = 1 3.99074e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1435 | 1.1435 | 1.1435 | 0.0 | 75.71 Neigh | 0.15574 | 0.15574 | 0.15574 | 0.0 | 10.31 Comm | 0.058253 | 0.058253 | 0.058253 | 0.0 | 3.86 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.06 Other | | 0.1518 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62581 ave 62581 max 62581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62581 Ave neighs/atom = 539.491 Neighbor list builds = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175170 -2001.1742 -2001.1742 -4629.8644 3231.3035 -4311.4659 -12809.431 -2001.1742 0 175200 -2001.2051 -2001.2051 611.41869 927.75622 -115.7377 1022.2375 -2001.2051 0 175300 -2001.2084 -2001.2084 58.923858 12.814319 173.33162 -9.3743657 -2001.2084 0 175400 -2001.2084 -2001.2084 -0.79914865 9.0784787 2.4566994 -13.932624 -2001.2084 0 175500 -2001.2084 -2001.2084 3.4197853 5.0464377 1.913662 3.2992562 -2001.2084 0 175600 -2001.2084 -2001.2084 0.086135675 -1.643523 -3.0177715 4.9197015 -2001.2084 0 175700 -2001.2084 -2001.2084 0.49984551 0.085025008 0.38192758 1.032584 -2001.2084 0 175800 -2001.2084 -2001.2084 0.50815624 0.89517167 0.36255835 0.2667387 -2001.2084 0 175900 -2001.2084 -2001.2084 0.0922311 -0.10405269 0.54037545 -0.15962946 -2001.2084 0 176000 -2001.2084 -2001.2084 0.0021599232 0.02041965 -0.0081799731 -0.0057599071 -2001.2084 0 176100 -2001.2084 -2001.2084 0.00082991102 6.5107727e-05 -0.00022860883 0.0026532342 -2001.2084 0 176200 -2001.2084 -2001.2084 2.7033184e-05 6.5872553e-05 3.9671953e-05 -2.4444956e-05 -2001.2084 0 176300 -2001.2084 -2001.2084 -2.2831816e-07 -3.4787393e-07 -8.1790443e-08 -2.5529011e-07 -2001.2084 0 176359 -2001.2084 -2001.2084 -1.169566e-07 -1.3869181e-07 -3.2861917e-07 1.1644118e-07 -2001.2084 0 Loop time of 2.20525 on 1 procs for 1189 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.17417871 -2001.20844188 -2001.20844188 Force two-norm initial, final = 10.4823 2.70739e-10 Force max component initial, final = 9.21128 2.36266e-10 Final line search alpha, max atom move = 1 2.36266e-10 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6627 | 1.6627 | 1.6627 | 0.0 | 75.40 Neigh | 0.24294 | 0.24294 | 0.24294 | 0.0 | 11.02 Comm | 0.084689 | 0.084689 | 0.084689 | 0.0 | 3.84 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Modify | 0.001404 | 0.001404 | 0.001404 | 0.0 | 0.06 Other | | 0.2132 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62581 ave 62581 max 62581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62581 Ave neighs/atom = 539.491 Neighbor list builds = 214 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176359 -2001.9267 -2001.9267 -5127.8163 3925.212 -5212.5169 -14096.144 -2001.9267 0 176400 -2001.9656 -2001.9656 153.82912 396.84655 12.855941 51.784884 -2001.9656 0 176500 -2001.9679 -2001.9679 15.316496 -16.640467 -5.0420537 67.63201 -2001.9679 0 176600 -2001.9679 -2001.9679 -8.3738861 -45.085666 25.136682 -5.1726736 -2001.9679 0 176700 -2001.9679 -2001.9679 2.9221081 4.1806768 -0.70916026 5.2948077 -2001.9679 0 176800 -2001.9679 -2001.9679 1.2620873 1.3621536 0.66226204 1.7618463 -2001.9679 0 176900 -2001.9679 -2001.9679 -0.14667442 0.02226725 -0.15803176 -0.30425874 -2001.9679 0 177000 -2001.9679 -2001.9679 -0.045474242 -0.037135282 -0.028665778 -0.070621666 -2001.9679 0 177100 -2001.9679 -2001.9679 0.0072522208 0.013211711 -0.0018280191 0.010372971 -2001.9679 0 177200 -2001.9679 -2001.9679 -2.7931838e-05 8.6116386e-05 0.00034835439 -0.00051826629 -2001.9679 0 177300 -2001.9679 -2001.9679 1.1844447e-06 8.982347e-08 1.2388414e-06 2.2246692e-06 -2001.9679 0 177400 -2001.9679 -2001.9679 8.9286205e-07 -1.6797739e-07 1.7099926e-06 1.136571e-06 -2001.9679 0 177432 -2001.9679 -2001.9679 3.8791831e-08 6.8083122e-08 4.5406867e-08 2.8855029e-09 -2001.9679 0 Loop time of 1.99012 on 1 procs for 1073 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.92674704 -2001.9679017 -2001.9679017 Force two-norm initial, final = 11.6903 7.11513e-11 Force max component initial, final = 10.1341 4.89271e-11 Final line search alpha, max atom move = 1 4.89271e-11 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5197 | 1.5197 | 1.5197 | 0.0 | 76.36 Neigh | 0.19822 | 0.19822 | 0.19822 | 0.0 | 9.96 Comm | 0.075147 | 0.075147 | 0.075147 | 0.0 | 3.78 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.02 Modify | 0.0012605 | 0.0012605 | 0.0012605 | 0.0 | 0.06 Other | | 0.1954 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62621 ave 62621 max 62621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62621 Ave neighs/atom = 539.836 Neighbor list builds = 164 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177432 -2002.6622 -2002.6622 -4884.613 4810.5802 -5956.1699 -13508.249 -2002.6622 0 177500 -2002.7001 -2002.7001 329.53865 182.14199 544.08842 262.38553 -2002.7001 0 177600 -2002.7007 -2002.7007 -16.979518 -44.07407 -30.101066 23.236582 -2002.7007 0 177700 -2002.7007 -2002.7007 14.057279 10.801349 36.177592 -4.8071046 -2002.7007 0 177800 -2002.7007 -2002.7007 -1.0142266 -0.64063319 -3.4334653 1.0314187 -2002.7007 0 177900 -2002.7007 -2002.7007 -1.0745174 -1.335029 -1.4920197 -0.39650365 -2002.7007 0 178000 -2002.7007 -2002.7007 -0.10081433 -0.21800379 -0.059637578 -0.024801621 -2002.7007 0 178100 -2002.7007 -2002.7007 0.011833542 0.060496163 -0.0067977435 -0.018197793 -2002.7007 0 178200 -2002.7007 -2002.7007 0.00025025757 0.00028365934 0.00024750896 0.00021960441 -2002.7007 0 178300 -2002.7007 -2002.7007 4.2247914e-07 3.1813287e-06 1.8252162e-06 -3.7391074e-06 -2002.7007 0 178375 -2002.7007 -2002.7007 -1.2771413e-07 1.2858703e-07 -3.0656232e-08 -4.8107318e-07 -2002.7007 0 Loop time of 2.3603 on 1 procs for 943 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 = -2002.66224069 -2002.70070687 -2002.70070687 Force two-norm initial, final = 11.6483 3.604e-10 Force max component initial, final = 9.7089 3.45788e-10 Final line search alpha, max atom move = 1 3.45788e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7254 | 1.7254 | 1.7254 | 0.0 | 73.10 Neigh | 0.26148 | 0.26148 | 0.26148 | 0.0 | 11.08 Comm | 0.15935 | 0.15935 | 0.15935 | 0.0 | 6.75 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.05 Other | | 0.2127 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 194 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178375 -2003.2399 -2003.2399 -3696.6905 5626.4694 -6443.4048 -10273.136 -2003.2399 0 178400 -2003.2606 -2003.2606 1673.8904 948.3162 1176.3447 2897.0101 -2003.2606 0 178500 -2003.2632 -2003.2632 28.979282 53.907512 16.428794 16.601538 -2003.2632 0 178600 -2003.2632 -2003.2632 22.290266 -6.2162763 46.158393 26.928683 -2003.2632 0 178700 -2003.2632 -2003.2632 5.7209864 -0.22879222 12.560519 4.8312325 -2003.2632 0 178800 -2003.2632 -2003.2632 -1.1279523 -0.78084174 -2.400028 -0.20298723 -2003.2632 0 178900 -2003.2632 -2003.2632 0.013568562 0.064185466 -0.022014043 -0.0014657363 -2003.2632 0 179000 -2003.2632 -2003.2632 0.0028746794 -6.898416e-05 0.010190101 -0.0014970791 -2003.2632 0 179100 -2003.2632 -2003.2632 -1.6167258e-06 -0.00016311178 0.00020259799 -4.4336385e-05 -2003.2632 0 179200 -2003.2632 -2003.2632 -1.1021732e-08 2.8164281e-08 -7.797646e-08 1.6746984e-08 -2003.2632 0 179272 -2003.2632 -2003.2632 -1.1515196e-07 -8.9600824e-10 -2.0490658e-07 -1.3965331e-07 -2003.2632 0 Loop time of 1.55531 on 1 procs for 897 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 = -2003.2398841 -2003.26322883 -2003.26322883 Force two-norm initial, final = 9.95086 1.8097e-10 Force max component initial, final = 7.38191 1.47238e-10 Final line search alpha, max atom move = 1 1.47238e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1729 | 1.1729 | 1.1729 | 0.0 | 75.41 Neigh | 0.16593 | 0.16593 | 0.16593 | 0.0 | 10.67 Comm | 0.058558 | 0.058558 | 0.058558 | 0.0 | 3.77 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.06 Other | | 0.1568 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 161 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179272 -2003.474 -2003.474 -1371.4378 6410.3543 -6442.984 -4081.6837 -2003.474 0 179300 -2003.4782 -2003.4782 23.270672 10.516482 -19.783071 79.078605 -2003.4782 0 179400 -2003.4785 -2003.4785 -34.656265 30.159238 -32.620032 -101.508 -2003.4785 0 179500 -2003.4785 -2003.4785 0.25681159 -6.970932 -6.7763105 14.517677 -2003.4785 0 179600 -2003.4785 -2003.4785 -1.654607 -0.60216487 -2.3458177 -2.0158386 -2003.4785 0 179700 -2003.4785 -2003.4785 0.38032695 0.66748458 0.48199722 -0.0085009472 -2003.4785 0 179800 -2003.4785 -2003.4785 0.12595736 0.11898188 0.17023692 0.088653295 -2003.4785 0 179900 -2003.4785 -2003.4785 0.26912792 0.49167923 0.09045364 0.22525089 -2003.4785 0 180000 -2003.4785 -2003.4785 0.19973515 0.33123851 0.15504848 0.11291847 -2003.4785 0 180100 -2003.4785 -2003.4785 0.00047292068 -0.00033559515 0.00044917554 0.0013051817 -2003.4785 0 180200 -2003.4785 -2003.4785 -1.1139982e-07 1.3466883e-06 -1.0197099e-06 -6.6117786e-07 -2003.4785 0 180300 -2003.4785 -2003.4785 1.3814348e-07 1.1728486e-07 1.3329277e-07 1.6385281e-07 -2003.4785 0 180346 -2003.4785 -2003.4785 -2.0301861e-08 -5.2650643e-08 2.374612e-08 -3.2001058e-08 -2003.4785 0 Loop time of 1.86106 on 1 procs for 1074 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.47396231 -2003.47853509 -2003.47853509 Force two-norm initial, final = 7.2329 5.43822e-11 Force max component initial, final = 4.62887 3.78145e-11 Final line search alpha, max atom move = 1 3.78145e-11 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4734 | 1.4734 | 1.4734 | 0.0 | 79.17 Neigh | 0.1473 | 0.1473 | 0.1473 | 0.0 | 7.91 Comm | 0.066333 | 0.066333 | 0.066333 | 0.0 | 3.56 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.02 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.06 Other | | 0.1726 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 128 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180346 -2003.1881 -2003.1881 2023.411 6695.4115 -5911.0211 5285.8427 -2003.1881 0 180400 -2003.1944 -2003.1944 -102.02524 177.28967 -436.54373 -46.821674 -2003.1944 0 180500 -2003.1946 -2003.1946 -7.6541255 -46.15111 3.8650273 19.323707 -2003.1946 0 180600 -2003.1946 -2003.1946 -7.2304398 -11.251175 2.652265 -13.092409 -2003.1946 0 180700 -2003.1946 -2003.1946 -6.934111 -7.8244948 -4.4432285 -8.5346097 -2003.1946 0 180800 -2003.1946 -2003.1946 -0.51204197 0.67873619 -1.135226 -1.079636 -2003.1946 0 180900 -2003.1946 -2003.1946 -0.060042749 0.0027763346 0.022146231 -0.20505081 -2003.1946 0 181000 -2003.1946 -2003.1946 -0.056629665 0.038956244 -0.19725498 -0.011590259 -2003.1946 0 181100 -2003.1946 -2003.1946 -0.00029799085 0.053423332 -0.011036617 -0.043280688 -2003.1946 0 181200 -2003.1946 -2003.1946 -3.5756887e-06 -6.2459258e-06 -1.4956452e-06 -2.9854952e-06 -2003.1946 0 181279 -2003.1946 -2003.1946 -1.0333433e-07 -1.4377175e-08 -1.3434843e-07 -1.6127738e-07 -2003.1946 0 Loop time of 1.60701 on 1 procs for 933 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 = -2003.18812976 -2003.19458102 -2003.19458102 Force two-norm initial, final = 7.57611 1.89342e-10 Force max component initial, final = 4.80991 1.15857e-10 Final line search alpha, max atom move = 1 1.15857e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2711 | 1.2711 | 1.2711 | 0.0 | 79.10 Neigh | 0.13289 | 0.13289 | 0.13289 | 0.0 | 8.27 Comm | 0.057197 | 0.057197 | 0.057197 | 0.0 | 3.56 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.06 Other | | 0.1446 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 123 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181279 -2002.3174 -2002.3174 6092.3078 6413.3623 -4784.0049 16647.566 -2002.3174 0 181300 -2002.3631 -2002.3631 -1030.5054 619.1566 -1723.2225 -1987.4503 -2002.3631 0 181400 -2002.3693 -2002.3693 -28.031597 -48.096178 -26.347189 -9.6514238 -2002.3693 0 181500 -2002.3693 -2002.3693 20.379196 13.695411 12.774156 34.668021 -2002.3693 0 181600 -2002.3693 -2002.3693 0.2969047 -2.8334698 1.9413815 1.7828024 -2002.3693 0 181700 -2002.3693 -2002.3693 0.21623561 1.2011928 -0.90679762 0.35431161 -2002.3693 0 181800 -2002.3693 -2002.3693 0.22204519 0.095867443 0.41157418 0.15869396 -2002.3693 0 181897 -2002.3693 -2002.3693 -0.0079982923 -0.010020776 -0.011956028 -0.0020180734 -2002.3693 0 Loop time of 1.17817 on 1 procs for 618 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.31743957 -2002.36934431 -2002.36934431 Force two-norm initial, final = 13.9125 1.46113e-05 Force max component initial, final = 11.9605 8.59363e-06 Final line search alpha, max atom move = 1 8.59363e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8317 | 0.8317 | 0.8317 | 0.0 | 70.59 Neigh | 0.20528 | 0.20528 | 0.20528 | 0.0 | 17.42 Comm | 0.044709 | 0.044709 | 0.044709 | 0.0 | 3.79 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.05 Other | | 0.09574 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 180 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181897 -2000.9764 -2000.9764 9548.5336 5371.9448 -3416.0764 26689.732 -2000.9764 0 181900 -2001.0009 -2001.0009 13108.676 2413.6098 5265.1992 31647.219 -2001.0009 0 182000 -2001.1024 -2001.1024 -3.1490689 29.263536 -15.927914 -22.782828 -2001.1024 0 182100 -2001.1029 -2001.1029 40.471725 64.48171 52.746189 4.1872754 -2001.1029 0 182200 -2001.103 -2001.103 23.805473 104.35123 24.973074 -57.907888 -2001.103 0 182300 -2001.103 -2001.103 -0.058164533 -7.3238106 -5.8692215 13.018539 -2001.103 0 182400 -2001.103 -2001.103 -0.83022163 -0.10740933 -2.8485057 0.46525011 -2001.103 0 182500 -2001.103 -2001.103 4.2068238 5.3928667 2.9527637 4.274841 -2001.103 0 182600 -2001.103 -2001.103 -0.010855707 0.097027031 -0.1761751 0.046580949 -2001.103 0 182700 -2001.103 -2001.103 -0.0060286023 -0.0083646147 -0.0063576277 -0.0033635643 -2001.103 0 182800 -2001.103 -2001.103 -8.8014335e-05 -9.6704629e-05 -7.7059337e-05 -9.0279037e-05 -2001.103 0 182900 -2001.103 -2001.103 -9.350611e-07 -4.3401768e-07 -6.738637e-07 -1.6973019e-06 -2001.103 0 182997 -2001.103 -2001.103 -5.1642583e-08 -5.5702213e-08 -3.0499443e-08 -6.8726092e-08 -2001.103 0 Loop time of 2.05087 on 1 procs for 1100 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.97637566 -2001.10297192 -2001.10297192 Force two-norm initial, final = 20.834 1.19533e-10 Force max component initial, final = 19.1806 4.93848e-11 Final line search alpha, max atom move = 1 4.93848e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5585 | 1.5585 | 1.5585 | 0.0 | 75.99 Neigh | 0.24839 | 0.24839 | 0.24839 | 0.0 | 12.11 Comm | 0.073624 | 0.073624 | 0.073624 | 0.0 | 3.59 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.06 Other | | 0.1689 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 230 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182997 -1999.3866 -1999.3866 11959.654 3902.9786 -2122.6684 34098.653 -1999.3866 0 183000 -1999.4263 -1999.4263 16843.416 4498.2277 5328.217 40703.804 -1999.4263 0 183100 -1999.5777 -1999.5777 -787.31855 -169.55379 -1086.5803 -1105.8216 -1999.5777 0 183200 -1999.5796 -1999.5796 -3.8244674 -12.726484 -15.617582 16.870664 -1999.5796 0 183300 -1999.5796 -1999.5796 -1.8558528 15.860855 -29.026542 7.5981291 -1999.5796 0 183400 -1999.5796 -1999.5796 4.3549937 3.6189134 8.1039801 1.3420876 -1999.5796 0 183500 -1999.5796 -1999.5796 -0.0014793683 0.015633243 0.071180151 -0.0912515 -1999.5796 0 183587 -1999.5796 -1999.5796 0.0002585364 9.4836673e-05 0.00037992943 0.00030084311 -1999.5796 0 Loop time of 1.77046 on 1 procs for 590 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.38659916 -1999.57960922 -1999.57960922 Force two-norm initial, final = 26.1136 4.03977e-07 Force max component initial, final = 24.5153 2.73304e-07 Final line search alpha, max atom move = 1 2.73304e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.246 | 1.246 | 1.246 | 0.0 | 70.38 Neigh | 0.30674 | 0.30674 | 0.30674 | 0.0 | 17.33 Comm | 0.0988 | 0.0988 | 0.0988 | 0.0 | 5.58 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.04 Other | | 0.1181 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 166 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183587 -1997.7565 -1997.7565 12654.406 2141.6146 -1180.958 37002.561 -1997.7565 0 183600 -1997.939 -1997.939 -4883.1668 -7721.2915 -11563.185 4634.9762 -1997.939 0 183700 -1997.9776 -1997.9776 -539.05435 -992.56442 -789.05631 164.45767 -1997.9776 0 183800 -1997.9781 -1997.9781 -66.820677 211.53974 104.34727 -516.34904 -1997.9781 0 183900 -1997.9781 -1997.9781 -1.1644983 -9.0957203 -1.2463703 6.8485956 -1997.9781 0 184000 -1997.9781 -1997.9781 -7.5841714 3.0588439 -12.338239 -13.473119 -1997.9781 0 184100 -1997.9781 -1997.9781 -0.8442687 -1.4973742 -1.195329 0.15989711 -1997.9781 0 184200 -1997.9781 -1997.9781 -0.13520876 -0.074742259 -0.36345722 0.032573193 -1997.9781 0 184300 -1997.9781 -1997.9781 -0.068246199 -0.025592724 -0.092535997 -0.086609876 -1997.9781 0 184400 -1997.9781 -1997.9781 -0.00095152743 0.00076965649 -0.0008899808 -0.002734258 -1997.9781 0 184500 -1997.9781 -1997.9781 -0.0003733315 -0.00027577254 -0.00043947838 -0.00040474359 -1997.9781 0 184537 -1997.9781 -1997.9781 2.2778944e-07 1.0383706e-06 6.099185e-07 -9.6492077e-07 -1997.9781 0 Loop time of 2.00308 on 1 procs for 950 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 = -1997.75654946 -1997.97812973 -1997.97812973 Force two-norm initial, final = 28.172 3.4965e-09 Force max component initial, final = 26.6175 7.82621e-10 Final line search alpha, max atom move = 1 7.82621e-10 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4675 | 1.4675 | 1.4675 | 0.0 | 73.26 Neigh | 0.24518 | 0.24518 | 0.24518 | 0.0 | 12.24 Comm | 0.069311 | 0.069311 | 0.069311 | 0.0 | 3.46 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.06 Other | | 0.2196 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 182 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184537 -1996.2119 -1996.2119 12296.247 526.6989 -533.19261 36895.236 -1996.2119 0 184600 -1996.425 -1996.425 -2144.5256 -4604.5376 -2786.4234 957.38408 -1996.425 0 184700 -1996.4279 -1996.4279 -308.43528 -159.08907 -594.35879 -171.85798 -1996.4279 0 184800 -1996.428 -1996.428 60.167339 119.9901 14.099975 46.411942 -1996.428 0 184900 -1996.4281 -1996.4281 -59.321561 -128.41738 -34.859908 -14.687394 -1996.4281 0 185000 -1996.4281 -1996.4281 0.86646581 11.446742 7.2426456 -16.08999 -1996.4281 0 185100 -1996.4281 -1996.4281 -0.10207898 -0.10793472 -0.091811613 -0.1064906 -1996.4281 0 185200 -1996.4281 -1996.4281 -0.001692053 -0.0031893615 -0.0057542775 0.0038674801 -1996.4281 0 185300 -1996.4281 -1996.4281 4.2835347e-07 7.0514359e-06 4.3811462e-06 -1.0147522e-05 -1996.4281 0 185400 -1996.4281 -1996.4281 1.4364276e-07 1.0331863e-07 1.653579e-07 1.6225173e-07 -1996.4281 0 185482 -1996.4281 -1996.4281 -3.9795721e-08 1.3533672e-08 -5.3046381e-08 -7.9874456e-08 -1996.4281 0 Loop time of 2.14006 on 1 procs for 945 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 = -1996.21191728 -1996.42805261 -1996.42805261 Force two-norm initial, final = 28.0163 9.4111e-11 Force max component initial, final = 26.5561 5.74875e-11 Final line search alpha, max atom move = 1 5.74875e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5803 | 1.5803 | 1.5803 | 0.0 | 73.84 Neigh | 0.27107 | 0.27107 | 0.27107 | 0.0 | 12.67 Comm | 0.069362 | 0.069362 | 0.069362 | 0.0 | 3.24 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.05 Other | | 0.2181 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 214 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185482 -1994.8149 -1994.8149 11486.181 -290.46463 -145.77896 34894.787 -1994.8149 0 185500 -1994.9794 -1994.9794 -8238.7709 -12541.766 -9580.3514 -2594.1949 -1994.9794 0 185600 -1995.0046 -1995.0046 747.54899 588.51208 1186.0964 468.03847 -1995.0046 0 185700 -1995.0048 -1995.0048 -37.780806 -25.785933 -38.09101 -49.465476 -1995.0048 0 185800 -1995.0048 -1995.0048 -1.4298477 -2.6378672 0.47700068 -2.1286765 -1995.0048 0 185900 -1995.0048 -1995.0048 0.22080616 -3.8198089 2.6863493 1.795878 -1995.0048 0 186000 -1995.0048 -1995.0048 -1.3477897 -0.32093522 2.9470636 -6.6694973 -1995.0048 0 186100 -1995.0048 -1995.0048 0.20085126 0.45022192 0.10338204 0.048949824 -1995.0048 0 186200 -1995.0048 -1995.0048 0.00015972195 0.00013900666 0.00039307562 -5.2916434e-05 -1995.0048 0 186300 -1995.0048 -1995.0048 2.0835443e-05 2.5626119e-05 1.908128e-05 1.7798929e-05 -1995.0048 0 186397 -1995.0048 -1995.0048 7.8352186e-08 -1.4695345e-07 4.2514916e-07 -4.3139145e-08 -1995.0048 0 Loop time of 1.58589 on 1 procs for 915 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 = -1994.8148871 -1995.00484045 -1995.00484045 Force two-norm initial, final = 26.4578 4.49618e-10 Force max component initial, final = 25.1314 3.06355e-10 Final line search alpha, max atom move = 1 3.06355e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.157 | 1.157 | 1.157 | 0.0 | 72.96 Neigh | 0.21376 | 0.21376 | 0.21376 | 0.0 | 13.48 Comm | 0.058819 | 0.058819 | 0.058819 | 0.0 | 3.71 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.06 Other | | 0.1552 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 186 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186397 -1993.5874 -1993.5874 10248.778 -947.4444 22.942961 31670.837 -1993.5874 0 186400 -1993.6193 -1993.6193 12798.63 2599.1116 126.37311 35670.404 -1993.6193 0 186500 -1993.7428 -1993.7428 -195.5446 -52.258692 -738.34784 203.97273 -1993.7428 0 186600 -1993.743 -1993.743 -24.176862 -78.035651 -32.594549 38.099614 -1993.743 0 186700 -1993.7431 -1993.7431 7.4910927 0.062115582 0.27916624 22.131996 -1993.7431 0 186800 -1993.7431 -1993.7431 1.5741537 1.4791083 1.4465849 1.796768 -1993.7431 0 186900 -1993.7431 -1993.7431 -0.31772376 -0.11303216 -0.39200046 -0.44813866 -1993.7431 0 187000 -1993.7431 -1993.7431 -0.00017980945 0.00039934087 0.0016994501 -0.0026382193 -1993.7431 0 187100 -1993.7431 -1993.7431 -0.00020863026 0.00029519785 -0.0005153526 -0.00040573603 -1993.7431 0 187200 -1993.7431 -1993.7431 1.3583779e-07 1.2559366e-07 -8.5793124e-08 3.6771284e-07 -1993.7431 0 187203 -1993.7431 -1993.7431 -1.7301822e-08 -8.7054161e-09 4.8285471e-09 -4.8028597e-08 -1993.7431 0 Loop time of 1.41807 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.58744738 -1993.74306178 -1993.74306178 Force two-norm initial, final = 23.9917 5.1124e-11 Force max component initial, final = 22.8229 3.461e-11 Final line search alpha, max atom move = 1 3.461e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0252 | 1.0252 | 1.0252 | 0.0 | 72.29 Neigh | 0.21025 | 0.21025 | 0.21025 | 0.0 | 14.83 Comm | 0.055233 | 0.055233 | 0.055233 | 0.0 | 3.89 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.06 Other | | 0.1264 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 202 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187203 -1992.5373 -1992.5373 8890.0939 -1198.8802 165.93557 27703.226 -1992.5373 0 187300 -1992.6553 -1992.6553 45.779298 -31.213806 -15.547242 184.09894 -1992.6553 0 187400 -1992.6566 -1992.6566 4.3114539 15.571071 -15.848342 13.211633 -1992.6566 0 187500 -1992.6566 -1992.6566 4.7565383 16.478067 -12.380397 10.171945 -1992.6566 0 187600 -1992.6566 -1992.6566 1.9609879 -3.0205123 3.9293801 4.9740959 -1992.6566 0 187700 -1992.6566 -1992.6566 -0.54592672 -2.2780609 -0.81523592 1.4555166 -1992.6566 0 187798 -1992.6566 -1992.6566 -0.12279831 -0.16504832 0.051865661 -0.25521228 -1992.6566 0 Loop time of 1.09032 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 = -1992.53726691 -1992.65660971 -1992.65660971 Force two-norm initial, final = 20.9811 0.000397958 Force max component initial, final = 19.9747 0.000184013 Final line search alpha, max atom move = 1 0.000184013 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75772 | 0.75772 | 0.75772 | 0.0 | 69.50 Neigh | 0.19486 | 0.19486 | 0.19486 | 0.0 | 17.87 Comm | 0.043365 | 0.043365 | 0.043365 | 0.0 | 3.98 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.05 Other | | 0.09367 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 196 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187798 -1991.6561 -1991.6561 7322.1123 -1533.8842 107.1933 23393.028 -1991.6561 0 187800 -1991.6627 -1991.6627 1223.5207 4039.831 3732.4036 -4101.6726 -1991.6627 0 187900 -1991.7418 -1991.7418 -133.21276 104.15986 -204.60758 -299.19054 -1991.7418 0 188000 -1991.7425 -1991.7425 20.126938 -51.719836 130.26693 -18.166283 -1991.7425 0 188100 -1991.7425 -1991.7425 1.7101626 -0.17257572 1.7914842 3.5115793 -1991.7425 0 188200 -1991.7425 -1991.7425 -8.0545352 0.63865956 -13.559474 -11.242791 -1991.7425 0 188300 -1991.7425 -1991.7425 0.024094965 -0.26117931 0.014420197 0.31904401 -1991.7425 0 188336 -1991.7425 -1991.7425 0.079007899 0.056600851 0.1319307 0.048492147 -1991.7425 0 Loop time of 1.03025 on 1 procs for 538 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.6560825 -1991.74253845 -1991.74253845 Force two-norm initial, final = 17.7331 0.000162328 Force max component initial, final = 16.8752 9.52082e-05 Final line search alpha, max atom move = 1 9.52082e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69481 | 0.69481 | 0.69481 | 0.0 | 67.44 Neigh | 0.20604 | 0.20604 | 0.20604 | 0.0 | 20.00 Comm | 0.041663 | 0.041663 | 0.041663 | 0.0 | 4.04 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.06 Other | | 0.08698 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 196 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188336 -1990.9362 -1990.9362 5975.828 -1453.5335 136.58119 19244.436 -1990.9362 0 188400 -1990.9943 -1990.9943 -427.69474 -630.1237 45.151089 -698.11159 -1990.9943 0 188500 -1990.9953 -1990.9953 36.340738 -85.275114 248.72515 -54.427824 -1990.9953 0 188600 -1990.9953 -1990.9953 5.465517 10.875653 19.101552 -13.580654 -1990.9953 0 188700 -1990.9953 -1990.9953 9.1139533 4.7927176 13.817115 8.7320269 -1990.9953 0 188800 -1990.9953 -1990.9953 -0.9058006 -1.4303959 -0.11261436 -1.1743916 -1990.9953 0 188900 -1990.9953 -1990.9953 -0.014228773 -0.0095982638 -0.015963079 -0.017124976 -1990.9953 0 189000 -1990.9953 -1990.9953 0.0018495343 0.0029973835 0.001525728 0.0010254915 -1990.9953 0 189100 -1990.9953 -1990.9953 -1.0548312e-07 -2.9268721e-07 -6.3520796e-08 3.9758649e-08 -1990.9953 0 189146 -1990.9953 -1990.9953 2.567503e-08 1.498525e-08 1.5925401e-08 4.611444e-08 -1990.9953 0 Loop time of 1.43062 on 1 procs for 810 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.93619659 -1990.99531933 -1990.99531933 Force two-norm initial, final = 14.5907 5.84439e-11 Force max component initial, final = 13.8885 3.32802e-11 Final line search alpha, max atom move = 1 3.32802e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.041 | 1.041 | 1.041 | 0.0 | 72.76 Neigh | 0.20275 | 0.20275 | 0.20275 | 0.0 | 14.17 Comm | 0.055844 | 0.055844 | 0.055844 | 0.0 | 3.90 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.06 Other | | 0.13 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 188 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189146 -1990.369 -1990.369 4695.0707 -1293.2501 160.9909 15217.471 -1990.369 0 189200 -1990.4052 -1990.4052 -207.39004 -542.16492 -35.150346 -44.854846 -1990.4052 0 189300 -1990.4063 -1990.4063 9.9396121 6.5634213 231.3295 -208.07408 -1990.4063 0 189400 -1990.4064 -1990.4064 -0.81469945 -3.2456306 -0.37447678 1.176009 -1990.4064 0 189500 -1990.4064 -1990.4064 -1.0170538 -0.75499221 -1.7379066 -0.55826271 -1990.4064 0 189600 -1990.4064 -1990.4064 0.011169855 0.029313159 0.013740394 -0.0095439875 -1990.4064 0 189700 -1990.4064 -1990.4064 0.0020327927 0.0012925225 0.0024970271 0.0023088286 -1990.4064 0 189800 -1990.4064 -1990.4064 3.2362636e-06 -7.6306366e-06 1.8424477e-05 -1.0850496e-06 -1990.4064 0 189900 -1990.4064 -1990.4064 1.7314639e-07 2.8853564e-07 7.2952221e-08 1.579513e-07 -1990.4064 0 189961 -1990.4064 -1990.4064 1.2650886e-07 2.9794795e-08 2.9443629e-07 5.5295511e-08 -1990.4064 0 Loop time of 1.38999 on 1 procs for 815 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 = -1990.36896277 -1990.40636539 -1990.40636539 Force two-norm initial, final = 11.5401 2.29133e-10 Force max component initial, final = 10.9862 2.12621e-10 Final line search alpha, max atom move = 1 2.12621e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0439 | 1.0439 | 1.0439 | 0.0 | 75.10 Neigh | 0.16257 | 0.16257 | 0.16257 | 0.0 | 11.70 Comm | 0.052638 | 0.052638 | 0.052638 | 0.0 | 3.79 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.06 Other | | 0.1299 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 158 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189961 -1989.9476 -1989.9476 3456.858 -989.934 131.3978 11229.11 -1989.9476 0 190000 -1989.9671 -1989.9671 274.47273 729.05089 -336.52129 430.88859 -1989.9671 0 190100 -1989.9685 -1989.9685 -42.844468 -119.7813 -59.204934 50.452832 -1989.9685 0 190200 -1989.9685 -1989.9685 -1.2851939 -0.96604073 -0.88628443 -2.0032565 -1989.9685 0 190300 -1989.9685 -1989.9685 0.37392602 1.7682564 -0.94941821 0.30293984 -1989.9685 0 190400 -1989.9685 -1989.9685 0.26489695 0.085532712 0.39507873 0.3140794 -1989.9685 0 190500 -1989.9685 -1989.9685 0.22625495 0.1384491 0.68329187 -0.14297614 -1989.9685 0 190550 -1989.9685 -1989.9685 0.025146504 0.039334094 0.090714419 -0.054609003 -1989.9685 0 Loop time of 1.18054 on 1 procs for 589 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 = -1989.94757575 -1989.96849059 -1989.96849059 Force two-norm initial, final = 8.51984 0.000119381 Force max component initial, final = 8.10912 6.55224e-05 Final line search alpha, max atom move = 1 6.55224e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83882 | 0.83882 | 0.83882 | 0.0 | 71.05 Neigh | 0.20833 | 0.20833 | 0.20833 | 0.0 | 17.65 Comm | 0.040898 | 0.040898 | 0.040898 | 0.0 | 3.46 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.05 Other | | 0.09175 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62482 ave 62482 max 62482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62482 Ave neighs/atom = 538.638 Neighbor list builds = 152 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190550 -1989.6661 -1989.6661 2257.234 -776.06036 37.829096 7509.9332 -1989.6661 0 190600 -1989.6753 -1989.6753 -334.20054 -246.7861 -168.76391 -587.0516 -1989.6753 0 190700 -1989.6755 -1989.6755 -2.5392152 -5.4315776 -7.3954834 5.2094155 -1989.6755 0 190800 -1989.6755 -1989.6755 15.156825 25.048977 14.061262 6.360236 -1989.6755 0 190900 -1989.6755 -1989.6755 -0.52686032 0.17039041 -1.6053771 -0.14559432 -1989.6755 0 191000 -1989.6755 -1989.6755 -0.00063929847 0.012232816 -0.0062175742 -0.0079331374 -1989.6755 0 191099 -1989.6755 -1989.6755 -6.6687676e-06 8.3527446e-05 0.00020593808 -0.00030947182 -1989.6755 0 Loop time of 1.20849 on 1 procs for 549 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.66609115 -1989.67550168 -1989.67550168 Force two-norm initial, final = 5.7016 3.37143e-07 Force max component initial, final = 5.42451 2.23535e-07 Final line search alpha, max atom move = 1 2.23535e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80763 | 0.80763 | 0.80763 | 0.0 | 66.83 Neigh | 0.22862 | 0.22862 | 0.22862 | 0.0 | 18.92 Comm | 0.03771 | 0.03771 | 0.03771 | 0.0 | 3.12 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.05 Other | | 0.1339 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62450 ave 62450 max 62450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62450 Ave neighs/atom = 538.362 Neighbor list builds = 138 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 : 191099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191099 -1989.52 -1989.52 1178.24 -285.18993 -15.234224 3835.1441 -1989.52 0 191100 -1989.5202 -1989.5202 -840.43267 -942.06848 -871.85199 -707.37754 -1989.5202 0 191200 -1989.5226 -1989.5226 37.897107 120.41209 15.117229 -21.837994 -1989.5226 0 191300 -1989.5226 -1989.5226 -0.43869058 0.84894266 0.91702331 -3.0820377 -1989.5226 0 191400 -1989.5226 -1989.5226 -2.6164572 -3.8991715 -1.3025176 -2.6476824 -1989.5226 0 191500 -1989.5226 -1989.5226 -0.016195124 -0.014155711 -0.019173576 -0.015256084 -1989.5226 0 191600 -1989.5226 -1989.5226 9.4940431e-05 0.0015182839 -0.001232683 -7.7961513e-07 -1989.5226 0 191700 -1989.5226 -1989.5226 -9.0687301e-07 -5.8073527e-08 -1.9585012e-06 -7.0404427e-07 -1989.5226 0 191800 -1989.5226 -1989.5226 -2.7417511e-07 1.1027929e-07 -2.105497e-07 -7.2225492e-07 -1989.5226 0 191839 -1989.5226 -1989.5226 3.1696813e-09 -4.3764226e-08 -1.1644897e-08 6.4918166e-08 -1989.5226 0 Loop time of 1.75728 on 1 procs for 740 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.52002864 -1989.52257763 -1989.52257763 Force two-norm initial, final = 2.90791 1.08567e-10 Force max component initial, final = 2.77057 4.68981e-11 Final line search alpha, max atom move = 1 4.68981e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4084 | 1.4084 | 1.4084 | 0.0 | 80.14 Neigh | 0.12397 | 0.12397 | 0.12397 | 0.0 | 7.05 Comm | 0.063286 | 0.063286 | 0.063286 | 0.0 | 3.60 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.04 Other | | 0.1607 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62474 ave 62474 max 62474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62474 Ave neighs/atom = 538.569 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 : 191839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191839 -1989.5081 -1989.5081 182.50467 94.295039 38.814991 414.40399 -1989.5081 0 191900 -1989.5081 -1989.5081 5.5986415 12.197782 2.0785399 2.5196024 -1989.5081 0 192000 -1989.5081 -1989.5081 0.072580642 0.13016057 -0.00090657788 0.08848793 -1989.5081 0 192100 -1989.5081 -1989.5081 0.0082230532 0.027578033 -0.037914391 0.035005518 -1989.5081 0 192200 -1989.5081 -1989.5081 0.00065112844 0.0092011267 -0.007678123 0.00043038162 -1989.5081 0 192300 -1989.5081 -1989.5081 1.5283794e-07 -2.6674931e-06 2.8859895e-06 2.4001748e-07 -1989.5081 0 192304 -1989.5081 -1989.5081 4.9927357e-07 -3.250852e-06 4.5059281e-06 2.4274464e-07 -1989.5081 0 Loop time of 1.41766 on 1 procs for 465 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 = -1989.50810973 -1989.50813756 -1989.50813756 Force two-norm initial, final = 0.320202 4.12521e-09 Force max component initial, final = 0.299395 3.25544e-09 Final line search alpha, max atom move = 1 3.25544e-09 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1386 | 1.1386 | 1.1386 | 0.0 | 80.31 Neigh | 0.074584 | 0.074584 | 0.074584 | 0.0 | 5.26 Comm | 0.057626 | 0.057626 | 0.057626 | 0.0 | 4.06 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.04 Other | | 0.1462 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62421 ave 62421 max 62421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62421 Ave neighs/atom = 538.112 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 : 192304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192304 -1989.6298 -1989.6298 -894.84892 245.40991 24.256421 -2954.2131 -1989.6298 0 192400 -1989.6314 -1989.6314 8.2483253 143.40697 7.2956917 -125.95768 -1989.6314 0 192500 -1989.6314 -1989.6314 11.387542 13.676908 7.1134596 13.372257 -1989.6314 0 192600 -1989.6314 -1989.6314 -0.94176719 -2.9993406 -1.0968436 1.2708826 -1989.6314 0 192700 -1989.6314 -1989.6314 -2.2394892 -1.3302119 -3.2999604 -2.0882953 -1989.6314 0 192800 -1989.6314 -1989.6314 -0.00097282503 0.020313452 -0.025857627 0.0026256996 -1989.6314 0 192889 -1989.6314 -1989.6314 0.0043387878 -0.016074446 0.039037041 -0.0099462319 -1989.6314 0 Loop time of 1.2573 on 1 procs for 585 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 = -1989.62980512 -1989.63139801 -1989.63139801 Force two-norm initial, final = 2.2435 3.32565e-05 Force max component initial, final = 2.13436 2.82019e-05 Final line search alpha, max atom move = 1 2.82019e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9128 | 0.9128 | 0.9128 | 0.0 | 72.60 Neigh | 0.16714 | 0.16714 | 0.16714 | 0.0 | 13.29 Comm | 0.058517 | 0.058517 | 0.058517 | 0.0 | 4.65 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.06 Other | | 0.118 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62405 ave 62405 max 62405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62405 Ave neighs/atom = 537.974 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 : 192889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192889 -1989.8861 -1989.8861 -1951.2001 618.96349 -78.916619 -6393.6471 -1989.8861 0 192900 -1989.892 -1989.892 -887.47175 -1754.6369 -1177.1218 269.34342 -1989.892 0 193000 -1989.8934 -1989.8934 -89.050044 -0.79113858 -140.95351 -125.40548 -1989.8934 0 193100 -1989.8934 -1989.8934 12.648931 -0.50911848 24.413211 14.042699 -1989.8934 0 193200 -1989.8934 -1989.8934 0.053181046 0.70077662 -0.37919876 -0.16203472 -1989.8934 0 193300 -1989.8934 -1989.8934 -0.72035893 -0.33892632 -0.8371175 -0.98503296 -1989.8934 0 193400 -1989.8934 -1989.8934 0.0012097676 -0.0013933829 0.0012287652 0.0037939206 -1989.8934 0 193500 -1989.8934 -1989.8934 7.5522484e-07 -5.720878e-06 -4.3949285e-06 1.2381481e-05 -1989.8934 0 193600 -1989.8934 -1989.8934 3.4552791e-08 -3.4842622e-08 -6.6243238e-09 1.4512532e-07 -1989.8934 0 193638 -1989.8934 -1989.8934 -9.0354734e-07 -4.6482117e-07 -1.1150979e-06 -1.130723e-06 -1989.8934 0 Loop time of 1.918 on 1 procs for 749 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 = -1989.88614306 -1989.89344348 -1989.89344348 Force two-norm initial, final = 4.84935 1.24052e-09 Force max component initial, final = 4.619 8.16873e-10 Final line search alpha, max atom move = 1 8.16873e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5009 | 1.5009 | 1.5009 | 0.0 | 78.25 Neigh | 0.14045 | 0.14045 | 0.14045 | 0.0 | 7.32 Comm | 0.082009 | 0.082009 | 0.082009 | 0.0 | 4.28 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.04 Other | | 0.1937 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62429 ave 62429 max 62429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62429 Ave neighs/atom = 538.181 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 : 193638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193638 -1990.2811 -1990.2811 -3021.5669 747.28359 -121.23096 -9690.7534 -1990.2811 0 193700 -1990.2976 -1990.2976 -398.87908 -623.49581 -203.40775 -369.73368 -1990.2976 0 193800 -1990.2982 -1990.2982 10.575026 -48.067065 17.06752 62.724621 -1990.2982 0 193900 -1990.2982 -1990.2982 1.8135207 2.7622297 1.7022128 0.97611967 -1990.2982 0 194000 -1990.2982 -1990.2982 -0.46203504 -0.67986891 0.35227284 -1.058509 -1990.2982 0 194100 -1990.2982 -1990.2982 0.14748905 0.32899211 0.017202232 0.096272804 -1990.2982 0 194200 -1990.2982 -1990.2982 0.016923465 0.0021072236 -0.027111319 0.075774489 -1990.2982 0 194300 -1990.2982 -1990.2982 0.0028006188 -0.0051344487 0.01013589 0.0034004148 -1990.2982 0 194400 -1990.2982 -1990.2982 -1.2638751e-05 7.999362e-05 2.7252948e-05 -0.00014516282 -1990.2982 0 194500 -1990.2982 -1990.2982 1.1438082e-07 3.8220807e-07 -1.7168353e-07 1.3261791e-07 -1990.2982 0 194578 -1990.2982 -1990.2982 3.6080578e-08 -3.1447568e-09 1.1096752e-07 4.1897341e-10 -1990.2982 0 Loop time of 1.70797 on 1 procs for 940 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 = -1990.28110366 -1990.29824729 -1990.29824729 Force two-norm initial, final = 7.33988 8.67165e-11 Force max component initial, final = 7.00002 8.01414e-11 Final line search alpha, max atom move = 1 8.01414e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2876 | 1.2876 | 1.2876 | 0.0 | 75.39 Neigh | 0.20053 | 0.20053 | 0.20053 | 0.0 | 11.74 Comm | 0.060189 | 0.060189 | 0.060189 | 0.0 | 3.52 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.06 Other | | 0.1585 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 153 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194578 -1990.8216 -1990.8216 -3915.1974 1130.5515 -77.285084 -12798.859 -1990.8216 0 194600 -1990.8486 -1990.8486 93.192208 92.349078 253.98594 -66.758394 -1990.8486 0 194700 -1990.8523 -1990.8523 8.4758064 -51.995598 -6.9691813 84.392199 -1990.8523 0 194800 -1990.8524 -1990.8524 -30.852893 3.5911617 -19.229583 -76.920257 -1990.8524 0 194900 -1990.8524 -1990.8524 2.7949489 9.7196772 6.2246262 -7.5594566 -1990.8524 0 195000 -1990.8524 -1990.8524 -13.951712 6.3376208 -42.488721 -5.7040351 -1990.8524 0 195100 -1990.8524 -1990.8524 -0.011514206 0.11991936 -0.067065862 -0.087396112 -1990.8524 0 195200 -1990.8524 -1990.8524 -0.00029784864 -0.00045462456 0.00082399756 -0.0012629189 -1990.8524 0 195300 -1990.8524 -1990.8524 -8.0076368e-05 -6.2547766e-05 -9.0880166e-05 -8.6801171e-05 -1990.8524 0 195400 -1990.8524 -1990.8524 -6.2449237e-07 -8.8364409e-07 -1.1819403e-06 1.9210731e-07 -1990.8524 0 195500 -1990.8524 -1990.8524 -4.0067667e-08 -2.8011309e-08 5.4549115e-08 -1.4674081e-07 -1990.8524 0 195507 -1990.8524 -1990.8524 -5.1269918e-08 -1.6585193e-08 -5.1780628e-08 -8.5443932e-08 -1990.8524 0 Loop time of 1.62982 on 1 procs for 929 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.82155834 -1990.85241233 -1990.85241233 Force two-norm initial, final = 9.71091 8.261e-11 Force max component initial, final = 9.24322 6.17066e-11 Final line search alpha, max atom move = 1 6.17066e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2109 | 1.2109 | 1.2109 | 0.0 | 74.30 Neigh | 0.20099 | 0.20099 | 0.20099 | 0.0 | 12.33 Comm | 0.064117 | 0.064117 | 0.064117 | 0.0 | 3.93 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.06 Other | | 0.1526 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 190 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195507 -1991.5142 -1991.5142 -5035.5551 1142.2287 -188.3338 -16060.56 -1991.5142 0 195600 -1991.5628 -1991.5628 -280.5773 336.49017 -577.30692 -600.91513 -1991.5628 0 195700 -1991.5635 -1991.5635 -20.840655 -6.1824208 19.874396 -76.213941 -1991.5635 0 195800 -1991.5635 -1991.5635 13.855426 7.0286311 48.737063 -14.199415 -1991.5635 0 195900 -1991.5635 -1991.5635 -0.35017941 0.83613203 2.2970264 -4.1836967 -1991.5635 0 196000 -1991.5635 -1991.5635 0.23666822 3.1616955 -0.48645216 -1.9652386 -1991.5635 0 196100 -1991.5635 -1991.5635 0.068018738 -0.14261333 -0.059371214 0.40604075 -1991.5635 0 196200 -1991.5635 -1991.5635 0.19718203 0.27369848 0.49526426 -0.17741665 -1991.5635 0 196300 -1991.5635 -1991.5635 -0.0063403589 0.042488867 -0.018363302 -0.043146642 -1991.5635 0 196400 -1991.5635 -1991.5635 -0.004956936 -0.0042028217 -0.0062711083 -0.004396878 -1991.5635 0 196500 -1991.5635 -1991.5635 -0.00045156195 -0.0029060703 0.0026366036 -0.0010852191 -1991.5635 0 196600 -1991.5635 -1991.5635 -0.0001063133 -0.00013688022 -8.2206453e-05 -9.9853233e-05 -1991.5635 0 196700 -1991.5635 -1991.5635 -4.3734257e-08 -1.3696642e-07 -1.570505e-08 2.1468701e-08 -1991.5635 0 196701 -1991.5635 -1991.5635 6.3644261e-08 6.8408029e-08 7.5784678e-08 4.6740076e-08 -1991.5635 0 Loop time of 2.27865 on 1 procs for 1194 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 = -1991.51418346 -1991.56346456 -1991.56346456 Force two-norm initial, final = 12.169 1.07e-10 Force max component initial, final = 11.5956 5.46994e-11 Final line search alpha, max atom move = 1 5.46994e-11 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7124 | 1.7124 | 1.7124 | 0.0 | 75.15 Neigh | 0.21696 | 0.21696 | 0.21696 | 0.0 | 9.52 Comm | 0.10382 | 0.10382 | 0.10382 | 0.0 | 4.56 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.01 Modify | 0.0012703 | 0.0012703 | 0.0012703 | 0.0 | 0.06 Other | | 0.2439 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 174 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196701 -1992.3668 -1992.3668 -6089.8408 1153.9955 -181.83418 -19241.684 -1992.3668 0 196800 -1992.4382 -1992.4382 -76.134193 -196.92435 49.312218 -80.790446 -1992.4382 0 196900 -1992.4388 -1992.4388 -300.31323 -158.9788 -231.95458 -510.0063 -1992.4388 0 197000 -1992.4389 -1992.4389 -12.610423 16.60973 -37.414553 -17.026445 -1992.4389 0 197100 -1992.4389 -1992.4389 6.9557814 9.3652296 1.2596185 10.242496 -1992.4389 0 197200 -1992.4389 -1992.4389 -1.2873561 -1.9866151 -0.53560883 -1.3398443 -1992.4389 0 197300 -1992.4389 -1992.4389 0.00010645118 0.00011268784 -0.0013023714 0.0015090371 -1992.4389 0 197400 -1992.4389 -1992.4389 0.00021350234 0.00017268875 0.00020545055 0.00026236774 -1992.4389 0 197500 -1992.4389 -1992.4389 6.8523882e-07 1.4271108e-06 5.8892429e-09 6.2271642e-07 -1992.4389 0 197530 -1992.4389 -1992.4389 4.241123e-07 1.2982843e-06 -8.6003064e-07 8.3408325e-07 -1992.4389 0 Loop time of 1.47827 on 1 procs for 829 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 = -1992.36683476 -1992.4388545 -1992.4388545 Force two-norm initial, final = 14.5709 1.29013e-09 Force max component initial, final = 13.8876 9.36603e-10 Final line search alpha, max atom move = 1 9.36603e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0661 | 1.0661 | 1.0661 | 0.0 | 72.12 Neigh | 0.22008 | 0.22008 | 0.22008 | 0.0 | 14.89 Comm | 0.059026 | 0.059026 | 0.059026 | 0.0 | 3.99 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.06 Other | | 0.132 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62565 ave 62565 max 62565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62565 Ave neighs/atom = 539.353 Neighbor list builds = 206 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197530 -1993.3871 -1993.3871 -7115.1635 1060.9533 -162.12479 -22244.319 -1993.3871 0 197600 -1993.4829 -1993.4829 -198.96757 -67.069159 141.98454 -671.81808 -1993.4829 0 197700 -1993.4855 -1993.4855 -23.388149 -27.730934 -152.26827 109.83475 -1993.4855 0 197800 -1993.4855 -1993.4855 13.510994 -22.735235 61.483468 1.7847468 -1993.4855 0 197900 -1993.4856 -1993.4856 -2.625041 -1.4644692 1.3309024 -7.7415562 -1993.4856 0 198000 -1993.4856 -1993.4856 3.2986413 3.459627 2.0818875 4.3544094 -1993.4856 0 198100 -1993.4856 -1993.4856 -0.11315594 0.29381921 -0.14086604 -0.49242099 -1993.4856 0 198200 -1993.4856 -1993.4856 0.020700167 -0.053571343 0.10619904 0.0094728032 -1993.4856 0 198300 -1993.4856 -1993.4856 0.00092737418 -0.00034581343 0.0013935438 0.0017343921 -1993.4856 0 198399 -1993.4856 -1993.4856 8.7682746e-08 -1.985461e-06 1.8867586e-06 3.6175066e-07 -1993.4856 0 Loop time of 1.54932 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 = -1993.38712059 -1993.48555408 -1993.48555408 Force two-norm initial, final = 16.8426 2.25418e-09 Force max component initial, final = 16.0481 1.43164e-09 Final line search alpha, max atom move = 1 1.43164e-09 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1182 | 1.1182 | 1.1182 | 0.0 | 72.17 Neigh | 0.22913 | 0.22913 | 0.22913 | 0.0 | 14.79 Comm | 0.061157 | 0.061157 | 0.061157 | 0.0 | 3.95 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.06 Other | | 0.1397 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62573 ave 62573 max 62573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62573 Ave neighs/atom = 539.422 Neighbor list builds = 212 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198399 -1994.5782 -1994.5782 -8079.9315 826.3536 -53.083193 -25013.065 -1994.5782 0 198400 -1994.5841 -1994.5841 4110.2407 5818.8139 5385.8492 1126.0589 -1994.5841 0 198500 -1994.7054 -1994.7054 -152.32886 -71.043805 -232.12771 -153.81508 -1994.7054 0 198600 -1994.7061 -1994.7061 5.5366315 -1.2025156 1.1216296 16.69078 -1994.7061 0 198700 -1994.7062 -1994.7062 0.014776754 44.022902 -38.446386 -5.5321851 -1994.7062 0 198800 -1994.7062 -1994.7062 7.79074 13.806356 17.517905 -7.9520411 -1994.7062 0 198900 -1994.7062 -1994.7062 0.38856659 -0.81184554 0.90997372 1.0675716 -1994.7062 0 199000 -1994.7062 -1994.7062 0.26151152 0.48742434 0.48094614 -0.18383591 -1994.7062 0 199100 -1994.7062 -1994.7062 -0.013496501 -0.0069968272 -0.13207962 0.098586945 -1994.7062 0 199200 -1994.7062 -1994.7062 -0.00019269127 -0.0012425214 -0.0013654509 0.0020298984 -1994.7062 0 199300 -1994.7062 -1994.7062 0.00013346309 0.0001755824 8.4005252e-05 0.00014080161 -1994.7062 0 199400 -1994.7062 -1994.7062 4.9607004e-08 2.1139945e-06 -4.0819964e-06 2.1168229e-06 -1994.7062 0 199466 -1994.7062 -1994.7062 -1.5918714e-07 5.070193e-06 -7.2322811e-06 1.6845266e-06 -1994.7062 0 Loop time of 2.14625 on 1 procs for 1067 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 = -1994.57820096 -1994.70615749 -1994.70615749 Force two-norm initial, final = 18.9402 6.56613e-09 Force max component initial, final = 18.0371 5.21274e-09 Final line search alpha, max atom move = 1 5.21274e-09 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6202 | 1.6202 | 1.6202 | 0.0 | 75.49 Neigh | 0.23637 | 0.23637 | 0.23637 | 0.0 | 11.01 Comm | 0.097628 | 0.097628 | 0.097628 | 0.0 | 4.55 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.01 Modify | 0.0013263 | 0.0013263 | 0.0013263 | 0.0 | 0.06 Other | | 0.1904 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 234 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199466 -1995.9368 -1995.9368 -9001.3056 346.09722 43.96398 -27393.978 -1995.9368 0 199500 -1996.084 -1996.084 21.667074 1082.368 -20.703638 -996.66311 -1996.084 0 199600 -1996.0931 -1996.0931 -59.795469 38.622705 -85.115869 -132.89324 -1996.0931 0 199700 -1996.0933 -1996.0933 -60.316459 -154.42569 111.16081 -137.68449 -1996.0933 0 199800 -1996.0933 -1996.0933 -1.6664097 -5.5702238 -5.0038163 5.574811 -1996.0933 0 199900 -1996.0933 -1996.0933 -2.5690991 -5.2072191 -0.14110238 -2.3589757 -1996.0933 0 200000 -1996.0933 -1996.0933 0.13240315 -0.079363708 0.60689289 -0.13031975 -1996.0933 0 200100 -1996.0933 -1996.0933 -0.0026380003 0.0030505503 -0.0080493417 -0.0029152094 -1996.0933 0 200200 -1996.0933 -1996.0933 1.3803124e-06 6.4083128e-07 -7.8427891e-07 4.2843847e-06 -1996.0933 0 200253 -1996.0933 -1996.0933 3.3771323e-06 1.1148432e-06 5.0161457e-06 4.000408e-06 -1996.0933 0 Loop time of 1.52459 on 1 procs for 787 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.93678716 -1996.09333926 -1996.09333926 Force two-norm initial, final = 20.7493 4.73645e-09 Force max component initial, final = 19.7434 3.61337e-09 Final line search alpha, max atom move = 1 3.61337e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1026 | 1.1026 | 1.1026 | 0.0 | 72.32 Neigh | 0.21851 | 0.21851 | 0.21851 | 0.0 | 14.33 Comm | 0.060048 | 0.060048 | 0.060048 | 0.0 | 3.94 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.02 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.06 Other | | 0.1423 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 194 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200253 -1997.4356 -1997.4356 -9756.0303 -378.57464 222.36765 -29111.884 -1997.4356 0 200300 -1997.6078 -1997.6078 1187.9904 913.21218 1093.2884 1557.4708 -1997.6078 0 200400 -1997.6163 -1997.6163 -55.526263 77.950855 -95.525366 -149.00428 -1997.6163 0 200500 -1997.6165 -1997.6165 -61.790444 -54.072866 -115.92801 -15.370456 -1997.6165 0 200600 -1997.6165 -1997.6165 5.9799239 29.432015 -15.767444 4.2752002 -1997.6165 0 200700 -1997.6165 -1997.6165 0.24380069 1.9702976 -1.9361758 0.69728027 -1997.6165 0 200800 -1997.6165 -1997.6165 -0.37463942 -0.46206054 -0.85712437 0.19526664 -1997.6165 0 200900 -1997.6165 -1997.6165 -0.013123053 0.03542436 -0.072417343 -0.0023761766 -1997.6165 0 200922 -1997.6165 -1997.6165 -0.14276592 -0.19710434 -0.34643921 0.11524579 -1997.6165 0 Loop time of 1.36677 on 1 procs for 669 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.43560007 -1997.61651179 -1997.61651179 Force two-norm initial, final = 22.0648 0.000300275 Force max component initial, final = 20.9694 0.000249404 Final line search alpha, max atom move = 1 0.000249404 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93505 | 0.93505 | 0.93505 | 0.0 | 68.41 Neigh | 0.25196 | 0.25196 | 0.25196 | 0.0 | 18.43 Comm | 0.056011 | 0.056011 | 0.056011 | 0.0 | 4.10 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.05 Other | | 0.1228 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 222 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200922 -1999.0215 -1999.0215 -9983.9303 -1406.3719 823.6351 -29369.054 -1999.0215 0 201000 -1999.2083 -1999.2083 239.22634 102.82073 761.59024 -146.73194 -1999.2083 0 201100 -1999.2104 -1999.2104 9.2595259 33.986787 -12.630593 6.422383 -1999.2104 0 201200 -1999.2104 -1999.2104 -38.531773 6.3476359 -78.259327 -43.683628 -1999.2104 0 201300 -1999.2105 -1999.2105 10.226697 19.787398 11.676261 -0.78356763 -1999.2105 0 201400 -1999.2105 -1999.2105 -2.0758189 -0.81534938 -9.050141 3.6380338 -1999.2105 0 201500 -1999.2105 -1999.2105 0.85568171 1.8571368 0.64407233 0.065836002 -1999.2105 0 201600 -1999.2105 -1999.2105 -0.22517798 -1.040012 0.60423656 -0.2397585 -1999.2105 0 201700 -1999.2105 -1999.2105 0.049114408 0.023502216 0.067254513 0.056586494 -1999.2105 0 201800 -1999.2105 -1999.2105 -0.00033349036 0.00040841247 -0.00052013046 -0.0008887531 -1999.2105 0 201900 -1999.2105 -1999.2105 -1.0834511e-05 -5.6841937e-05 1.8559684e-05 5.7787195e-06 -1999.2105 0 202000 -1999.2105 -1999.2105 2.8235587e-08 1.0738766e-07 3.8668415e-08 -6.1349314e-08 -1999.2105 0 202022 -1999.2105 -1999.2105 6.5005042e-08 3.970073e-07 -8.0669325e-07 6.0470107e-07 -1999.2105 0 Loop time of 2.08091 on 1 procs for 1100 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 = -1999.02153025 -1999.21045782 -1999.21045782 Force two-norm initial, final = 22.3225 7.82115e-10 Force max component initial, final = 21.1416 5.80381e-10 Final line search alpha, max atom move = 1 5.80381e-10 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5363 | 1.5363 | 1.5363 | 0.0 | 73.83 Neigh | 0.25892 | 0.25892 | 0.25892 | 0.0 | 12.44 Comm | 0.081843 | 0.081843 | 0.081843 | 0.0 | 3.93 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.06 Other | | 0.2023 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 230 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202022 -2000.5857 -2000.5857 -9720.7872 -2661.7309 1475.1439 -27975.775 -2000.5857 0 202100 -2000.7558 -2000.7558 7.6595183 -178.24599 233.15155 -31.926997 -2000.7558 0 202200 -2000.7585 -2000.7585 10.927013 13.664665 38.290738 -19.174364 -2000.7585 0 202300 -2000.7586 -2000.7586 -16.120155 -61.888742 148.70397 -135.17569 -2000.7586 0 202400 -2000.7586 -2000.7586 -6.525589 10.672212 -28.412746 -1.8362328 -2000.7586 0 202500 -2000.7586 -2000.7586 0.28395348 0.23390415 0.43576016 0.18219612 -2000.7586 0 202600 -2000.7586 -2000.7586 0.28100516 0.041563477 0.61016499 0.19128702 -2000.7586 0 202700 -2000.7586 -2000.7586 0.21295382 0.16884095 0.59922604 -0.12920552 -2000.7586 0 202800 -2000.7586 -2000.7586 0.057152869 0.013184677 0.11936331 0.038910622 -2000.7586 0 202900 -2000.7586 -2000.7586 0.00060425984 0.00017327854 0.0012913989 0.0003481021 -2000.7586 0 203000 -2000.7586 -2000.7586 3.3014157e-06 2.2924896e-05 -5.4333528e-05 4.1312879e-05 -2000.7586 0 203076 -2000.7586 -2000.7586 -6.0749108e-08 4.3028564e-08 -1.2821241e-08 -2.1245465e-07 -2000.7586 0 Loop time of 2.43444 on 1 procs for 1054 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 = -2000.5856724 -2000.75857556 -2000.75857556 Force two-norm initial, final = 21.3629 2.32647e-10 Force max component initial, final = 20.1266 1.52862e-10 Final line search alpha, max atom move = 1 1.52862e-10 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8672 | 1.8672 | 1.8672 | 0.0 | 76.70 Neigh | 0.26757 | 0.26757 | 0.26757 | 0.0 | 10.99 Comm | 0.091536 | 0.091536 | 0.091536 | 0.0 | 3.76 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.05 Other | | 0.2067 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 236 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203076 -2001.9663 -2001.9663 -8433.1801 -4079.52 2546.7743 -23766.795 -2001.9663 0 203100 -2002.0776 -2002.0776 1918.911 4216.5589 -1169.65 2709.8243 -2002.0776 0 203200 -2002.0916 -2002.0916 -29.73191 17.950939 -27.35231 -79.79436 -2002.0916 0 203300 -2002.0916 -2002.0916 5.2676491 -24.73184 -20.896388 61.431175 -2002.0916 0 203400 -2002.0917 -2002.0917 -0.020832679 0.51575161 -0.22004499 -0.35820466 -2002.0917 0 203500 -2002.0917 -2002.0917 0.062000197 -0.031754809 0.68073207 -0.46297667 -2002.0917 0 203600 -2002.0917 -2002.0917 -0.026740064 -0.026359594 -0.020459061 -0.033401537 -2002.0917 0 203700 -2002.0917 -2002.0917 0.00079067277 0.00061219733 0.00086950179 0.00089031918 -2002.0917 0 203800 -2002.0917 -2002.0917 3.2151716e-07 3.7240919e-07 2.2999523e-07 3.6214704e-07 -2002.0917 0 203900 -2002.0917 -2002.0917 4.1716897e-08 3.5560759e-07 -1.2777906e-07 -1.0267784e-07 -2002.0917 0 Loop time of 2.2132 on 1 procs for 824 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 = -2001.96631511 -2002.09165177 -2002.09165177 Force two-norm initial, final = 18.406 2.89141e-10 Force max component initial, final = 17.089 2.55568e-10 Final line search alpha, max atom move = 1 2.55568e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4998 | 1.4998 | 1.4998 | 0.0 | 67.76 Neigh | 0.4419 | 0.4419 | 0.4419 | 0.0 | 19.97 Comm | 0.10472 | 0.10472 | 0.10472 | 0.0 | 4.73 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.05 Other | | 0.1656 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 218 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203900 -2002.9587 -2002.9587 -6077.3305 -5478.8842 3938.0591 -16691.166 -2002.9587 0 204000 -2003.0196 -2003.0196 -211.9806 -464.04571 227.87899 -399.77507 -2003.0196 0 204100 -2003.0199 -2003.0199 -9.5157877 -12.93516 -11.260014 -4.3521889 -2003.0199 0 204200 -2003.02 -2003.02 4.9330402 2.3439772 11.292982 1.1621619 -2003.02 0 204300 -2003.02 -2003.02 18.269296 21.944453 17.788345 15.075091 -2003.02 0 204400 -2003.02 -2003.02 -0.0085728224 0.076797201 -0.014355127 -0.088160542 -2003.02 0 204465 -2003.02 -2003.02 0.044740427 -0.038746175 0.034509321 0.13845813 -2003.02 0 Loop time of 1.09442 on 1 procs for 565 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.9587184 -2003.01996099 -2003.01996099 Force two-norm initial, final = 13.598 0.000114367 Force max component initial, final = 11.996 9.95189e-05 Final line search alpha, max atom move = 1 9.95189e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76378 | 0.76378 | 0.76378 | 0.0 | 69.79 Neigh | 0.18708 | 0.18708 | 0.18708 | 0.0 | 17.09 Comm | 0.044647 | 0.044647 | 0.044647 | 0.0 | 4.08 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.05 Other | | 0.09819 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 170 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204465 -2003.4092 -2003.4092 -2779.384 -6507.4868 5483.5457 -7314.2108 -2003.4092 0 204500 -2003.4204 -2003.4204 62.295594 128.11202 -636.74841 695.52317 -2003.4204 0 204600 -2003.4211 -2003.4211 -31.705211 -168.09434 192.8631 -119.88439 -2003.4211 0 204700 -2003.4211 -2003.4211 3.3122368 28.373544 -16.774172 -1.6626611 -2003.4211 0 204800 -2003.4211 -2003.4211 6.4566439 2.0949912 -2.098345 19.373286 -2003.4211 0 204900 -2003.4211 -2003.4211 1.5985081 -1.1041856 2.8658425 3.0338673 -2003.4211 0 205000 -2003.4211 -2003.4211 0.34389023 -0.22680441 0.011961261 1.2465138 -2003.4211 0 205100 -2003.4211 -2003.4211 -0.08837694 -0.27343164 0.027891522 -0.019590704 -2003.4211 0 205200 -2003.4211 -2003.4211 0.0048925062 0.0022899165 0.00059417248 0.01179343 -2003.4211 0 205300 -2003.4211 -2003.4211 0.0045683422 0.0075821543 0.0046323715 0.0014905007 -2003.4211 0 205400 -2003.4211 -2003.4211 -6.1013969e-08 -4.1091349e-07 -1.4705394e-06 1.698411e-06 -2003.4211 0 205483 -2003.4211 -2003.4211 8.0289397e-08 1.526969e-07 5.3392477e-08 3.4778815e-08 -2003.4211 0 Loop time of 2.42737 on 1 procs for 1018 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 = -2003.40915183 -2003.42109905 -2003.42109905 Force two-norm initial, final = 8.26908 1.23206e-10 Force max component initial, final = 5.25512 1.09715e-10 Final line search alpha, max atom move = 1 1.09715e-10 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8833 | 1.8833 | 1.8833 | 0.0 | 77.59 Neigh | 0.23876 | 0.23876 | 0.23876 | 0.0 | 9.84 Comm | 0.071956 | 0.071956 | 0.071956 | 0.0 | 2.96 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.05 Other | | 0.232 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 184 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 : 205483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205483 -2003.3021 -2003.3021 785.30533 -6636.5546 6599.948 2392.5226 -2003.3021 0 205500 -2003.3042 -2003.3042 -56.887156 -32.732592 -92.028033 -45.900843 -2003.3042 0 205600 -2003.3043 -2003.3043 -5.5819577 -14.673142 15.015795 -17.088526 -2003.3043 0 205700 -2003.3043 -2003.3043 4.6796436 7.9244375 6.1396892 -0.025195856 -2003.3043 0 205800 -2003.3043 -2003.3043 -1.5995473 1.613378 -0.63005768 -5.7819623 -2003.3043 0 205900 -2003.3043 -2003.3043 0.029680662 0.028473784 0.0078387611 0.05272944 -2003.3043 0 206000 -2003.3043 -2003.3043 -0.0082375318 -0.0082031568 -0.015136955 -0.0013724837 -2003.3043 0 206031 -2003.3043 -2003.3043 0.0028158206 0.0014766392 0.00033149068 0.0066393319 -2003.3043 0 Loop time of 1.22684 on 1 procs for 548 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 = -2003.30209582 -2003.30433618 -2003.30433618 Force two-norm initial, final = 6.96631 8.28164e-06 Force max component initial, final = 4.76761 4.76952e-06 Final line search alpha, max atom move = 1 4.76952e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95105 | 0.95105 | 0.95105 | 0.0 | 77.52 Neigh | 0.11642 | 0.11642 | 0.11642 | 0.0 | 9.49 Comm | 0.03741 | 0.03741 | 0.03741 | 0.0 | 3.05 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.05 Other | | 0.1211 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206031 -2002.6788 -2002.6788 4432.5945 935.63515 474.66574 11887.483 -2002.6788 0 206100 -2002.7054 -2002.7054 -345.23619 -584.80777 234.56028 -685.46107 -2002.7054 0 206200 -2002.7057 -2002.7057 6.5653544 4.7573312 9.9728837 4.9658484 -2002.7057 0 206300 -2002.7057 -2002.7057 -4.5872422 -2.3181325 -3.0060578 -8.4375362 -2002.7057 0 206400 -2002.7057 -2002.7057 -0.49439351 -0.8686256 -0.38084858 -0.23370635 -2002.7057 0 206500 -2002.7057 -2002.7057 0.27859805 0.42455286 0.15509271 0.25614856 -2002.7057 0 206600 -2002.7057 -2002.7057 0.049870063 0.056020301 0.021835653 0.071754235 -2002.7057 0 206613 -2002.7057 -2002.7057 -0.011370555 -0.0058991846 -0.029717808 0.001505326 -2002.7057 0 Loop time of 1.60742 on 1 procs for 582 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 = -2002.67881613 -2002.70567282 -2002.70567282 Force two-norm initial, final = 9.07882 2.66475e-05 Force max component initial, final = 8.54011 2.13546e-05 Final line search alpha, max atom move = 1 2.13546e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1229 | 1.1229 | 1.1229 | 0.0 | 69.86 Neigh | 0.32719 | 0.32719 | 0.32719 | 0.0 | 20.35 Comm | 0.043558 | 0.043558 | 0.043558 | 0.0 | 2.71 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.04 Other | | 0.113 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 160 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206613 -2002.0697 -2002.0697 4242.2778 -5717.3437 6309.1445 12135.033 -2002.0697 0 206700 -2002.0987 -2002.0987 -95.969611 -294.24191 62.702901 -56.369828 -2002.0987 0 206800 -2002.0989 -2002.0989 0.96637284 1.2607649 1.782041 -0.14368743 -2002.0989 0 206900 -2002.0989 -2002.0989 12.721383 1.1522285 24.022105 12.989815 -2002.0989 0 207000 -2002.0989 -2002.0989 0.53771745 -2.0954061 -0.1838661 3.8924246 -2002.0989 0 207051 -2002.0989 -2002.0989 -0.83926414 -0.51539915 -0.89985842 -1.1025348 -2002.0989 0 Loop time of 0.861617 on 1 procs for 438 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 = -2002.06965759 -2002.09887265 -2002.09887265 Force two-norm initial, final = 11.0914 0.00125367 Force max component initial, final = 8.71968 0.000792182 Final line search alpha, max atom move = 1 0.000792182 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5883 | 0.5883 | 0.5883 | 0.0 | 68.28 Neigh | 0.16155 | 0.16155 | 0.16155 | 0.0 | 18.75 Comm | 0.03509 | 0.03509 | 0.03509 | 0.0 | 4.07 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.06 Other | | 0.07608 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 150 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207051 -2001.2844 -2001.2844 5700.8193 -4905.6621 6085.7416 15922.378 -2001.2844 0 207100 -2001.3293 -2001.3293 -465.67619 -24.717482 -778.28827 -594.0228 -2001.3293 0 207200 -2001.3312 -2001.3312 10.681202 18.547207 -17.182634 30.679035 -2001.3312 0 207300 -2001.3312 -2001.3312 14.899683 42.754723 4.9077213 -2.9633949 -2001.3312 0 207400 -2001.3312 -2001.3312 -2.2312431 -4.4422335 -1.700303 -0.55119281 -2001.3312 0 207500 -2001.3312 -2001.3312 -1.3029879 -0.14156118 -1.1793541 -2.5880485 -2001.3312 0 207600 -2001.3312 -2001.3312 0.19149781 0.15758864 0.29406813 0.12283665 -2001.3312 0 207700 -2001.3312 -2001.3312 -0.2953886 -0.44830575 -0.064606895 -0.37325315 -2001.3312 0 207800 -2001.3312 -2001.3312 -9.3698129e-06 -0.0015454367 0.00094758272 0.00056974457 -2001.3312 0 207900 -2001.3312 -2001.3312 2.5133918e-07 1.9404117e-07 3.3799003e-07 2.2198634e-07 -2001.3312 0 208000 -2001.3312 -2001.3312 -2.9819097e-08 -5.490798e-08 -9.3154498e-09 -2.523386e-08 -2001.3312 0 208012 -2001.3312 -2001.3312 -6.203188e-08 -5.3298952e-08 -1.0333128e-07 -2.9465408e-08 -2001.3312 0 Loop time of 1.62871 on 1 procs for 961 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 = -2001.28442333 -2001.33119349 -2001.33119349 Force two-norm initial, final = 13.3481 8.93408e-11 Force max component initial, final = 11.4433 7.42748e-11 Final line search alpha, max atom move = 1 7.42748e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2262 | 1.2262 | 1.2262 | 0.0 | 75.29 Neigh | 0.18601 | 0.18601 | 0.18601 | 0.0 | 11.42 Comm | 0.063073 | 0.063073 | 0.063073 | 0.0 | 3.87 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.06 Other | | 0.1522 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 174 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208012 -2000.4932 -2000.4932 5839.3334 -4224.8827 5401.7155 16341.167 -2000.4932 0 208100 -2000.542 -2000.542 -472.42112 -756.08028 -552.98061 -108.20246 -2000.542 0 208200 -2000.5425 -2000.5425 22.532119 -30.445561 83.005169 15.036748 -2000.5425 0 208300 -2000.5425 -2000.5425 12.01439 29.05642 -26.498406 33.485158 -2000.5425 0 208400 -2000.5425 -2000.5425 1.9273386 -1.5684474 4.2140797 3.1363834 -2000.5425 0 208500 -2000.5425 -2000.5425 -0.55884506 0.30246851 0.061536364 -2.04054 -2000.5425 0 208600 -2000.5425 -2000.5425 0.11231084 0.45104439 -0.011545206 -0.10256667 -2000.5425 0 208700 -2000.5425 -2000.5425 0.0012778532 -0.023762751 0.021205645 0.0063906655 -2000.5425 0 208800 -2000.5425 -2000.5425 -3.9540819e-06 -2.5307935e-05 -1.7989021e-05 3.1434711e-05 -2000.5425 0 208900 -2000.5425 -2000.5425 -5.9006848e-08 -6.2334341e-08 -3.7178507e-08 -7.7507694e-08 -2000.5425 0 208924 -2000.5425 -2000.5425 -2.7584539e-08 -4.731872e-08 -4.1403163e-08 5.9682677e-09 -2000.5425 0 Loop time of 1.56226 on 1 procs for 912 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 = -2000.49324599 -2000.54249723 -2000.54249723 Force two-norm initial, final = 13.3772 7.44771e-11 Force max component initial, final = 11.7474 3.40308e-11 Final line search alpha, max atom move = 1 3.40308e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1563 | 1.1563 | 1.1563 | 0.0 | 74.01 Neigh | 0.20056 | 0.20056 | 0.20056 | 0.0 | 12.84 Comm | 0.061444 | 0.061444 | 0.061444 | 0.0 | 3.93 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.06 Other | | 0.1428 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 188 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 : 208924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208924 -1999.7833 -1999.7833 5327.4625 -3462.6484 4470.0097 14975.026 -1999.7833 0 209000 -1999.8235 -1999.8235 -508.48807 574.84823 -1185.1927 -915.11976 -1999.8235 0 209100 -1999.824 -1999.824 -3.4042302 -30.385443 -0.53991445 20.712666 -1999.824 0 209200 -1999.824 -1999.824 -1.2521268 -1.6341372 2.2021471 -4.3243902 -1999.824 0 209300 -1999.824 -1999.824 7.1326282 1.7493392 -4.2854154 23.933961 -1999.824 0 209400 -1999.824 -1999.824 -1.4170657 -0.64733215 -1.2752874 -2.3285775 -1999.824 0 209500 -1999.824 -1999.824 -0.84146119 -0.24836901 -1.807424 -0.46859055 -1999.824 0 209600 -1999.824 -1999.824 0.00076410179 0.00077999667 0.00063120973 0.00088109898 -1999.824 0 209700 -1999.824 -1999.824 4.0735587e-06 3.9326503e-06 3.9971548e-06 4.2908709e-06 -1999.824 0 209743 -1999.824 -1999.824 -8.0919781e-08 -9.3380815e-08 -1.6449904e-09 -1.4773354e-07 -1999.824 0 Loop time of 1.46528 on 1 procs for 819 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 = -1999.78330272 -1999.82404754 -1999.82404754 Force two-norm initial, final = 12.0934 1.75392e-10 Force max component initial, final = 10.7683 1.06229e-10 Final line search alpha, max atom move = 1 1.06229e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1121 | 1.1121 | 1.1121 | 0.0 | 75.90 Neigh | 0.15829 | 0.15829 | 0.15829 | 0.0 | 10.80 Comm | 0.056143 | 0.056143 | 0.056143 | 0.0 | 3.83 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.06 Other | | 0.1377 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 146 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 : 209743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209743 -1999.2005 -1999.2005 4483.2183 -2599.5106 3526.7608 12522.405 -1999.2005 0 209800 -1999.228 -1999.228 -106.71996 -106.55943 -122.63347 -90.966972 -1999.228 0 209900 -1999.2287 -1999.2287 -182.70211 -84.970779 -234.92157 -228.21399 -1999.2287 0 210000 -1999.2287 -1999.2287 -13.088018 -15.385291 -46.759534 22.88077 -1999.2287 0 210100 -1999.2287 -1999.2287 -0.79524663 0.41013363 -1.5710671 -1.2248064 -1999.2287 0 210200 -1999.2287 -1999.2287 -0.51638085 -0.6781277 -0.52184603 -0.34916881 -1999.2287 0 210300 -1999.2287 -1999.2287 0.011056613 0.016977553 0.017809343 -0.0016170563 -1999.2287 0 210400 -1999.2287 -1999.2287 -0.01466709 -0.023794086 -0.028787611 0.0085804268 -1999.2287 0 210500 -1999.2287 -1999.2287 -0.00010411749 -7.1736483e-05 -5.6200348e-05 -0.00018441564 -1999.2287 0 210600 -1999.2287 -1999.2287 -2.6348362e-07 1.472886e-06 -9.8254463e-07 -1.2807922e-06 -1999.2287 0 210682 -1999.2287 -1999.2287 3.5508232e-08 3.2598933e-08 -1.3936377e-08 8.786214e-08 -1999.2287 0 Loop time of 2.52726 on 1 procs for 939 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 = -1999.20050495 -1999.22871418 -1999.22871418 Force two-norm initial, final = 10.0208 8.2153e-11 Force max component initial, final = 9.00698 6.31948e-11 Final line search alpha, max atom move = 1 6.31948e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9315 | 1.9315 | 1.9315 | 0.0 | 76.43 Neigh | 0.19267 | 0.19267 | 0.19267 | 0.0 | 7.62 Comm | 0.10914 | 0.10914 | 0.10914 | 0.0 | 4.32 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.04 Other | | 0.2926 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 135 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 : 210682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210682 -1998.771 -1998.771 3340.5296 -1796.2709 2535.1473 9282.7124 -1998.771 0 210700 -1998.7845 -1998.7845 -174.8149 -906.99819 -922.47542 1305.0289 -1998.7845 0 210800 -1998.7866 -1998.7866 79.402764 -33.985857 123.64367 148.55048 -1998.7866 0 210900 -1998.7866 -1998.7866 4.6373617 1.2922975 8.4933918 4.1263958 -1998.7866 0 211000 -1998.7866 -1998.7866 -0.19127039 2.3933561 -3.0123478 0.045180566 -1998.7866 0 211100 -1998.7866 -1998.7866 -0.24396076 -0.47804628 -1.7187838 1.4649478 -1998.7866 0 211200 -1998.7866 -1998.7866 -0.12495411 0.050461043 0.013608336 -0.4389317 -1998.7866 0 211300 -1998.7866 -1998.7866 -0.00028846999 -0.00049332341 -0.001265819 0.00089373247 -1998.7866 0 211400 -1998.7866 -1998.7866 4.784968e-07 -2.5579915e-05 -1.0516207e-05 3.7531612e-05 -1998.7866 0 211500 -1998.7866 -1998.7866 -1.3536358e-07 -3.3753484e-07 2.7995087e-08 -9.6550976e-08 -1998.7866 0 211516 -1998.7866 -1998.7866 6.1361388e-08 1.2153783e-08 1.3638533e-07 3.5545051e-08 -1998.7866 0 Loop time of 1.77118 on 1 procs for 834 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 = -1998.77097483 -1998.78664309 -1998.78664309 Force two-norm initial, final = 7.39629 1.06528e-10 Force max component initial, final = 6.67824 9.81337e-11 Final line search alpha, max atom move = 1 9.81337e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3233 | 1.3233 | 1.3233 | 0.0 | 74.71 Neigh | 0.18206 | 0.18206 | 0.18206 | 0.0 | 10.28 Comm | 0.063843 | 0.063843 | 0.063843 | 0.0 | 3.60 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.02 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.06 Other | | 0.2007 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 136 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211516 -1998.5049 -1998.5049 1940.9343 -1188.5025 1375.3212 5635.9842 -1998.5049 0 211600 -1998.5109 -1998.5109 -182.07756 -165.24065 -233.15096 -147.84106 -1998.5109 0 211700 -1998.511 -1998.511 -6.5446034 1.8063161 -19.376129 -2.0639975 -1998.511 0 211800 -1998.511 -1998.511 2.8247424 1.003974 5.9477633 1.5224901 -1998.511 0 211900 -1998.511 -1998.511 0.52066772 0.21471337 1.1754053 0.17188446 -1998.511 0 212000 -1998.511 -1998.511 0.2267667 0.42392577 -0.027907533 0.28428185 -1998.511 0 212100 -1998.511 -1998.511 -0.014999383 -0.073365175 0.050429258 -0.022062232 -1998.511 0 212200 -1998.511 -1998.511 0.048045893 0.0567549 0.027049276 0.060333502 -1998.511 0 212300 -1998.511 -1998.511 -1.472897e-06 -2.4706991e-05 2.7618879e-05 -7.3305789e-06 -1998.511 0 212400 -1998.511 -1998.511 -1.8720417e-06 -2.4728111e-06 -8.3686909e-07 -2.3064449e-06 -1998.511 0 212459 -1998.511 -1998.511 2.0576988e-08 3.0055684e-08 3.0995215e-08 6.8006478e-10 -1998.511 0 Loop time of 2.9404 on 1 procs for 943 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 = -1998.50493598 -1998.51097184 -1998.51097184 Force two-norm initial, final = 4.48337 4.58761e-11 Force max component initial, final = 4.05537 2.23046e-11 Final line search alpha, max atom move = 1 2.23046e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2589 | 2.2589 | 2.2589 | 0.0 | 76.82 Neigh | 0.18812 | 0.18812 | 0.18812 | 0.0 | 6.40 Comm | 0.1935 | 0.1935 | 0.1935 | 0.0 | 6.58 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.04 Other | | 0.2986 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212459 -1998.4077 -1998.4077 689.96476 -425.37252 448.44085 2046.8259 -1998.4077 0 212500 -1998.4085 -1998.4085 1.5427514 88.042947 -197.35391 113.93921 -1998.4085 0 212600 -1998.4085 -1998.4085 -0.15751066 -12.828583 7.1963126 5.1597387 -1998.4085 0 212700 -1998.4085 -1998.4085 -9.5182189 -8.3333403 -13.115739 -7.1055774 -1998.4085 0 212794 -1998.4085 -1998.4085 -0.11624533 -0.019607699 0.2507773 -0.57990558 -1998.4085 0 Loop time of 0.754006 on 1 procs for 335 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 = -1998.40768095 -1998.40852 -1998.40852 Force two-norm initial, final = 1.62433 0.00064956 Force max component initial, final = 1.47294 0.000417311 Final line search alpha, max atom move = 1 0.000417311 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51533 | 0.51533 | 0.51533 | 0.0 | 68.35 Neigh | 0.14271 | 0.14271 | 0.14271 | 0.0 | 18.93 Comm | 0.028116 | 0.028116 | 0.028116 | 0.0 | 3.73 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.06 Other | | 0.06735 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 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 : 212794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212794 -1998.4794 -1998.4794 -455.45207 240.57445 -215.20118 -1391.7295 -1998.4794 0 212800 -1998.4797 -1998.4797 -202.41514 -19.029984 -555.13296 -33.082464 -1998.4797 0 212900 -1998.4798 -1998.4798 11.714514 29.469689 -3.8843599 9.5582116 -1998.4798 0 213000 -1998.4798 -1998.4798 -0.62669803 -0.45315337 0.03590174 -1.4628425 -1998.4798 0 213100 -1998.4798 -1998.4798 -0.83370141 -1.3159316 -0.15379195 -1.0313807 -1998.4798 0 213200 -1998.4798 -1998.4798 -0.05338067 -0.13268598 -0.039665993 0.012209963 -1998.4798 0 213208 -1998.4798 -1998.4798 -0.021460539 -0.070517949 -0.085197463 0.091333795 -1998.4798 0 Loop time of 1.34731 on 1 procs for 414 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 = -1998.4794087 -1998.47977694 -1998.47977694 Force two-norm initial, final = 1.08234 0.000169302 Force max component initial, final = 1.00156 6.57286e-05 Final line search alpha, max atom move = 1 6.57286e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94982 | 0.94982 | 0.94982 | 0.0 | 70.50 Neigh | 0.22582 | 0.22582 | 0.22582 | 0.0 | 16.76 Comm | 0.0626 | 0.0626 | 0.0626 | 0.0 | 4.65 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.04 Other | | 0.1084 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213208 -1998.7209 -1998.7209 -1743.5489 932.48673 -1272.7984 -4890.3352 -1998.7209 0 213300 -1998.7254 -1998.7254 -58.975025 -82.323213 -49.65426 -44.947602 -1998.7254 0 213400 -1998.7255 -1998.7255 4.2934952 3.0970621 3.998212 5.7852116 -1998.7255 0 213500 -1998.7255 -1998.7255 -0.014349721 2.7245858 -0.33417393 -2.433461 -1998.7255 0 213600 -1998.7255 -1998.7255 -0.011062746 -0.12114792 0.16038377 -0.072424086 -1998.7255 0 213700 -1998.7255 -1998.7255 -0.0088944947 -0.073336232 0.10816385 -0.061511099 -1998.7255 0 213800 -1998.7255 -1998.7255 -0.0042061996 -0.024992088 0.0058522445 0.0065212449 -1998.7255 0 213900 -1998.7255 -1998.7255 -0.02864842 -0.041187672 -0.043344202 -0.0014133857 -1998.7255 0 214000 -1998.7255 -1998.7255 -5.0226914e-05 -8.4898573e-05 -8.0266451e-05 1.4484284e-05 -1998.7255 0 214100 -1998.7255 -1998.7255 -2.2546325e-07 1.7086838e-07 -6.7526747e-07 -1.7199066e-07 -1998.7255 0 214137 -1998.7255 -1998.7255 1.0829499e-07 1.4701354e-07 -8.2301991e-08 2.6017343e-07 -1998.7255 0 Loop time of 1.52358 on 1 procs for 929 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 = -1998.72090058 -1998.72546999 -1998.72546999 Force two-norm initial, final = 3.88005 2.79832e-10 Force max component initial, final = 3.51924 1.87231e-10 Final line search alpha, max atom move = 1 1.87231e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2008 | 1.2008 | 1.2008 | 0.0 | 78.82 Neigh | 0.11008 | 0.11008 | 0.11008 | 0.0 | 7.23 Comm | 0.054322 | 0.054322 | 0.054322 | 0.0 | 3.57 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.06 Other | | 0.1572 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62573 ave 62573 max 62573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62573 Ave neighs/atom = 539.422 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 : 214137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214137 -1999.1272 -1999.1272 -2797.6352 1780.9357 -2119.9149 -8053.9263 -1999.1272 0 214200 -1999.1397 -1999.1397 217.14978 214.55703 54.506737 382.38556 -1999.1397 0 214300 -1999.1399 -1999.1399 -6.9807476 2.2844052 -40.39431 17.167662 -1999.1399 0 214400 -1999.14 -1999.14 22.278407 18.672406 28.899631 19.263183 -1999.14 0 214500 -1999.14 -1999.14 -0.96019916 -1.1342188 -0.92671292 -0.81966576 -1999.14 0 214600 -1999.14 -1999.14 -1.7405954 -3.0577387 -1.1483995 -1.0156479 -1999.14 0 214700 -1999.14 -1999.14 -7.7470817e-05 0.00019759615 0.00060794819 -0.0010379568 -1999.14 0 214800 -1999.14 -1999.14 -2.8532665e-07 1.0011739e-07 -1.0796515e-06 1.2355418e-07 -1999.14 0 214821 -1999.14 -1999.14 4.8429049e-06 1.4834238e-05 -2.9181835e-06 2.6126601e-06 -1999.14 0 Loop time of 1.22286 on 1 procs for 684 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.12716676 -1999.13995182 -1999.13995182 Force two-norm initial, final = 6.43306 1.11703e-08 Force max component initial, final = 5.79532 1.06722e-08 Final line search alpha, max atom move = 1 1.06722e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91461 | 0.91461 | 0.91461 | 0.0 | 74.79 Neigh | 0.14614 | 0.14614 | 0.14614 | 0.0 | 11.95 Comm | 0.047137 | 0.047137 | 0.047137 | 0.0 | 3.85 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.06 Other | | 0.114 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62589 ave 62589 max 62589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62589 Ave neighs/atom = 539.56 Neighbor list builds = 128 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214821 -1999.686 -1999.686 -3882.1892 2278.1136 -2979.9593 -10944.722 -1999.686 0 214900 -1999.7099 -1999.7099 -101.66339 -98.797577 -7.2414259 -198.95117 -1999.7099 0 215000 -1999.7101 -1999.7101 -10.827991 -62.049234 19.865066 9.7001958 -1999.7101 0 215100 -1999.7101 -1999.7101 -5.766923 -22.007265 36.318037 -31.611541 -1999.7101 0 215200 -1999.7101 -1999.7101 0.85907017 2.0677213 1.9566821 -1.447193 -1999.7101 0 215300 -1999.7101 -1999.7101 -0.70102443 1.998674 3.5639205 -7.6656678 -1999.7101 0 215400 -1999.7101 -1999.7101 0.01412382 -0.044714292 0.0077347115 0.079351041 -1999.7101 0 215500 -1999.7101 -1999.7101 -0.0081631438 -0.024789429 -0.087375104 0.087675102 -1999.7101 0 215600 -1999.7101 -1999.7101 -0.025504917 -0.07883838 0.045814666 -0.043491037 -1999.7101 0 215700 -1999.7101 -1999.7101 -6.7895056e-05 -0.0005082902 -0.00010517483 0.00040977986 -1999.7101 0 215800 -1999.7101 -1999.7101 -3.5252036e-05 -3.5894164e-05 -1.2786221e-05 -5.7075724e-05 -1999.7101 0 215871 -1999.7101 -1999.7101 1.1616925e-06 2.0843425e-07 3.1302937e-06 1.4634964e-07 -1999.7101 0 Loop time of 1.81739 on 1 procs for 1050 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 = -1999.68602737 -1999.71006816 -1999.71006816 Force two-norm initial, final = 8.74032 2.26526e-09 Force max component initial, final = 7.87426 2.25172e-09 Final line search alpha, max atom move = 1 2.25172e-09 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4494 | 1.4494 | 1.4494 | 0.0 | 79.75 Neigh | 0.12946 | 0.12946 | 0.12946 | 0.0 | 7.12 Comm | 0.062713 | 0.062713 | 0.062713 | 0.0 | 3.45 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.06 Other | | 0.1745 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 116 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215871 -2000.3751 -2000.3751 -4764.5763 2886.5378 -3859.7992 -13320.468 -2000.3751 0 215900 -2000.4078 -2000.4078 -1221.5266 -774.67773 128.06792 -3017.9701 -2000.4078 0 216000 -2000.4111 -2000.4111 -101.67964 -91.01295 -148.65545 -65.370507 -2000.4111 0 216100 -2000.4112 -2000.4112 -7.8312952 11.53612 -40.973031 5.9430257 -2000.4112 0 216200 -2000.4112 -2000.4112 3.8558156 1.7163326 5.61397 4.2371443 -2000.4112 0 216300 -2000.4112 -2000.4112 -2.0244318 -1.5094378 -2.3011998 -2.2626577 -2000.4112 0 216400 -2000.4112 -2000.4112 0.53375357 0.79221343 0.012571475 0.7964758 -2000.4112 0 216500 -2000.4112 -2000.4112 0.25299119 0.074456474 0.1097556 0.57476151 -2000.4112 0 216600 -2000.4112 -2000.4112 -0.22051017 -0.021210062 -0.60655548 -0.033764955 -2000.4112 0 216700 -2000.4112 -2000.4112 -0.0093849937 -0.010698984 -0.0067973709 -0.010658626 -2000.4112 0 216715 -2000.4112 -2000.4112 0.00087837744 0.0045533552 -0.001866992 -5.1230875e-05 -2000.4112 0 Loop time of 1.57515 on 1 procs for 844 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 = -2000.37510925 -2000.41116152 -2000.41116152 Force two-norm initial, final = 10.6935 3.55451e-06 Force max component initial, final = 9.58151 3.27415e-06 Final line search alpha, max atom move = 1 3.27415e-06 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1192 | 1.1192 | 1.1192 | 0.0 | 71.06 Neigh | 0.24199 | 0.24199 | 0.24199 | 0.0 | 15.36 Comm | 0.072328 | 0.072328 | 0.072328 | 0.0 | 4.59 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.06 Other | | 0.1405 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62589 ave 62589 max 62589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62589 Ave neighs/atom = 539.56 Neighbor list builds = 180 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216715 -2001.1516 -2001.1516 -5293.6846 3549.8338 -4629.1644 -14801.723 -2001.1516 0 216800 -2001.1955 -2001.1955 -1100.8723 -1138.8697 -1448.673 -715.07418 -2001.1955 0 216900 -2001.1965 -2001.1965 4.2181245 2.5479224 3.3605179 6.7459332 -2001.1965 0 217000 -2001.1965 -2001.1965 5.4274588 5.369078 29.897818 -18.984519 -2001.1965 0 217100 -2001.1965 -2001.1965 -5.1399649 -5.0122228 -5.7001637 -4.7075082 -2001.1965 0 217200 -2001.1965 -2001.1965 -0.054863206 0.028131021 -0.049815162 -0.14290548 -2001.1965 0 217300 -2001.1965 -2001.1965 0.0063856543 0.013531036 -0.0019014036 0.0075273311 -2001.1965 0 217400 -2001.1965 -2001.1965 0.00030412386 -9.3810705e-08 0.00097507942 -6.2614026e-05 -2001.1965 0 217500 -2001.1965 -2001.1965 -1.8509594e-07 -5.2810046e-08 -2.4411313e-07 -2.5836465e-07 -2001.1965 0 217525 -2001.1965 -2001.1965 -6.823083e-08 6.3408106e-09 -8.1910088e-08 -1.2912321e-07 -2001.1965 0 Loop time of 1.5039 on 1 procs for 810 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 = -2001.15161151 -2001.19646696 -2001.19646696 Force two-norm initial, final = 11.9953 3.42607e-10 Force max component initial, final = 10.6443 9.28606e-11 Final line search alpha, max atom move = 1 9.28606e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0653 | 1.0653 | 1.0653 | 0.0 | 70.83 Neigh | 0.22778 | 0.22778 | 0.22778 | 0.0 | 15.15 Comm | 0.05368 | 0.05368 | 0.05368 | 0.0 | 3.57 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.06 Other | | 0.1562 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62621 ave 62621 max 62621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62621 Ave neighs/atom = 539.836 Neighbor list builds = 164 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 : 217525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217525 -2001.9377 -2001.9377 -5129.6736 4363.5934 -5301.9834 -14450.631 -2001.9377 0 217600 -2001.9818 -2001.9818 78.04844 -787.98314 567.9162 454.21226 -2001.9818 0 217700 -2001.9824 -2001.9824 4.2569498 -22.28624 106.64013 -71.58304 -2001.9824 0 217800 -2001.9825 -2001.9825 -0.93321841 -20.931879 23.517999 -5.3857752 -2001.9825 0 217900 -2001.9825 -2001.9825 -6.5829608 -12.095391 -0.21189562 -7.4415956 -2001.9825 0 218000 -2001.9825 -2001.9825 -0.52727376 0.94517798 -0.50167193 -2.0253273 -2001.9825 0 218066 -2001.9825 -2001.9825 0.23569955 0.13333357 0.28281322 0.29095186 -2001.9825 0 Loop time of 1.07217 on 1 procs for 541 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 = -2001.93773711 -2001.9824641 -2001.9824641 Force two-norm initial, final = 12.0515 0.000342598 Force max component initial, final = 10.3889 0.000209186 Final line search alpha, max atom move = 1 0.000209186 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73031 | 0.73031 | 0.73031 | 0.0 | 68.12 Neigh | 0.21644 | 0.21644 | 0.21644 | 0.0 | 20.19 Comm | 0.041633 | 0.041633 | 0.041633 | 0.0 | 3.88 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.05 Other | | 0.08308 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62653 ave 62653 max 62653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62653 Ave neighs/atom = 540.112 Neighbor list builds = 197 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218066 -2002.6072 -2002.6072 -4288.1209 5012.0793 -5780.3222 -12096.12 -2002.6072 0 218100 -2002.6369 -2002.6369 592.65068 972.89423 881.99374 -76.935938 -2002.6369 0 218200 -2002.6388 -2002.6388 -146.01686 -295.78404 -65.35898 -76.907576 -2002.6388 0 218300 -2002.6389 -2002.6389 -8.2354343 -1.0199198 -16.899537 -6.7868457 -2002.6389 0 218400 -2002.6389 -2002.6389 -4.526371 -1.8375845 -0.71183846 -11.02969 -2002.6389 0 218500 -2002.6389 -2002.6389 -0.4640593 -1.4654184 -2.1329442 2.2061846 -2002.6389 0 218600 -2002.6389 -2002.6389 0.41021695 -0.60700314 0.59683857 1.2408154 -2002.6389 0 218700 -2002.6389 -2002.6389 -0.015825704 -0.019782111 -0.020353137 -0.0073418636 -2002.6389 0 218800 -2002.6389 -2002.6389 1.6476051e-05 -0.00012915779 -0.0011257527 0.0013043386 -2002.6389 0 218900 -2002.6389 -2002.6389 2.5344033e-07 5.1824105e-08 3.4779378e-07 3.607031e-07 -2002.6389 0 218934 -2002.6389 -2002.6389 2.9438036e-07 3.3858527e-07 -6.0937172e-08 6.0549298e-07 -2002.6389 0 Loop time of 1.52784 on 1 procs for 868 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 = -2002.60719066 -2002.6389048 -2002.6389048 Force two-norm initial, final = 10.7254 5.03416e-10 Force max component initial, final = 8.6939 4.35216e-10 Final line search alpha, max atom move = 1 4.35216e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1471 | 1.1471 | 1.1471 | 0.0 | 75.08 Neigh | 0.19196 | 0.19196 | 0.19196 | 0.0 | 12.56 Comm | 0.055562 | 0.055562 | 0.055562 | 0.0 | 3.64 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.06 Other | | 0.1321 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 146 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218934 -2002.9842 -2002.9842 -2193.9289 5700.0716 -5784.0107 -6497.8476 -2002.9842 0 219000 -2002.9942 -2002.9942 -48.603479 -51.820929 -81.298881 -12.690627 -2002.9942 0 219100 -2002.9944 -2002.9944 -35.920101 -53.22036 18.62612 -73.166062 -2002.9944 0 219200 -2002.9944 -2002.9944 -6.0836415 -17.97065 -7.743639 7.4633647 -2002.9944 0 219300 -2002.9944 -2002.9944 1.2965335 0.37465209 1.4565498 2.0583986 -2002.9944 0 219400 -2002.9944 -2002.9944 0.15973784 0.065557456 0.11867108 0.294985 -2002.9944 0 219500 -2002.9944 -2002.9944 0.032198522 0.013291376 0.035070404 0.048233787 -2002.9944 0 219600 -2002.9944 -2002.9944 -7.2691618e-07 -4.5747353e-06 -4.4507407e-06 6.8447275e-06 -2002.9944 0 219700 -2002.9944 -2002.9944 -2.4581599e-08 3.769643e-07 -3.2019726e-07 -1.3051184e-07 -2002.9944 0 219706 -2002.9944 -2002.9944 -1.555668e-07 -2.8438225e-08 -1.1401716e-07 -3.2424501e-07 -2002.9944 0 Loop time of 1.77637 on 1 procs for 772 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 = -2002.98423779 -2002.99444933 -2002.99444933 Force two-norm initial, final = 7.6631 3.1792e-10 Force max component initial, final = 4.66922 2.33006e-10 Final line search alpha, max atom move = 1 2.33006e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.41 | 1.41 | 1.41 | 0.0 | 79.38 Neigh | 0.16046 | 0.16046 | 0.16046 | 0.0 | 9.03 Comm | 0.053766 | 0.053766 | 0.053766 | 0.0 | 3.03 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.05 Other | | 0.151 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 134 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219706 -2002.8824 -2002.8824 1006.1752 5995.6249 -5344.3882 2367.2888 -2002.8824 0 219800 -2002.884 -2002.884 1.8076232 14.215566 1.1271517 -9.9198479 -2002.884 0 219900 -2002.884 -2002.884 -0.33698283 1.622621 -0.34326467 -2.2903048 -2002.884 0 220000 -2002.884 -2002.884 -0.33506423 0.38336294 -1.5922646 0.20370893 -2002.884 0 220100 -2002.884 -2002.884 0.30158148 -0.64524578 1.6690792 -0.11908897 -2002.884 0 220200 -2002.884 -2002.884 -0.0038606323 -0.014031506 0.046965803 -0.044516194 -2002.884 0 220300 -2002.884 -2002.884 -0.0014912962 -0.025584541 0.0089674812 0.012143171 -2002.884 0 220323 -2002.884 -2002.884 0.0030216089 0.012195978 -0.00010551945 -0.0030256315 -2002.884 0 Loop time of 1.16908 on 1 procs for 617 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 = -2002.88238847 -2002.88399183 -2002.88399183 Force two-norm initial, final = 6.03672 9.35406e-06 Force max component initial, final = 4.30786 8.76155e-06 Final line search alpha, max atom move = 1 8.76155e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91933 | 0.91933 | 0.91933 | 0.0 | 78.64 Neigh | 0.097131 | 0.097131 | 0.097131 | 0.0 | 8.31 Comm | 0.041877 | 0.041877 | 0.041877 | 0.0 | 3.58 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.06 Other | | 0.1099 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 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 : 220323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220323 -2002.2014 -2002.2014 4697.755 5735.719 -4450.2097 12807.756 -2002.2014 0 220400 -2002.2326 -2002.2326 -103.54872 -112.51416 -196.45416 -1.6778344 -2002.2326 0 220500 -2002.2332 -2002.2332 -0.89128689 -13.414389 7.963137 2.7773918 -2002.2332 0 220600 -2002.2332 -2002.2332 2.4008808 9.5061906 0.95620808 -3.2597561 -2002.2332 0 220700 -2002.2332 -2002.2332 -0.67981152 -0.67507478 -1.1266613 -0.23769847 -2002.2332 0 220800 -2002.2332 -2002.2332 0.71929863 1.0638368 1.1833027 -0.089243592 -2002.2332 0 220900 -2002.2332 -2002.2332 0.21876494 0.33219186 -0.37483045 0.6989334 -2002.2332 0 221000 -2002.2332 -2002.2332 -0.36437223 2.1407638 0.85355505 -4.0874355 -2002.2332 0 221100 -2002.2332 -2002.2332 0.0015411644 -0.025734448 0.026928644 0.0034292973 -2002.2332 0 221200 -2002.2332 -2002.2332 3.515962e-05 -4.2432478e-05 2.3384781e-05 0.00012452656 -2002.2332 0 221300 -2002.2332 -2002.2332 -3.1926238e-09 3.8689584e-08 1.3213813e-08 -6.1481268e-08 -2002.2332 0 221312 -2002.2332 -2002.2332 -1.202415e-08 1.4719963e-08 -7.9093434e-08 2.830102e-08 -2002.2332 0 Loop time of 1.84916 on 1 procs for 989 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.20144593 -2002.23320848 -2002.23320848 Force two-norm initial, final = 11.0646 8.99459e-11 Force max component initial, final = 9.20279 5.6852e-11 Final line search alpha, max atom move = 1 5.6852e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3737 | 1.3737 | 1.3737 | 0.0 | 74.29 Neigh | 0.22762 | 0.22762 | 0.22762 | 0.0 | 12.31 Comm | 0.071461 | 0.071461 | 0.071461 | 0.0 | 3.86 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.02 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.06 Other | | 0.175 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 188 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221312 -2001.0101 -2001.0101 8376.0826 4849.8024 -3181.8186 23460.264 -2001.0101 0 221400 -2001.1084 -2001.1084 17.492952 37.864227 86.296943 -71.682312 -2001.1084 0 221500 -2001.1092 -2001.1092 15.119635 -39.822273 60.782306 24.398874 -2001.1092 0 221600 -2001.1092 -2001.1092 -8.0593627 -3.7912153 -11.475717 -8.9111561 -2001.1092 0 221700 -2001.1092 -2001.1092 -0.82441121 -0.71933344 -0.67015184 -1.0837484 -2001.1092 0 221800 -2001.1092 -2001.1092 -0.41526349 0.10449061 -1.3171035 -0.033177555 -2001.1092 0 221900 -2001.1092 -2001.1092 0.038446618 0.016799613 0.067869217 0.030671024 -2001.1092 0 222000 -2001.1092 -2001.1092 9.6362277e-05 -1.8922201e-05 0.00012316755 0.00018484149 -2001.1092 0 222100 -2001.1092 -2001.1092 -3.9696411e-08 1.0239318e-07 -2.4947139e-07 2.7988972e-08 -2001.1092 0 222141 -2001.1092 -2001.1092 -6.7823093e-07 -1.5302143e-06 -4.2900365e-07 -7.5474815e-08 -2001.1092 0 Loop time of 1.5946 on 1 procs for 829 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.01011464 -2001.1092273 -2001.1092273 Force two-norm initial, final = 18.344 1.16914e-09 Force max component initial, final = 16.8605 1.10016e-09 Final line search alpha, max atom move = 1 1.10016e-09 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1496 | 1.1496 | 1.1496 | 0.0 | 72.09 Neigh | 0.23303 | 0.23303 | 0.23303 | 0.0 | 14.61 Comm | 0.063399 | 0.063399 | 0.063399 | 0.0 | 3.98 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.06 Other | | 0.1475 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 210 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222141 -1999.5158 -1999.5158 11066.023 3570.7567 -1928.4962 31555.809 -1999.5158 0 222200 -1999.6777 -1999.6777 667.86691 1222.4843 -634.94172 1416.0581 -1999.6777 0 222300 -1999.6839 -1999.6839 -91.187405 -233.60187 -79.755858 39.795507 -1999.6839 0 222400 -1999.684 -1999.684 -6.1067336 -6.851364 -7.8786374 -3.5901994 -1999.684 0 222500 -1999.684 -1999.684 0.52036146 1.102545 0.10231169 0.35622774 -1999.684 0 222600 -1999.684 -1999.684 0.040088222 0.068332313 0.037099169 0.014833183 -1999.684 0 222700 -1999.684 -1999.684 0.0034899245 0.0030009334 0.0023111473 0.0051576927 -1999.684 0 222800 -1999.684 -1999.684 0.00014127852 6.8319282e-05 6.8794497e-05 0.00028672179 -1999.684 0 222900 -1999.684 -1999.684 6.4431548e-06 2.0661383e-05 1.2701095e-05 -1.4033013e-05 -1999.684 0 222962 -1999.684 -1999.684 1.7212064e-07 -2.5794763e-08 2.1810888e-07 3.240478e-07 -1999.684 0 Loop time of 1.70544 on 1 procs for 821 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.51581351 -1999.68402138 -1999.68402138 Force two-norm initial, final = 24.1677 3.05009e-10 Force max component initial, final = 22.6872 2.32952e-10 Final line search alpha, max atom move = 1 2.32952e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2134 | 1.2134 | 1.2134 | 0.0 | 71.15 Neigh | 0.26014 | 0.26014 | 0.26014 | 0.0 | 15.25 Comm | 0.066277 | 0.066277 | 0.066277 | 0.0 | 3.89 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.06 Other | | 0.1644 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 218 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222962 -1997.9369 -1997.9369 12111.719 1943.0199 -999.26936 35391.407 -1997.9369 0 223000 -1998.1297 -1998.1297 364.64082 3886.149 -907.94193 -1884.2846 -1998.1297 0 223100 -1998.1411 -1998.1411 -348.73949 331.98341 -503.9663 -874.2356 -1998.1411 0 223200 -1998.1413 -1998.1413 -30.294703 14.998708 -82.036414 -23.846404 -1998.1413 0 223300 -1998.1413 -1998.1413 -4.8741939 -6.2423752 -5.5279205 -2.852286 -1998.1413 0 223400 -1998.1413 -1998.1413 -0.071337872 0.36022083 -0.3226678 -0.25156664 -1998.1413 0 223500 -1998.1413 -1998.1413 -0.1383049 -0.16178718 -0.13677559 -0.11635194 -1998.1413 0 223600 -1998.1413 -1998.1413 -0.010840946 0.01238521 -0.02692667 -0.017981377 -1998.1413 0 223700 -1998.1413 -1998.1413 -2.8044029e-06 -8.4266223e-05 -0.00040669695 0.00048254996 -1998.1413 0 223800 -1998.1413 -1998.1413 8.0287427e-08 8.4712128e-08 1.7675141e-07 -2.0601253e-08 -1998.1413 0 223819 -1998.1413 -1998.1413 5.5531153e-08 5.0681655e-08 5.0094532e-08 6.5817271e-08 -1998.1413 0 Loop time of 1.78874 on 1 procs for 857 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 = -1997.93687723 -1998.14130229 -1998.14130229 Force two-norm initial, final = 26.9409 8.10316e-11 Force max component initial, final = 25.4576 4.73393e-11 Final line search alpha, max atom move = 1 4.73393e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3002 | 1.3002 | 1.3002 | 0.0 | 72.69 Neigh | 0.25185 | 0.25185 | 0.25185 | 0.0 | 14.08 Comm | 0.066768 | 0.066768 | 0.066768 | 0.0 | 3.73 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.06 Other | | 0.1687 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 196 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223819 -1996.4159 -1996.4159 12098.953 571.01435 -327.77847 36053.623 -1996.4159 0 223900 -1996.621 -1996.621 -164.93782 935.46003 -164.35982 -1265.9137 -1996.621 0 224000 -1996.6224 -1996.6224 -84.048339 -82.023839 38.03029 -208.15147 -1996.6224 0 224100 -1996.6225 -1996.6225 -34.317537 -18.640146 -66.247191 -18.065275 -1996.6225 0 224200 -1996.6225 -1996.6225 8.2888376 9.1010752 10.072422 5.6930161 -1996.6225 0 224300 -1996.6225 -1996.6225 11.026317 5.4584462 29.62384 -2.0033345 -1996.6225 0 224400 -1996.6225 -1996.6225 0.16305516 0.36477585 0.16276552 -0.038375891 -1996.6225 0 224500 -1996.6225 -1996.6225 0.027046269 0.02585867 0.093864122 -0.038583985 -1996.6225 0 224600 -1996.6225 -1996.6225 0.00093793897 -0.0014796618 0.0049472097 -0.00065373095 -1996.6225 0 224700 -1996.6225 -1996.6225 0.00059982951 0.00055350284 0.00036578033 0.00088020536 -1996.6225 0 224781 -1996.6225 -1996.6225 -1.7481469e-07 2.4505659e-05 -1.7034582e-05 -7.9955214e-06 -1996.6225 0 Loop time of 1.98784 on 1 procs for 962 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.415942 -1996.62251223 -1996.62251223 Force two-norm initial, final = 27.3716 2.24081e-08 Force max component initial, final = 25.9486 1.76498e-08 Final line search alpha, max atom move = 1 1.76498e-08 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4501 | 1.4501 | 1.4501 | 0.0 | 72.95 Neigh | 0.27598 | 0.27598 | 0.27598 | 0.0 | 13.88 Comm | 0.072325 | 0.072325 | 0.072325 | 0.0 | 3.64 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.06 Other | | 0.1881 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 210 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224781 -1995.0279 -1995.0279 11349.375 -402.66967 -17.137973 34467.934 -1995.0279 0 224800 -1995.19 -1995.19 -1571.7762 5477.9586 -4280.391 -5912.8962 -1995.19 0 224900 -1995.2132 -1995.2132 -195.88772 -599.97139 -155.61761 167.92586 -1995.2132 0 225000 -1995.2136 -1995.2136 -6.5816671 95.256619 -178.30204 63.300423 -1995.2136 0 225100 -1995.2136 -1995.2136 0.98352253 16.700101 -2.6985835 -11.050949 -1995.2136 0 225200 -1995.2136 -1995.2136 16.297912 20.139546 27.755322 0.99886653 -1995.2136 0 225300 -1995.2136 -1995.2136 -0.25137406 -1.2261943 -0.42004449 0.89211665 -1995.2136 0 225400 -1995.2136 -1995.2136 -0.079538024 -0.18575578 -0.0037659156 -0.049092376 -1995.2136 0 225500 -1995.2136 -1995.2136 -0.00019702021 0.005732912 -0.0021932358 -0.0041307368 -1995.2136 0 225600 -1995.2136 -1995.2136 -5.691751e-06 -6.17594e-06 -5.6708484e-06 -5.2284645e-06 -1995.2136 0 225700 -1995.2136 -1995.2136 -6.3886702e-08 -6.2647488e-08 -2.6323639e-08 -1.0268898e-07 -1995.2136 0 225701 -1995.2136 -1995.2136 9.0764109e-08 2.4724418e-08 2.9862432e-07 -5.1056412e-08 -1995.2136 0 Loop time of 2.82028 on 1 procs for 920 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 = -1995.02794423 -1995.21360256 -1995.21360256 Force two-norm initial, final = 26.1297 2.22591e-10 Force max component initial, final = 24.822 2.15165e-10 Final line search alpha, max atom move = 1 2.15165e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0314 | 2.0314 | 2.0314 | 0.0 | 72.03 Neigh | 0.44082 | 0.44082 | 0.44082 | 0.0 | 15.63 Comm | 0.10118 | 0.10118 | 0.10118 | 0.0 | 3.59 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.04 Other | | 0.2454 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 225 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225701 -1993.8037 -1993.8037 10102.647 -1039.1017 113.01577 31234.026 -1993.8037 0 225800 -1993.9555 -1993.9555 -345.83283 7.068347 -412.09296 -632.47387 -1993.9555 0 225900 -1993.9566 -1993.9566 0.25039886 -7.4211653 -5.719947 13.892309 -1993.9566 0 226000 -1993.9566 -1993.9566 5.7016389 7.4720047 2.5884585 7.0444534 -1993.9566 0 226100 -1993.9566 -1993.9566 2.4668211 6.611501 4.1942369 -3.4052747 -1993.9566 0 226200 -1993.9566 -1993.9566 -0.059534574 -0.1662985 0.18426015 -0.19656536 -1993.9566 0 226300 -1993.9566 -1993.9566 -0.28033976 0.22524152 -0.66770584 -0.39855495 -1993.9566 0 226358 -1993.9566 -1993.9566 -0.10938086 -0.10106758 0.15532843 -0.38240344 -1993.9566 0 Loop time of 1.45972 on 1 procs for 657 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 = -1993.80367585 -1993.95661277 -1993.95661277 Force two-norm initial, final = 23.6759 0.000317901 Force max component initial, final = 22.5061 0.000275539 Final line search alpha, max atom move = 1 0.000275539 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9929 | 0.9929 | 0.9929 | 0.0 | 68.02 Neigh | 0.27487 | 0.27487 | 0.27487 | 0.0 | 18.83 Comm | 0.059207 | 0.059207 | 0.059207 | 0.0 | 4.06 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.06 Other | | 0.1317 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 225 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226358 -1992.7518 -1992.7518 8905.0478 -1167.5986 297.08704 27585.655 -1992.7518 0 226400 -1992.864 -1992.864 1526.2178 2702.8329 1898.317 -22.49647 -1992.864 0 226500 -1992.8701 -1992.8701 -429.16309 -464.4312 -151.67209 -671.38598 -1992.8701 0 226600 -1992.8703 -1992.8703 13.414167 -66.940881 -1.7813634 108.96475 -1992.8703 0 226700 -1992.8703 -1992.8703 -1.5444228 -0.91127539 -3.5741581 -0.1478351 -1992.8703 0 226800 -1992.8703 -1992.8703 0.55854206 7.3131225 -3.7045687 -1.9329276 -1992.8703 0 226900 -1992.8703 -1992.8703 1.8360346 0.13785021 2.5942585 2.775995 -1992.8703 0 226941 -1992.8703 -1992.8703 -0.44357604 -0.61738092 -0.56433254 -0.14901466 -1992.8703 0 Loop time of 1.36683 on 1 procs for 583 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.7518008 -1992.87033589 -1992.87033589 Force two-norm initial, final = 20.8932 0.000787686 Force max component initial, final = 19.888 0.000445348 Final line search alpha, max atom move = 1 0.000445348 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92948 | 0.92948 | 0.92948 | 0.0 | 68.00 Neigh | 0.25181 | 0.25181 | 0.25181 | 0.0 | 18.42 Comm | 0.053216 | 0.053216 | 0.053216 | 0.0 | 3.89 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.05 Other | | 0.1314 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 201 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226941 -1991.8684 -1991.8684 7358.6203 -1558.8609 284.74377 23349.978 -1991.8684 0 227000 -1991.9512 -1991.9512 189.6659 -9.4061245 283.36624 295.03759 -1991.9512 0 227100 -1991.9545 -1991.9545 -15.996507 -37.79407 -18.475071 8.2796207 -1991.9545 0 227200 -1991.9545 -1991.9545 -5.5732676 -7.687505 -9.0326627 0.00036484477 -1991.9545 0 227300 -1991.9545 -1991.9545 -0.87256693 -2.2979469 -0.67173806 0.3519842 -1991.9545 0 227400 -1991.9545 -1991.9545 -1.355075 -2.9178926 1.5448198 -2.6921522 -1991.9545 0 227500 -1991.9545 -1991.9545 0.034634077 0.00767165 0.043969466 0.052261116 -1991.9545 0 227600 -1991.9545 -1991.9545 -0.014143156 0.023055207 -0.025382889 -0.040101786 -1991.9545 0 227700 -1991.9545 -1991.9545 0.00034023754 0.00033099392 0.00033649056 0.00035322814 -1991.9545 0 227771 -1991.9545 -1991.9545 -1.6842192e-06 -7.8240955e-07 -2.5843528e-06 -1.6858953e-06 -1991.9545 0 Loop time of 2.10063 on 1 procs for 830 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 = -1991.86837309 -1991.95451493 -1991.95451493 Force two-norm initial, final = 17.7034 2.34146e-09 Force max component initial, final = 16.8425 1.86481e-09 Final line search alpha, max atom move = 1 1.86481e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4506 | 1.4506 | 1.4506 | 0.0 | 69.06 Neigh | 0.376 | 0.376 | 0.376 | 0.0 | 17.90 Comm | 0.087064 | 0.087064 | 0.087064 | 0.0 | 4.14 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.05 Other | | 0.1857 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 209 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227771 -1991.1456 -1991.1456 6068.7007 -1373.5254 305.35149 19274.276 -1991.1456 0 227800 -1991.2002 -1991.2002 -562.38156 1376.5263 -1066.9302 -1996.7408 -1991.2002 0 227900 -1991.2048 -1991.2048 -292.93192 -380.04808 -303.9908 -194.75688 -1991.2048 0 228000 -1991.205 -1991.205 -9.1104211 -92.231902 104.30476 -39.404125 -1991.205 0 228100 -1991.205 -1991.205 -10.003261 -0.16140091 -13.695416 -16.152965 -1991.205 0 228200 -1991.205 -1991.205 1.9448895 2.6309644 2.5055362 0.69816792 -1991.205 0 228300 -1991.205 -1991.205 -0.28604778 -0.092239215 -0.4805778 -0.28532632 -1991.205 0 228400 -1991.205 -1991.205 -0.032738163 -0.073787498 0.002515338 -0.026942329 -1991.205 0 228500 -1991.205 -1991.205 -0.00012648727 -0.013180642 -0.0092307347 0.022031915 -1991.205 0 228517 -1991.205 -1991.205 0.0018107109 0.00051313996 0.0031814547 0.0017375379 -1991.205 0 Loop time of 1.6692 on 1 procs for 746 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 = -1991.14562487 -1991.20497145 -1991.20497145 Force two-norm initial, final = 14.6091 2.66539e-06 Force max component initial, final = 13.9085 2.29651e-06 Final line search alpha, max atom move = 1 2.29651e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2572 | 1.2572 | 1.2572 | 0.0 | 75.32 Neigh | 0.17527 | 0.17527 | 0.17527 | 0.0 | 10.50 Comm | 0.060849 | 0.060849 | 0.060849 | 0.0 | 3.65 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.06 Other | | 0.1747 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 136 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228517 -1990.5764 -1990.5764 4608.6113 -1409.6542 148.49168 15086.996 -1990.5764 0 228600 -1990.6134 -1990.6134 -56.52246 -90.190404 -131.23067 51.853699 -1990.6134 0 228700 -1990.6136 -1990.6136 -14.673196 -13.687448 -6.4983053 -23.833836 -1990.6136 0 228800 -1990.6137 -1990.6137 -13.643038 16.744853 -15.179031 -42.494936 -1990.6137 0 228900 -1990.6137 -1990.6137 -9.9732059 -22.320025 -7.9774007 0.37780835 -1990.6137 0 229000 -1990.6137 -1990.6137 1.7035585 -1.6897146 1.5251007 5.2752895 -1990.6137 0 229100 -1990.6137 -1990.6137 -0.079074596 -0.24924 -0.072199962 0.084216169 -1990.6137 0 229200 -1990.6137 -1990.6137 0.067294257 0.21976734 -0.0087542613 -0.0091303116 -1990.6137 0 229261 -1990.6137 -1990.6137 -0.0034662776 -0.0053792426 -0.021250491 0.0162309 -1990.6137 0 Loop time of 1.79022 on 1 procs for 744 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 = -1990.57644657 -1990.61366149 -1990.61366149 Force two-norm initial, final = 11.4561 2.35827e-05 Force max component initial, final = 10.8909 1.53441e-05 Final line search alpha, max atom move = 1 1.53441e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2547 | 1.2547 | 1.2547 | 0.0 | 70.09 Neigh | 0.27356 | 0.27356 | 0.27356 | 0.0 | 15.28 Comm | 0.091401 | 0.091401 | 0.091401 | 0.0 | 5.11 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.05 Other | | 0.1694 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 194 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229261 -1990.1542 -1990.1542 3344.1073 -1148.322 43.709136 11136.935 -1990.1542 0 229300 -1990.1739 -1990.1739 833.20281 67.322657 565.33036 1866.9554 -1990.1739 0 229400 -1990.1748 -1990.1748 -6.1229577 65.787955 -33.903306 -50.253522 -1990.1748 0 229500 -1990.1749 -1990.1749 3.878038 5.3611149 3.1116094 3.1613897 -1990.1749 0 229600 -1990.1749 -1990.1749 -0.88716458 -0.51212043 -0.81639013 -1.3329832 -1990.1749 0 229700 -1990.1749 -1990.1749 0.0090702515 0.016195864 -0.00070645043 0.011721341 -1990.1749 0 229800 -1990.1749 -1990.1749 8.025654e-07 4.460514e-06 1.0619033e-06 -3.1147211e-06 -1990.1749 0 229884 -1990.1749 -1990.1749 -9.5662054e-09 -2.8661418e-08 1.5278288e-07 -1.5282008e-07 -1990.1749 0 Loop time of 1.54558 on 1 procs for 623 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 = -1990.15418493 -1990.17485571 -1990.17485571 Force two-norm initial, final = 8.46457 2.9629e-10 Force max component initial, final = 8.04177 1.10348e-10 Final line search alpha, max atom move = 1 1.10348e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1185 | 1.1185 | 1.1185 | 0.0 | 72.37 Neigh | 0.20987 | 0.20987 | 0.20987 | 0.0 | 13.58 Comm | 0.083067 | 0.083067 | 0.083067 | 0.0 | 5.37 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.05 Other | | 0.1332 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62466 ave 62466 max 62466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62466 Ave neighs/atom = 538.5 Neighbor list builds = 166 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229884 -1989.8719 -1989.8719 2301.2264 -740.56065 122.24567 7521.9941 -1989.8719 0 229900 -1989.8799 -1989.8799 328.32554 427.41589 109.71797 447.84275 -1989.8799 0 230000 -1989.8813 -1989.8813 -111.61327 -162.78128 -143.7537 -28.304823 -1989.8813 0 230100 -1989.8813 -1989.8813 9.3269829 -12.141462 24.910945 15.211465 -1989.8813 0 230200 -1989.8813 -1989.8813 7.5911959 12.909871 0.28052179 9.5831944 -1989.8813 0 230283 -1989.8813 -1989.8813 -0.85052472 0.1617911 -1.3169791 -1.3963862 -1989.8813 0 Loop time of 1.55354 on 1 procs for 399 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 = -1989.87186606 -1989.88128445 -1989.88128445 Force two-norm initial, final = 5.70795 0.00159583 Force max component initial, final = 5.43264 0.00100852 Final line search alpha, max atom move = 1 0.00100852 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0849 | 1.0849 | 1.0849 | 0.0 | 69.83 Neigh | 0.27703 | 0.27703 | 0.27703 | 0.0 | 17.83 Comm | 0.056588 | 0.056588 | 0.056588 | 0.0 | 3.64 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.03 Other | | 0.1345 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62458 ave 62458 max 62458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62458 Ave neighs/atom = 538.431 Neighbor list builds = 156 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230283 -1989.726 -1989.726 1217.0203 -267.93977 102.75889 3816.2419 -1989.726 0 230300 -1989.7282 -1989.7282 140.2057 12.321039 -113.50836 521.80443 -1989.7282 0 230400 -1989.7285 -1989.7285 -2.0237155 -1.4197615 -3.6072112 -1.0441739 -1989.7285 0 230500 -1989.7285 -1989.7285 1.523599 3.5401572 1.5946235 -0.56398353 -1989.7285 0 230600 -1989.7285 -1989.7285 0.045064932 -0.091684959 0.084571567 0.14230819 -1989.7285 0 230700 -1989.7285 -1989.7285 -0.0004367437 0.013658617 -0.020105514 0.0051366654 -1989.7285 0 230800 -1989.7285 -1989.7285 -0.0008238066 -0.00065716387 -0.0006450642 -0.0011691917 -1989.7285 0 230900 -1989.7285 -1989.7285 4.6971683e-06 2.3423203e-05 1.9209766e-05 -2.8541463e-05 -1989.7285 0 230982 -1989.7285 -1989.7285 -1.3416478e-05 -1.60442e-05 -1.4199214e-05 -1.0006021e-05 -1989.7285 0 Loop time of 1.17747 on 1 procs for 699 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 = -1989.72600807 -1989.72853766 -1989.72853766 Force two-norm initial, final = 2.89413 1.71793e-08 Force max component initial, final = 2.75662 1.15903e-08 Final line search alpha, max atom move = 1 1.15903e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9112 | 0.9112 | 0.9112 | 0.0 | 77.39 Neigh | 0.10807 | 0.10807 | 0.10807 | 0.0 | 9.18 Comm | 0.044686 | 0.044686 | 0.044686 | 0.0 | 3.80 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.07 Other | | 0.1125 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62450 ave 62450 max 62450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62450 Ave neighs/atom = 538.362 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230982 -1989.7155 -1989.7155 216.27329 126.44628 48.225652 474.14796 -1989.7155 0 231000 -1989.7156 -1989.7156 25.634492 40.013144 11.698399 25.191933 -1989.7156 0 231100 -1989.7156 -1989.7156 -0.7434999 -0.58774036 -0.97500599 -0.66775337 -1989.7156 0 231200 -1989.7156 -1989.7156 -0.73407456 -0.082257637 -1.4808957 -0.63907032 -1989.7156 0 231300 -1989.7156 -1989.7156 0.098276902 0.10287399 0.067655633 0.12430108 -1989.7156 0 231400 -1989.7156 -1989.7156 0.0012677154 -0.0010793453 -0.031001917 0.035884408 -1989.7156 0 231500 -1989.7156 -1989.7156 -0.00049742673 -8.770849e-05 -0.0011975875 -0.00020698421 -1989.7156 0 231600 -1989.7156 -1989.7156 -6.3065834e-05 -0.00010951216 -9.4721901e-05 1.5036562e-05 -1989.7156 0 231700 -1989.7156 -1989.7156 -5.7468047e-08 1.5567808e-06 8.3622549e-07 -2.5654105e-06 -1989.7156 0 231781 -1989.7156 -1989.7156 1.3246823e-07 8.1992324e-08 1.6895998e-07 1.4645239e-07 -1989.7156 0 Loop time of 1.41643 on 1 procs for 799 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 = -1989.71553071 -1989.71555859 -1989.71555859 Force two-norm initial, final = 0.365183 2.14278e-10 Force max component initial, final = 0.342523 1.22058e-10 Final line search alpha, max atom move = 1 1.22058e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1971 | 1.1971 | 1.1971 | 0.0 | 84.52 Neigh | 0.037054 | 0.037054 | 0.037054 | 0.0 | 2.62 Comm | 0.059608 | 0.059608 | 0.059608 | 0.0 | 4.21 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.06 Other | | 0.1216 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62436 ave 62436 max 62436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62436 Ave neighs/atom = 538.241 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 : 231781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231781 -1989.8398 -1989.8398 -1000.8723 204.64556 -101.65454 -3105.6079 -1989.8398 0 231800 -1989.8412 -1989.8412 -34.276968 66.952329 -122.9074 -46.875828 -1989.8412 0 231900 -1989.8415 -1989.8415 -9.5464738 63.053177 -7.2942828 -84.398315 -1989.8415 0 232000 -1989.8415 -1989.8415 -3.1202382 -2.0111041 -10.734177 3.3845664 -1989.8415 0 232100 -1989.8415 -1989.8415 -1.2714102 -1.4968554 -1.2404182 -1.0769571 -1989.8415 0 232200 -1989.8415 -1989.8415 -0.001483317 0.012364644 -0.012151891 -0.0046627033 -1989.8415 0 232300 -1989.8415 -1989.8415 0.0029785329 0.0040193659 0.0018779532 0.0030382797 -1989.8415 0 232400 -1989.8415 -1989.8415 -0.00019584512 -0.00013330199 -0.00029465446 -0.00015957891 -1989.8415 0 232500 -1989.8415 -1989.8415 1.5500137e-06 1.1258775e-06 1.281272e-06 2.2428915e-06 -1989.8415 0 232569 -1989.8415 -1989.8415 1.207192e-08 3.7677441e-09 1.7355458e-08 1.5092559e-08 -1989.8415 0 Loop time of 1.36407 on 1 procs for 788 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 = -1989.83976698 -1989.84145657 -1989.84145657 Force two-norm initial, final = 2.35097 5.86429e-11 Force max component initial, final = 2.24351 1.37905e-11 Final line search alpha, max atom move = 1 1.37905e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0405 | 1.0405 | 1.0405 | 0.0 | 76.28 Neigh | 0.13754 | 0.13754 | 0.13754 | 0.0 | 10.08 Comm | 0.048849 | 0.048849 | 0.048849 | 0.0 | 3.58 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.06 Other | | 0.1362 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62421 ave 62421 max 62421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62421 Ave neighs/atom = 538.112 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 : 232569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232569 -1990.0997 -1990.0997 -1972.2692 632.01635 -101.91157 -6446.9125 -1990.0997 0 232600 -1990.1065 -1990.1065 48.12231 -261.19544 223.93317 181.6292 -1990.1065 0 232700 -1990.1071 -1990.1071 -64.333379 57.320182 14.757667 -265.07799 -1990.1071 0 232800 -1990.1071 -1990.1071 2.7970703 -1.012212 5.9731189 3.4303039 -1990.1071 0 232900 -1990.1071 -1990.1071 -0.46200214 -4.8049988 5.4643347 -2.0453424 -1990.1071 0 233000 -1990.1071 -1990.1071 -0.10022536 -0.21851855 -0.047173845 -0.03498368 -1990.1071 0 233100 -1990.1071 -1990.1071 0.042430476 0.049371876 0.031993109 0.045926444 -1990.1071 0 233200 -1990.1071 -1990.1071 0.00049287151 0.0041795618 -0.0025355075 -0.00016543979 -1990.1071 0 233300 -1990.1071 -1990.1071 -1.4695728e-06 -6.8113746e-07 -7.6978988e-06 3.9703179e-06 -1990.1071 0 233400 -1990.1071 -1990.1071 -2.0804173e-08 -2.1631151e-08 -5.7334518e-08 1.6553151e-08 -1990.1071 0 233402 -1990.1071 -1990.1071 -7.7071392e-08 -4.502743e-07 9.8862969e-08 1.2019715e-07 -1990.1071 0 Loop time of 1.4625 on 1 procs for 833 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 = -1990.09965359 -1990.10708635 -1990.10708635 Force two-norm initial, final = 4.891 3.51354e-10 Force max component initial, final = 4.65698 3.25212e-10 Final line search alpha, max atom move = 1 3.25212e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1133 | 1.1133 | 1.1133 | 0.0 | 76.12 Neigh | 0.13985 | 0.13985 | 0.13985 | 0.0 | 9.56 Comm | 0.067816 | 0.067816 | 0.067816 | 0.0 | 4.64 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.06 Other | | 0.1404 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 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 : 233402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233402 -1990.4993 -1990.4993 -3002.1467 824.48065 -112.93507 -9717.9857 -1990.4993 0 233500 -1990.5164 -1990.5164 -38.288048 -44.624676 -5.7718291 -64.467638 -1990.5164 0 233600 -1990.5166 -1990.5166 -1.7685601 3.5677377 -6.3085918 -2.5648261 -1990.5166 0 233700 -1990.5166 -1990.5166 2.3868393 2.7438413 4.6538669 -0.23719021 -1990.5166 0 233800 -1990.5166 -1990.5166 0.074692397 0.075811357 0.022651801 0.12561403 -1990.5166 0 233900 -1990.5166 -1990.5166 0.15454241 0.055640124 0.21047427 0.19751285 -1990.5166 0 233963 -1990.5166 -1990.5166 -0.052146484 -0.068208953 0.048658318 -0.13688882 -1990.5166 0 Loop time of 0.998273 on 1 procs for 561 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.4992701 -1990.51655557 -1990.51655557 Force two-norm initial, final = 7.36689 0.000136735 Force max component initial, final = 7.01893 9.88692e-05 Final line search alpha, max atom move = 1 9.88692e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7162 | 0.7162 | 0.7162 | 0.0 | 71.74 Neigh | 0.1523 | 0.1523 | 0.1523 | 0.0 | 15.26 Comm | 0.04011 | 0.04011 | 0.04011 | 0.0 | 4.02 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.06 Other | | 0.08898 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 146 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233963 -1991.0447 -1991.0447 -4075.9383 992.8998 -208.07631 -13012.638 -1991.0447 0 234000 -1991.0736 -1991.0736 571.90868 -111.5982 558.23372 1269.0905 -1991.0736 0 234100 -1991.076 -1991.076 313.71876 43.14301 81.633982 816.37929 -1991.076 0 234200 -1991.0762 -1991.0762 -64.771152 -134.59041 -85.484565 25.761523 -1991.0762 0 234300 -1991.0762 -1991.0762 2.6727927 2.0675266 3.2155719 2.7352797 -1991.0762 0 234400 -1991.0762 -1991.0762 0.13660623 -0.34814186 0.15173574 0.60622479 -1991.0762 0 234500 -1991.0762 -1991.0762 -0.93243347 -0.99527201 -0.8826958 -0.9193326 -1991.0762 0 234600 -1991.0762 -1991.0762 -0.11805909 0.30363472 -0.17996605 -0.47784594 -1991.0762 0 234700 -1991.0762 -1991.0762 -0.33945321 -0.75189593 -0.35117829 0.084714598 -1991.0762 0 234800 -1991.0762 -1991.0762 -0.006126844 -0.0092425087 0.002405653 -0.011543676 -1991.0762 0 234900 -1991.0762 -1991.0762 -3.5461315e-05 -4.9616974e-05 -3.5501506e-05 -2.1265464e-05 -1991.0762 0 235000 -1991.0762 -1991.0762 -9.2006692e-07 -4.9693197e-07 -2.3692188e-06 1.0595003e-07 -1991.0762 0 235095 -1991.0762 -1991.0762 1.8520505e-08 -9.8347029e-08 1.8439022e-07 -3.0481678e-08 -1991.0762 0 Loop time of 2.0473 on 1 procs for 1132 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 = -1991.04472364 -1991.07620494 -1991.07620494 Force two-norm initial, final = 9.85752 2.50872e-10 Force max component initial, final = 9.39661 1.33118e-10 Final line search alpha, max atom move = 1 1.33118e-10 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5887 | 1.5887 | 1.5887 | 0.0 | 77.60 Neigh | 0.18033 | 0.18033 | 0.18033 | 0.0 | 8.81 Comm | 0.087855 | 0.087855 | 0.087855 | 0.0 | 4.29 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.001159 | 0.001159 | 0.001159 | 0.0 | 0.06 Other | | 0.189 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 176 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235095 -1991.7433 -1991.7433 -5017.2084 1226.3361 -205.6306 -16072.331 -1991.7433 0 235100 -1991.7745 -1991.7745 -5295.3969 -2021.9144 -2202.9737 -11661.303 -1991.7745 0 235200 -1991.7925 -1991.7925 -76.816743 -36.792803 -76.908713 -116.74871 -1991.7925 0 235300 -1991.7929 -1991.7929 -34.214669 19.986902 6.8250766 -129.45598 -1991.7929 0 235400 -1991.7929 -1991.7929 6.1426808 5.5509787 3.2191165 9.6579473 -1991.7929 0 235500 -1991.7929 -1991.7929 0.66315231 1.2719078 1.986315 -1.268766 -1991.7929 0 235600 -1991.7929 -1991.7929 -7.4972208 -3.6819971 -11.597992 -7.2116734 -1991.7929 0 235700 -1991.7929 -1991.7929 -0.071304783 -0.017543376 -0.031885169 -0.1644858 -1991.7929 0 235800 -1991.7929 -1991.7929 -0.00019934669 -0.0012401237 -0.0001685979 0.00081068149 -1991.7929 0 235900 -1991.7929 -1991.7929 -1.5541504e-06 7.7409985e-05 4.5054568e-05 -0.000127127 -1991.7929 0 236000 -1991.7929 -1991.7929 7.0930303e-08 2.0410531e-08 -9.6827398e-10 1.9334865e-07 -1991.7929 0 236062 -1991.7929 -1991.7929 6.591175e-12 2.4724779e-09 -6.3829422e-08 6.1376718e-08 -1991.7929 0 Loop time of 1.934 on 1 procs for 967 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 = -1991.74334219 -1991.79290362 -1991.79290362 Force two-norm initial, final = 12.1861 7.53369e-11 Force max component initial, final = 11.6029 4.60654e-11 Final line search alpha, max atom move = 1 4.60654e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.435 | 1.435 | 1.435 | 0.0 | 74.20 Neigh | 0.23917 | 0.23917 | 0.23917 | 0.0 | 12.37 Comm | 0.085317 | 0.085317 | 0.085317 | 0.0 | 4.41 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.06 Other | | 0.1731 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 Neighbor list builds = 194 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 : 236062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236062 -1992.6018 -1992.6018 -6134.0659 1159.8887 -289.49509 -19272.591 -1992.6018 0 236100 -1992.6699 -1992.6699 637.26313 373.98732 1438.5466 99.255497 -1992.6699 0 236200 -1992.6741 -1992.6741 -37.009728 11.407228 -79.697977 -42.738436 -1992.6741 0 236300 -1992.6741 -1992.6741 3.9050313 1.8119317 3.8203126 6.0828496 -1992.6741 0 236400 -1992.6741 -1992.6741 -7.2102921 -12.484754 17.260242 -26.406365 -1992.6741 0 236500 -1992.6742 -1992.6742 -0.61257665 2.437797 2.521257 -6.7967839 -1992.6742 0 236600 -1992.6742 -1992.6742 -0.038264392 -0.059890024 -0.033640197 -0.021262954 -1992.6742 0 236700 -1992.6742 -1992.6742 -1.9005435e-05 -2.71195e-06 -2.8977727e-05 -2.5326627e-05 -1992.6742 0 236800 -1992.6742 -1992.6742 4.1412585e-07 9.5597312e-08 6.2288465e-07 5.2389561e-07 -1992.6742 0 236852 -1992.6742 -1992.6742 2.7803325e-07 4.320919e-07 9.9031019e-08 3.0297684e-07 -1992.6742 0 Loop time of 1.49214 on 1 procs for 790 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 = -1992.60183519 -1992.67415046 -1992.67415046 Force two-norm initial, final = 14.5972 4.05563e-10 Force max component initial, final = 13.9084 3.11685e-10 Final line search alpha, max atom move = 1 3.11685e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0864 | 1.0864 | 1.0864 | 0.0 | 72.81 Neigh | 0.19081 | 0.19081 | 0.19081 | 0.0 | 12.79 Comm | 0.072899 | 0.072899 | 0.072899 | 0.0 | 4.89 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.06 Other | | 0.141 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 158 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 : 236852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236852 -1993.6263 -1993.6263 -7121.774 1101.7353 -246.52682 -22220.53 -1993.6263 0 236900 -1993.7196 -1993.7196 -651.88992 68.073189 -1568.3624 -455.38053 -1993.7196 0 237000 -1993.7246 -1993.7246 -39.63715 -166.46047 -24.071692 71.62071 -1993.7246 0 237100 -1993.7247 -1993.7247 -7.6987957 -17.023325 -0.61570987 -5.4573525 -1993.7247 0 237200 -1993.7247 -1993.7247 6.0495219 2.3153823 10.669047 5.1641362 -1993.7247 0 237300 -1993.7247 -1993.7247 -0.11532283 0.043455454 -0.062115289 -0.32730866 -1993.7247 0 237400 -1993.7247 -1993.7247 0.11102012 0.24524844 0.094050143 -0.0062382162 -1993.7247 0 237500 -1993.7247 -1993.7247 0.059344211 0.05969723 -0.0031294093 0.12146481 -1993.7247 0 237600 -1993.7247 -1993.7247 0.03433154 0.017363761 0.041528064 0.044102795 -1993.7247 0 237700 -1993.7247 -1993.7247 0.0079345358 0.026790012 0.0017319391 -0.0047183436 -1993.7247 0 237800 -1993.7247 -1993.7247 0.0041941263 0.012498765 -0.00031141669 0.00039503084 -1993.7247 0 237900 -1993.7247 -1993.7247 0.002248987 0.0080920791 -0.0038063725 0.0024612545 -1993.7247 0 238000 -1993.7247 -1993.7247 9.2564176e-06 8.0687761e-06 8.3838013e-06 1.1316675e-05 -1993.7247 0 238100 -1993.7247 -1993.7247 -3.1707052e-07 -8.2964458e-07 -1.0348329e-06 9.1326591e-07 -1993.7247 0 238122 -1993.7247 -1993.7247 4.7160606e-08 7.3442724e-08 2.5576769e-08 4.2462326e-08 -1993.7247 0 Loop time of 2.44074 on 1 procs for 1270 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 = -1993.62633934 -1993.72473194 -1993.72473194 Force two-norm initial, final = 16.8289 7.76537e-11 Force max component initial, final = 16.0293 5.29511e-11 Final line search alpha, max atom move = 1 5.29511e-11 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.825 | 1.825 | 1.825 | 0.0 | 74.77 Neigh | 0.2833 | 0.2833 | 0.2833 | 0.0 | 11.61 Comm | 0.093849 | 0.093849 | 0.093849 | 0.0 | 3.85 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.01 Modify | 0.0015261 | 0.0015261 | 0.0015261 | 0.0 | 0.06 Other | | 0.2367 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62573 ave 62573 max 62573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62573 Ave neighs/atom = 539.422 Neighbor list builds = 228 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238122 -1994.8183 -1994.8183 -8127.3886 786.38855 -229.60095 -24938.953 -1994.8183 0 238200 -1994.9442 -1994.9442 -280.75045 -485.37766 285.99011 -642.86381 -1994.9442 0 238300 -1994.9456 -1994.9456 -17.269872 -97.871254 -78.87045 124.93209 -1994.9456 0 238400 -1994.9457 -1994.9457 11.559522 29.499454 -28.762801 33.941915 -1994.9457 0 238500 -1994.9457 -1994.9457 -24.13816 -13.775408 -23.727834 -34.911238 -1994.9457 0 238600 -1994.9457 -1994.9457 -0.56500728 0.55680742 -1.0207817 -1.2310475 -1994.9457 0 238700 -1994.9457 -1994.9457 -0.41517636 -0.14865454 -0.63615481 -0.46071973 -1994.9457 0 238800 -1994.9457 -1994.9457 -0.046283499 0.012327103 -0.078107294 -0.073070306 -1994.9457 0 238900 -1994.9457 -1994.9457 0.00026214414 -0.0016803259 -0.00050321986 0.0029699781 -1994.9457 0 239000 -1994.9457 -1994.9457 4.2692865e-06 -4.8615929e-05 -5.4759189e-05 0.00011618298 -1994.9457 0 239100 -1994.9457 -1994.9457 7.4584713e-07 -9.1839622e-06 -7.3212875e-06 1.8742791e-05 -1994.9457 0 239200 -1994.9457 -1994.9457 6.796233e-08 7.340004e-08 4.9768209e-08 8.0718742e-08 -1994.9457 0 239231 -1994.9457 -1994.9457 3.4759681e-08 2.8966417e-08 2.7069589e-08 4.8243037e-08 -1994.9457 0 Loop time of 2.09627 on 1 procs for 1109 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.81834277 -1994.94567479 -1994.94567479 Force two-norm initial, final = 18.8851 6.98847e-11 Force max component initial, final = 17.9817 3.47853e-11 Final line search alpha, max atom move = 1 3.47853e-11 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5505 | 1.5505 | 1.5505 | 0.0 | 73.96 Neigh | 0.25609 | 0.25609 | 0.25609 | 0.0 | 12.22 Comm | 0.083122 | 0.083122 | 0.083122 | 0.0 | 3.97 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0012703 | 0.0012703 | 0.0012703 | 0.0 | 0.06 Other | | 0.205 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 219 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239231 -1996.1702 -1996.1702 -8862.1333 496.38548 16.525038 -27099.31 -1996.1702 0 239300 -1996.321 -1996.321 -1307.2963 -2717.271 -1874.4627 669.84495 -1996.321 0 239400 -1996.3241 -1996.3241 233.86478 64.096403 303.65174 333.8462 -1996.3241 0 239500 -1996.3241 -1996.3241 2.5736534 1.0565176 3.0452823 3.6191601 -1996.3241 0 239600 -1996.3241 -1996.3241 -0.43358538 1.0910667 1.7404533 -4.1322761 -1996.3241 0 239700 -1996.3241 -1996.3241 1.4899956 0.88171561 1.7986199 1.7896512 -1996.3241 0 239800 -1996.3241 -1996.3241 -0.0017789477 -0.0020581012 -0.00028903927 -0.0029897026 -1996.3241 0 239900 -1996.3241 -1996.3241 1.0443525e-05 -0.00012989237 1.1437766e-05 0.00014978518 -1996.3241 0 240000 -1996.3241 -1996.3241 1.4990737e-06 1.2621406e-06 5.0465226e-06 -1.8114423e-06 -1996.3241 0 240065 -1996.3241 -1996.3241 -2.1580854e-07 -3.9117654e-07 7.7091773e-08 -3.3334085e-07 -1996.3241 0 Loop time of 1.54865 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 = -1996.17023594 -1996.32413305 -1996.32413305 Force two-norm initial, final = 20.5324 3.86159e-10 Force max component initial, final = 19.529 2.81709e-10 Final line search alpha, max atom move = 1 2.81709e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1384 | 1.1384 | 1.1384 | 0.0 | 73.51 Neigh | 0.20018 | 0.20018 | 0.20018 | 0.0 | 12.93 Comm | 0.061409 | 0.061409 | 0.061409 | 0.0 | 3.97 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.06 Other | | 0.1476 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 184 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240065 -1997.6495 -1997.6495 -9489.8503 -275.80283 291.67182 -28485.42 -1997.6495 0 240100 -1997.8128 -1997.8128 -192.08299 -788.87689 272.25157 -59.623644 -1997.8128 0 240200 -1997.823 -1997.823 -201.09995 -17.707586 -289.27706 -296.3152 -1997.823 0 240300 -1997.8231 -1997.8231 -65.315052 12.217736 -21.002526 -187.16037 -1997.8231 0 240400 -1997.8231 -1997.8231 9.4507391 15.270864 20.660322 -7.5789683 -1997.8231 0 240500 -1997.8231 -1997.8231 0.51595939 -5.5491916 1.2837732 5.8132966 -1997.8231 0 240600 -1997.8231 -1997.8231 0.071762617 0.051286663 0.080315881 0.083685308 -1997.8231 0 240700 -1997.8231 -1997.8231 -0.0015826397 -0.00049949794 -0.0058078781 0.0015594571 -1997.8231 0 240800 -1997.8231 -1997.8231 4.9489708e-06 0.00033286043 -0.00040276818 8.4754665e-05 -1997.8231 0 240876 -1997.8231 -1997.8231 1.303359e-07 4.4756864e-07 8.638593e-08 -1.4294687e-07 -1997.8231 0 Loop time of 1.71509 on 1 procs for 811 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 = -1997.64952041 -1997.82311409 -1997.82311409 Force two-norm initial, final = 21.6005 4.14412e-10 Force max component initial, final = 20.5161 3.22126e-10 Final line search alpha, max atom move = 1 3.22126e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2064 | 1.2064 | 1.2064 | 0.0 | 70.34 Neigh | 0.27598 | 0.27598 | 0.27598 | 0.0 | 16.09 Comm | 0.078587 | 0.078587 | 0.078587 | 0.0 | 4.58 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.06 Other | | 0.153 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 233 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240876 -1999.1879 -1999.1879 -9649.9617 -1236.9845 747.88949 -28460.79 -1999.1879 0 240900 -1999.3488 -1999.3488 251.80669 -314.60425 -338.19551 1408.2198 -1999.3488 0 241000 -1999.3643 -1999.3643 -26.486224 -428.41278 -54.275542 403.22965 -1999.3643 0 241100 -1999.3646 -1999.3646 -21.390723 -30.35487 -77.360799 43.543501 -1999.3646 0 241200 -1999.3646 -1999.3646 2.3871809 2.0762933 1.9090331 3.1762164 -1999.3646 0 241300 -1999.3646 -1999.3646 -4.155161 2.219385 -5.2363309 -9.448537 -1999.3646 0 241400 -1999.3646 -1999.3646 -0.74329354 -1.0355854 0.51868213 -1.7129774 -1999.3646 0 241500 -1999.3646 -1999.3646 1.3286094 1.4464388 0.43491283 2.1044765 -1999.3646 0 241600 -1999.3646 -1999.3646 -0.034019901 -0.051736417 -0.035460388 -0.014862899 -1999.3646 0 241700 -1999.3646 -1999.3646 0.00037711541 0.00037226897 0.00023349099 0.00052558626 -1999.3646 0 241800 -1999.3646 -1999.3646 1.3726822e-06 3.7393641e-06 -9.5410487e-07 1.3327873e-06 -1999.3646 0 241880 -1999.3646 -1999.3646 -1.7150412e-07 -2.648145e-07 -2.0100092e-07 -4.8696927e-08 -1999.3646 0 Loop time of 2.44994 on 1 procs for 1004 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 = -1999.18791082 -1999.36460949 -1999.36460949 Force two-norm initial, final = 21.6276 2.45784e-10 Force max component initial, final = 20.4863 1.90483e-10 Final line search alpha, max atom move = 1 1.90483e-10 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8031 | 1.8031 | 1.8031 | 0.0 | 73.60 Neigh | 0.31653 | 0.31653 | 0.31653 | 0.0 | 12.92 Comm | 0.1026 | 0.1026 | 0.1026 | 0.0 | 4.19 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.05 Other | | 0.2263 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 226 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241880 -2000.6674 -2000.6674 -9169.3127 -2500.0318 1421.9826 -26429.889 -2000.6674 0 241900 -2000.8006 -2000.8006 349.82878 716.80534 937.20388 -604.52289 -2000.8006 0 242000 -2000.8204 -2000.8204 -98.246036 -140.32753 -155.62334 1.2127677 -2000.8204 0 242100 -2000.8211 -2000.8211 -11.416842 -54.378059 -0.079374558 20.206907 -2000.8211 0 242200 -2000.8211 -2000.8211 7.0079111 8.674923 13.129479 -0.78066898 -2000.8211 0 242300 -2000.8211 -2000.8211 -10.995228 -12.08329 -13.364248 -7.538146 -2000.8211 0 242400 -2000.8211 -2000.8211 -0.75105474 -0.8200984 -0.55067513 -0.88239069 -2000.8211 0 242500 -2000.8211 -2000.8211 0.072567654 0.035773042 0.011986765 0.16994315 -2000.8211 0 242600 -2000.8211 -2000.8211 -6.5510699e-05 -0.003272543 -0.0025667636 0.0056427745 -2000.8211 0 242700 -2000.8211 -2000.8211 -1.6881498e-07 1.363141e-07 -5.3409159e-07 -1.0866747e-07 -2000.8211 0 242720 -2000.8211 -2000.8211 -5.6047508e-08 -6.1611822e-08 -1.1058797e-07 4.057267e-09 -2000.8211 0 Loop time of 1.77263 on 1 procs for 840 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 = -2000.66743551 -2000.82111977 -2000.82111977 Force two-norm initial, final = 20.1838 1.21853e-10 Force max component initial, final = 19.0135 7.95142e-11 Final line search alpha, max atom move = 1 7.95142e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2735 | 1.2735 | 1.2735 | 0.0 | 71.84 Neigh | 0.27293 | 0.27293 | 0.27293 | 0.0 | 15.40 Comm | 0.068129 | 0.068129 | 0.068129 | 0.0 | 3.84 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.02 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.06 Other | | 0.1567 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 234 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242720 -2001.9128 -2001.9128 -7575.2813 -3824.0391 2518.9612 -21420.766 -2001.9128 0 242800 -2002.013 -2002.013 990.81727 1651.153 -585.53514 1906.8339 -2002.013 0 242900 -2002.0137 -2002.0137 -21.988917 -48.246903 -37.542842 19.822995 -2002.0137 0 243000 -2002.0137 -2002.0137 3.9905409 -26.797118 5.6732641 33.095476 -2002.0137 0 243100 -2002.0137 -2002.0137 11.905383 5.4325146 10.563523 19.720111 -2002.0137 0 243200 -2002.0137 -2002.0137 -0.52527157 -1.828075 7.3439485 -7.0916882 -2002.0137 0 243300 -2002.0137 -2002.0137 0.44236584 0.31706817 -0.45279974 1.4628291 -2002.0137 0 243400 -2002.0137 -2002.0137 0.10966068 -1.0797017 0.41107696 0.99760681 -2002.0137 0 243500 -2002.0137 -2002.0137 -0.15503802 -0.19885355 -0.38092733 0.11466683 -2002.0137 0 243600 -2002.0137 -2002.0137 -0.0086299715 -0.088903739 0.059130588 0.0038832374 -2002.0137 0 243700 -2002.0137 -2002.0137 -0.0043873858 -0.0025721685 -0.0021042725 -0.0084857163 -2002.0137 0 243800 -2002.0137 -2002.0137 -0.00012586635 -0.0025896993 0.0022738619 -6.1761646e-05 -2002.0137 0 243891 -2002.0137 -2002.0137 8.0874953e-09 6.0896567e-08 8.3247085e-08 -1.1988117e-07 -2002.0137 0 Loop time of 2.61625 on 1 procs for 1171 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 = -2001.91280337 -2002.01372921 -2002.01372921 Force two-norm initial, final = 16.6257 1.24179e-10 Force max component initial, final = 15.4019 8.62052e-11 Final line search alpha, max atom move = 1 8.62052e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0112 | 2.0112 | 2.0112 | 0.0 | 76.87 Neigh | 0.26269 | 0.26269 | 0.26269 | 0.0 | 10.04 Comm | 0.10445 | 0.10445 | 0.10445 | 0.0 | 3.99 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0013013 | 0.0013013 | 0.0013013 | 0.0 | 0.05 Other | | 0.2363 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 227 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243891 -2002.7221 -2002.7221 -4991.5388 -5100.5287 3767.2263 -13641.314 -2002.7221 0 243900 -2002.7507 -2002.7507 1630.7543 -2098.3635 4292.2523 2698.3742 -2002.7507 0 244000 -2002.7621 -2002.7621 -95.270873 -182.39453 17.247209 -120.6653 -2002.7621 0 244100 -2002.7621 -2002.7621 -9.6770361 -57.345441 40.518027 -12.203694 -2002.7621 0 244200 -2002.7621 -2002.7621 -2.7502344 -2.8981505 -7.4000004 2.0474478 -2002.7621 0 244300 -2002.7621 -2002.7621 -1.2609442 -1.086884 -1.4076713 -1.2882774 -2002.7621 0 244400 -2002.7621 -2002.7621 0.20455526 0.1782408 0.20971981 0.22570517 -2002.7621 0 244500 -2002.7621 -2002.7621 -0.00036320065 -0.00034354953 0.0001107561 -0.0008568085 -2002.7621 0 244600 -2002.7621 -2002.7621 4.5147197e-07 7.3075268e-07 4.7829504e-05 -4.7205841e-05 -2002.7621 0 244678 -2002.7621 -2002.7621 -5.7663283e-07 -1.5933136e-07 2.1865585e-07 -1.789223e-06 -2002.7621 0 Loop time of 1.42135 on 1 procs for 787 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 = -2002.72205918 -2002.76214778 -2002.76214778 Force two-norm initial, final = 11.3373 1.31387e-09 Force max component initial, final = 9.80442 1.28605e-09 Final line search alpha, max atom move = 1 1.28605e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0835 | 1.0835 | 1.0835 | 0.0 | 76.23 Neigh | 0.15817 | 0.15817 | 0.15817 | 0.0 | 11.13 Comm | 0.052026 | 0.052026 | 0.052026 | 0.0 | 3.66 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.06 Other | | 0.1266 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 160 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244678 -2002.9711 -2002.9711 -1654.3324 -5982.0068 5142.0911 -4123.0814 -2002.9711 0 244700 -2002.9746 -2002.9746 -220.45432 -51.381777 -132.27031 -477.71088 -2002.9746 0 244800 -2002.975 -2002.975 32.419657 171.74249 -19.775049 -54.708468 -2002.975 0 244900 -2002.975 -2002.975 -1.5857052 -1.3553108 0.3172283 -3.7190332 -2002.975 0 245000 -2002.975 -2002.975 -6.8931968 -7.4061333 -2.2319816 -11.041476 -2002.975 0 245100 -2002.975 -2002.975 0.31531428 0.42133372 0.35959019 0.16501891 -2002.975 0 245200 -2002.975 -2002.975 0.04219613 0.069181222 0.090099918 -0.03269275 -2002.975 0 245300 -2002.975 -2002.975 0.0026041645 0.0020092679 0.0054557934 0.00034743204 -2002.975 0 245400 -2002.975 -2002.975 -1.7214482e-06 -1.1327904e-05 9.1470506e-06 -2.9834917e-06 -2002.975 0 245458 -2002.975 -2002.975 -9.6472245e-07 -1.1859198e-06 -7.8822332e-07 -9.2002421e-07 -2002.975 0 Loop time of 1.38042 on 1 procs for 780 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 = -2002.97110022 -2002.9749951 -2002.9749951 Force two-norm initial, final = 6.46956 1.26369e-09 Force max component initial, final = 4.29838 8.52229e-10 Final line search alpha, max atom move = 1 8.52229e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0343 | 1.0343 | 1.0343 | 0.0 | 74.92 Neigh | 0.15581 | 0.15581 | 0.15581 | 0.0 | 11.29 Comm | 0.049105 | 0.049105 | 0.049105 | 0.0 | 3.56 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.06 Other | | 0.1403 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245458 -2002.6936 -2002.6936 1859.5735 -5987.8993 6084.4978 5482.1221 -2002.6936 0 245500 -2002.7002 -2002.7002 -49.051362 103.08182 -284.60574 34.369826 -2002.7002 0 245600 -2002.7006 -2002.7006 -2.9262336 -7.7606666 2.3505243 -3.3685583 -2002.7006 0 245700 -2002.7006 -2002.7006 -14.943021 -9.0181845 -20.255151 -15.555728 -2002.7006 0 245800 -2002.7006 -2002.7006 0.50888925 0.58384543 2.5701268 -1.6273045 -2002.7006 0 245900 -2002.7006 -2002.7006 0.055231069 0.22776222 0.049493713 -0.11156273 -2002.7006 0 246000 -2002.7006 -2002.7006 0.0030956326 0.0021260519 0.0032311927 0.0039296533 -2002.7006 0 246100 -2002.7006 -2002.7006 -0.00028809001 -0.00020726252 -0.0031663912 0.0025093836 -2002.7006 0 246200 -2002.7006 -2002.7006 9.3831473e-07 5.2374662e-05 -1.8789447e-06 -4.7680773e-05 -2002.7006 0 246255 -2002.7006 -2002.7006 1.2477518e-08 -5.9688977e-07 5.7233215e-07 6.1990177e-08 -2002.7006 0 Loop time of 2.29784 on 1 procs for 797 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 = -2002.69364953 -2002.70056228 -2002.70056228 Force two-norm initial, final = 7.42225 5.99164e-10 Force max component initial, final = 4.37168 4.28995e-10 Final line search alpha, max atom move = 1 4.28995e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7899 | 1.7899 | 1.7899 | 0.0 | 77.89 Neigh | 0.24348 | 0.24348 | 0.24348 | 0.0 | 10.60 Comm | 0.073604 | 0.073604 | 0.073604 | 0.0 | 3.20 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.04 Other | | 0.1897 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 134 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 : 246255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246255 -2002.002 -2002.002 4904.9796 965.11642 288.07927 13461.743 -2002.002 0 246300 -2002.0338 -2002.0338 -1034.4127 -815.25197 -3008.4708 720.48452 -2002.0338 0 246400 -2002.0356 -2002.0356 126.64237 -410.95968 -51.315135 842.20191 -2002.0356 0 246500 -2002.0357 -2002.0357 22.802976 36.721296 7.9966069 23.691025 -2002.0357 0 246600 -2002.0357 -2002.0357 -6.7883537 -8.1947992 -4.8887416 -7.2815203 -2002.0357 0 246700 -2002.0357 -2002.0357 0.83173566 2.8439152 -0.57363191 0.22492368 -2002.0357 0 246800 -2002.0357 -2002.0357 0.4957537 -0.43065405 0.74988491 1.1680302 -2002.0357 0 246900 -2002.0357 -2002.0357 0.14191065 0.22664907 -0.079430159 0.27851305 -2002.0357 0 247000 -2002.0357 -2002.0357 -0.010707506 0.017261754 -0.058519344 0.0091350721 -2002.0357 0 247100 -2002.0357 -2002.0357 7.3217953e-05 -0.0011815157 -0.00074967065 0.0021508402 -2002.0357 0 247200 -2002.0357 -2002.0357 -0.0053921807 -0.0079217342 -0.0050445429 -0.0032102651 -2002.0357 0 247300 -2002.0357 -2002.0357 0.00012189492 0.00010075559 0.00051388036 -0.00024895118 -2002.0357 0 247390 -2002.0357 -2002.0357 -1.348589e-07 -7.8521621e-08 -1.3822153e-07 -1.8783356e-07 -2002.0357 0 Loop time of 2.45968 on 1 procs for 1135 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 = -2002.00201665 -2002.03567867 -2002.03567867 Force two-norm initial, final = 10.2648 2.48847e-10 Force max component initial, final = 9.67301 1.34961e-10 Final line search alpha, max atom move = 1 1.34961e-10 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9038 | 1.9038 | 1.9038 | 0.0 | 77.40 Neigh | 0.23209 | 0.23209 | 0.23209 | 0.0 | 9.44 Comm | 0.14006 | 0.14006 | 0.14006 | 0.0 | 5.69 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 0.05 Other | | 0.1822 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 169 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247390 -2001.282 -2001.282 5163.6452 -5007.4701 5729.7658 14768.64 -2001.282 0 247400 -2001.3138 -2001.3138 3048.6978 -1340.3806 8386.8946 2099.5795 -2001.3138 0 247500 -2001.3229 -2001.3229 -286.01477 -220.33359 29.825107 -667.53582 -2001.3229 0 247600 -2001.3229 -2001.3229 -45.979759 -81.104422 -6.0119088 -50.822945 -2001.3229 0 247700 -2001.323 -2001.323 -7.8058306 2.0332846 -25.186076 -0.26470091 -2001.323 0 247800 -2001.323 -2001.323 0.29317593 0.069405404 0.38954389 0.4205785 -2001.323 0 247900 -2001.323 -2001.323 -0.0022270994 -0.0016703482 -0.0024753829 -0.0025355671 -2001.323 0 248000 -2001.323 -2001.323 -3.5747573e-06 -3.3485729e-06 -3.0984888e-07 -7.0658502e-06 -2001.323 0 248099 -2001.323 -2001.323 -1.407282e-07 -1.6074025e-07 1.2161006e-08 -2.7360535e-07 -2001.323 0 Loop time of 1.49424 on 1 procs for 709 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.28204661 -2001.32295116 -2001.32295116 Force two-norm initial, final = 12.4978 3.07027e-10 Force max component initial, final = 10.6145 1.96632e-10 Final line search alpha, max atom move = 1 1.96632e-10 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0199 | 1.0199 | 1.0199 | 0.0 | 68.26 Neigh | 0.27013 | 0.27013 | 0.27013 | 0.0 | 18.08 Comm | 0.087449 | 0.087449 | 0.087449 | 0.0 | 5.85 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.05 Other | | 0.1158 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 162 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248099 -2000.4421 -2000.4421 5991.3098 -4569.694 5341.7723 17201.851 -2000.4421 0 248100 -2000.4454 -2000.4454 -4501.3176 -6014.7164 -3557.462 -3931.7743 -2000.4454 0 248200 -2000.4963 -2000.4963 128.45553 136.5679 181.04286 67.755842 -2000.4963 0 248300 -2000.4967 -2000.4967 -6.051032 -6.5329451 -7.6614761 -3.9586748 -2000.4967 0 248400 -2000.4967 -2000.4967 -0.65392897 -0.50858987 -0.59790428 -0.85529275 -2000.4967 0 248500 -2000.4967 -2000.4967 -1.7437838 -2.8095849 -1.8634839 -0.5582826 -2000.4967 0 248600 -2000.4967 -2000.4967 0.13816497 0.36881438 0.023154678 0.022525847 -2000.4967 0 248700 -2000.4967 -2000.4967 -7.7663294e-05 -0.00011373066 0.001116081 -0.0012353402 -2000.4967 0 248800 -2000.4967 -2000.4967 -8.1304984e-07 -2.3532489e-06 -1.7038283e-06 1.6179277e-06 -2000.4967 0 248900 -2000.4967 -2000.4967 -5.62911e-09 -4.6503385e-07 4.0555114e-07 4.2595375e-08 -2000.4967 0 248906 -2000.4967 -2000.4967 -1.5663099e-07 -9.6786577e-08 -4.2311532e-10 -3.7268326e-07 -2000.4967 0 Loop time of 1.94535 on 1 procs for 807 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 = -2000.44207988 -2000.49666202 -2000.49666202 Force two-norm initial, final = 14.0379 2.84358e-10 Force max component initial, final = 12.3662 2.67902e-10 Final line search alpha, max atom move = 1 2.67902e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5138 | 1.5138 | 1.5138 | 0.0 | 77.82 Neigh | 0.18401 | 0.18401 | 0.18401 | 0.0 | 9.46 Comm | 0.056077 | 0.056077 | 0.056077 | 0.0 | 2.88 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.04 Other | | 0.1904 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 170 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248906 -1999.628 -1999.628 6068.6721 -3854.5095 4673.7142 17386.812 -1999.628 0 249000 -1999.6813 -1999.6813 -145.5711 56.949341 -286.7996 -206.86305 -1999.6813 0 249100 -1999.6816 -1999.6816 19.157378 -5.6712462 51.192529 11.95085 -1999.6816 0 249200 -1999.6816 -1999.6816 -2.3433636 3.1174975 -7.6285432 -2.519045 -1999.6816 0 249300 -1999.6816 -1999.6816 -1.6166967 -2.0511183 -1.7077643 -1.0912076 -1999.6816 0 249400 -1999.6816 -1999.6816 0.39028268 0.70527771 -0.73642489 1.2019952 -1999.6816 0 249500 -1999.6816 -1999.6816 0.40694459 0.11269753 0.68119245 0.42694381 -1999.6816 0 249600 -1999.6816 -1999.6816 0.70731358 0.57971253 0.76420948 0.77801872 -1999.6816 0 249700 -1999.6816 -1999.6816 0.00099525912 0.0082195072 -0.0082993874 0.0030656575 -1999.6816 0 249800 -1999.6816 -1999.6816 1.1019641e-06 -2.1101573e-05 2.6478682e-05 -2.0712169e-06 -1999.6816 0 249900 -1999.6816 -1999.6816 1.8939801e-07 1.3863933e-07 2.5959745e-07 1.6995724e-07 -1999.6816 0 249966 -1999.6816 -1999.6816 -5.9705253e-09 2.3452853e-08 -2.3307709e-08 -1.8056721e-08 -1999.6816 0 Loop time of 2.50231 on 1 procs for 1060 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.62797924 -1999.68158195 -1999.68158195 Force two-norm initial, final = 13.9124 4.98021e-11 Force max component initial, final = 12.5028 1.68718e-11 Final line search alpha, max atom move = 1 1.68718e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.936 | 1.936 | 1.936 | 0.0 | 77.37 Neigh | 0.21024 | 0.21024 | 0.21024 | 0.0 | 8.40 Comm | 0.098559 | 0.098559 | 0.098559 | 0.0 | 3.94 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0012176 | 0.0012176 | 0.0012176 | 0.0 | 0.05 Other | | 0.256 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 160 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249966 -1998.9125 -1998.9125 5433.5952 -3092.4931 3915.5676 15477.711 -1998.9125 0 250000 -1998.9525 -1998.9525 -167.05902 -405.56575 -234.50242 138.89111 -1998.9525 0 250100 -1998.9552 -1998.9552 76.401447 206.0964 189.151 -166.04306 -1998.9552 0 250200 -1998.9553 -1998.9553 6.8210176 -9.5362443 -8.9560351 38.955332 -1998.9553 0 250300 -1998.9553 -1998.9553 -3.7993169 -2.5234634 -6.8497127 -2.0247745 -1998.9553 0 250400 -1998.9553 -1998.9553 -0.86087469 1.8106443 -0.53731194 -3.8559564 -1998.9553 0 250500 -1998.9553 -1998.9553 -0.050324313 0.060938523 0.027219938 -0.2391314 -1998.9553 0 250600 -1998.9553 -1998.9553 -0.050711592 -0.038486684 -0.084361621 -0.029286471 -1998.9553 0 250700 -1998.9553 -1998.9553 -8.8101867e-05 0.0032896207 0.0021882328 -0.0057421591 -1998.9553 0 250800 -1998.9553 -1998.9553 6.4105169e-08 1.0508032e-08 5.3413441e-08 1.2839403e-07 -1998.9553 0 250862 -1998.9553 -1998.9553 2.0761605e-08 3.8868323e-08 -1.3305134e-08 3.6721628e-08 -1998.9553 0 Loop time of 1.7981 on 1 procs for 896 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 = -1998.91253665 -1998.95525841 -1998.95525841 Force two-norm initial, final = 12.299 6.06733e-11 Force max component initial, final = 11.1332 2.79679e-11 Final line search alpha, max atom move = 1 2.79679e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.284 | 1.284 | 1.284 | 0.0 | 71.41 Neigh | 0.30102 | 0.30102 | 0.30102 | 0.0 | 16.74 Comm | 0.063389 | 0.063389 | 0.063389 | 0.0 | 3.53 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.05 Other | | 0.1486 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 188 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 : 250862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250862 -1998.3325 -1998.3325 4535.12 -2277.6274 3088.4656 12794.522 -1998.3325 0 250900 -1998.36 -1998.36 62.771427 639.64033 47.997984 -499.32403 -1998.36 0 251000 -1998.3614 -1998.3614 -15.216401 -33.744161 28.646407 -40.551449 -1998.3614 0 251100 -1998.3614 -1998.3614 6.6274701 19.00897 -5.6437156 6.5171558 -1998.3614 0 251200 -1998.3614 -1998.3614 10.279201 3.9698791 17.955886 8.911838 -1998.3614 0 251300 -1998.3614 -1998.3614 0.20969414 -1.6926681 3.4468655 -1.1251151 -1998.3614 0 251400 -1998.3614 -1998.3614 0.020124269 -0.052232218 -0.019627826 0.13223285 -1998.3614 0 251500 -1998.3614 -1998.3614 0.00014575066 0.00070504409 -0.00028575546 1.7963339e-05 -1998.3614 0 251600 -1998.3614 -1998.3614 -1.475239e-07 -2.1573226e-06 -1.9724907e-06 3.6872416e-06 -1998.3614 0 251651 -1998.3614 -1998.3614 2.9491396e-07 -3.9115268e-07 7.5850222e-07 5.1739235e-07 -1998.3614 0 Loop time of 1.47003 on 1 procs for 789 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 = -1998.33250746 -1998.36141054 -1998.36141054 Force two-norm initial, final = 10.096 7.7316e-10 Force max component initial, final = 9.2056 5.45846e-10 Final line search alpha, max atom move = 1 5.45846e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1159 | 1.1159 | 1.1159 | 0.0 | 75.91 Neigh | 0.16953 | 0.16953 | 0.16953 | 0.0 | 11.53 Comm | 0.053707 | 0.053707 | 0.053707 | 0.0 | 3.65 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.06 Other | | 0.1298 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 155 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251651 -1997.9082 -1997.9082 3271.6281 -1734.4857 2196.2933 9353.0768 -1997.9082 0 251700 -1997.9232 -1997.9232 -378.88925 -869.83164 215.12356 -481.95967 -1997.9232 0 251800 -1997.9239 -1997.9239 6.0920306 14.783643 1.4466865 2.0457625 -1997.9239 0 251900 -1997.9239 -1997.9239 -5.7608607 -6.6552097 -21.892359 11.264987 -1997.9239 0 252000 -1997.9239 -1997.9239 2.109987 0.50987423 1.5865018 4.233585 -1997.9239 0 252100 -1997.9239 -1997.9239 -0.066496598 0.082197958 -0.043647803 -0.23803995 -1997.9239 0 252200 -1997.9239 -1997.9239 0.096776623 0.21410873 0.13913757 -0.062916435 -1997.9239 0 252272 -1997.9239 -1997.9239 -0.052319886 -0.004812663 0.24970013 -0.40184712 -1997.9239 0 Loop time of 1.16835 on 1 procs for 621 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 = -1997.90815101 -1997.92386481 -1997.92386481 Force two-norm initial, final = 7.38094 0.000435454 Force max component initial, final = 6.73103 0.000289189 Final line search alpha, max atom move = 1 0.000289189 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86538 | 0.86538 | 0.86538 | 0.0 | 74.07 Neigh | 0.16116 | 0.16116 | 0.16116 | 0.0 | 13.79 Comm | 0.041381 | 0.041381 | 0.041381 | 0.0 | 3.54 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.05 Other | | 0.09966 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 136 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 : 252272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252272 -1997.647 -1997.647 1979.4153 -1089.9484 1275.7358 5752.4584 -1997.647 0 252300 -1997.6523 -1997.6523 270.93691 775.71176 183.34915 -146.25018 -1997.6523 0 252400 -1997.653 -1997.653 11.577571 -1.1177021 -11.751266 47.60168 -1997.653 0 252500 -1997.653 -1997.653 -6.6852749 -9.8314341 -10.693915 0.46952419 -1997.653 0 252600 -1997.653 -1997.653 0.44627041 -0.29297283 0.48399593 1.1477881 -1997.653 0 252700 -1997.653 -1997.653 -0.10777548 -0.11068732 -0.081932136 -0.13070699 -1997.653 0 252800 -1997.653 -1997.653 -0.0014968315 -0.00080320851 -0.0019790327 -0.0017082533 -1997.653 0 252900 -1997.653 -1997.653 -0.00018831047 -0.00073749558 0.00036121058 -0.00018864639 -1997.653 0 253000 -1997.653 -1997.653 9.0856238e-08 -4.3128629e-06 2.2405262e-06 2.3449054e-06 -1997.653 0 253052 -1997.653 -1997.653 2.2372051e-07 1.5400039e-07 -1.3348208e-08 5.3050935e-07 -1997.653 0 Loop time of 1.39194 on 1 procs for 780 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 = -1997.64695754 -1997.65299432 -1997.65299432 Force two-norm initial, final = 4.53133 4.05817e-10 Force max component initial, final = 4.14051 3.81847e-10 Final line search alpha, max atom move = 1 3.81847e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0436 | 1.0436 | 1.0436 | 0.0 | 74.98 Neigh | 0.16222 | 0.16222 | 0.16222 | 0.0 | 11.65 Comm | 0.051261 | 0.051261 | 0.051261 | 0.0 | 3.68 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.06 Other | | 0.1338 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 156 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253052 -1997.5526 -1997.5526 737.37478 -382.59102 471.15092 2123.5645 -1997.5526 0 253100 -1997.5534 -1997.5534 39.616788 -57.642528 118.64626 57.846632 -1997.5534 0 253200 -1997.5535 -1997.5535 -1.0505388 -1.6049394 -1.485204 -0.061473033 -1997.5535 0 253300 -1997.5535 -1997.5535 -0.30018536 2.006578 -0.075268875 -2.8318652 -1997.5535 0 253354 -1997.5535 -1997.5535 0.090897339 0.29323974 0.043384052 -0.063931771 -1997.5535 0 Loop time of 0.561017 on 1 procs for 302 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.55261389 -1997.5534527 -1997.5534527 Force two-norm initial, final = 1.6708 0.000323533 Force max component initial, final = 1.52866 0.0002111 Final line search alpha, max atom move = 1 0.0002111 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40219 | 0.40219 | 0.40219 | 0.0 | 71.69 Neigh | 0.086051 | 0.086051 | 0.086051 | 0.0 | 15.34 Comm | 0.021801 | 0.021801 | 0.021801 | 0.0 | 3.89 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.06 Other | | 0.05057 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 253354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253354 -1997.6249 -1997.6249 -574.81224 182.93574 -346.70531 -1560.6672 -1997.6249 0 253400 -1997.6253 -1997.6253 -65.596656 -73.136926 10.030949 -133.68399 -1997.6253 0 253500 -1997.6253 -1997.6253 -0.317331 6.4984818 -8.5775785 1.1271037 -1997.6253 0 253600 -1997.6253 -1997.6253 2.2801998 3.8127502 -0.236046 3.2638951 -1997.6253 0 253700 -1997.6253 -1997.6253 -0.8206336 -2.3444768 -1.2009379 1.0835139 -1997.6253 0 253800 -1997.6253 -1997.6253 0.0029944978 -0.17865845 0.11041973 0.077222219 -1997.6253 0 253900 -1997.6253 -1997.6253 -0.00065921574 -0.0078894497 -0.0014589782 0.0073707807 -1997.6253 0 254000 -1997.6253 -1997.6253 -1.3062358e-06 3.7226076e-05 -4.2545266e-06 -3.6890257e-05 -1997.6253 0 254100 -1997.6253 -1997.6253 1.3148546e-07 3.3991253e-06 1.694947e-06 -4.6996159e-06 -1997.6253 0 254175 -1997.6253 -1997.6253 6.2681869e-08 -1.5206e-07 3.0905809e-07 3.1047522e-08 -1997.6253 0 Loop time of 1.33863 on 1 procs for 821 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.6248786 -1997.62529481 -1997.62529481 Force two-norm initial, final = 1.21042 2.78478e-10 Force max component initial, final = 1.1235 2.2248e-10 Final line search alpha, max atom move = 1 2.2248e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0798 | 1.0798 | 1.0798 | 0.0 | 80.66 Neigh | 0.076362 | 0.076362 | 0.076362 | 0.0 | 5.70 Comm | 0.048794 | 0.048794 | 0.048794 | 0.0 | 3.65 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.07 Other | | 0.1326 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 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 : 254175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254175 -1997.8643 -1997.8643 -1580.4316 990.71896 -919.9698 -4812.0441 -1997.8643 0 254200 -1997.8683 -1997.8683 -1418.0436 -1187.8399 -1681.0039 -1385.287 -1997.8683 0 254300 -1997.8688 -1997.8688 9.0215547 19.544039 16.222898 -8.7022728 -1997.8688 0 254400 -1997.8688 -1997.8688 1.3858469 1.4096441 1.4076344 1.3402622 -1997.8688 0 254500 -1997.8688 -1997.8688 0.021120132 -1.961169 -0.71376251 2.7382919 -1997.8688 0 254600 -1997.8688 -1997.8688 0.15731942 -0.38273 0.21740624 0.63728202 -1997.8688 0 254700 -1997.8688 -1997.8688 -0.0067960809 -0.014134264 0.0059933645 -0.012247343 -1997.8688 0 254800 -1997.8688 -1997.8688 -1.4242234e-05 -1.5309028e-05 -1.0428423e-05 -1.6989251e-05 -1997.8688 0 254900 -1997.8688 -1997.8688 -7.0171516e-08 3.3004283e-08 1.5167733e-08 -2.5868656e-07 -1997.8688 0 254973 -1997.8688 -1997.8688 -6.0125061e-08 -3.0203634e-08 -8.6931672e-08 -6.3239877e-08 -1997.8688 0 Loop time of 1.35243 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 = -1997.86428151 -1997.86881685 -1997.86881685 Force two-norm initial, final = 3.78578 9.08857e-11 Force max component initial, final = 3.46401 6.25738e-11 Final line search alpha, max atom move = 1 6.25738e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0533 | 1.0533 | 1.0533 | 0.0 | 77.88 Neigh | 0.118 | 0.118 | 0.118 | 0.0 | 8.73 Comm | 0.050304 | 0.050304 | 0.050304 | 0.0 | 3.72 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.06 Other | | 0.1298 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 107 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254973 -1998.2683 -1998.2683 -2904.2612 1573.0998 -1982.2645 -8303.6188 -1998.2683 0 255000 -1998.2802 -1998.2802 -1130.0497 -1637.6097 -24.513961 -1728.0254 -1998.2802 0 255100 -1998.2815 -1998.2815 -45.761387 48.239766 -411.29802 225.77409 -1998.2815 0 255200 -1998.2815 -1998.2815 1.7915164 0.50537651 3.914337 0.95483561 -1998.2815 0 255300 -1998.2815 -1998.2815 -1.1922676 -12.554734 -2.0469721 11.024904 -1998.2815 0 255400 -1998.2815 -1998.2815 -2.7781246 -3.4560107 -2.4928062 -2.3855571 -1998.2815 0 255500 -1998.2815 -1998.2815 -0.0096511189 -0.004881398 -0.011148567 -0.012923392 -1998.2815 0 255600 -1998.2815 -1998.2815 -0.00075849363 -0.0015493305 -5.3074143e-05 -0.00067307622 -1998.2815 0 255700 -1998.2815 -1998.2815 9.8654101e-05 8.545263e-05 9.5620262e-05 0.00011488941 -1998.2815 0 255800 -1998.2815 -1998.2815 -4.0648919e-07 -1.3140315e-06 7.2914179e-07 -6.3457785e-07 -1998.2815 0 255890 -1998.2815 -1998.2815 -1.2553009e-08 -1.5022394e-07 1.353421e-08 9.9030703e-08 -1998.2815 0 Loop time of 1.54998 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.26832418 -1998.28150459 -1998.28150459 Force two-norm initial, final = 6.55287 1.3663e-10 Force max component initial, final = 5.97694 1.0811e-10 Final line search alpha, max atom move = 1 1.0811e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1918 | 1.1918 | 1.1918 | 0.0 | 76.89 Neigh | 0.15259 | 0.15259 | 0.15259 | 0.0 | 9.84 Comm | 0.058016 | 0.058016 | 0.058016 | 0.0 | 3.74 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.06 Other | | 0.1463 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 142 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255890 -1998.8274 -1998.8274 -3893.3547 2090.2125 -2602.9702 -11167.306 -1998.8274 0 255900 -1998.8469 -1998.8469 -2067.5309 3525.7985 -4410.7755 -5317.6156 -1998.8469 0 256000 -1998.852 -1998.852 -203.59711 -319.49818 314.69088 -605.98403 -1998.852 0 256100 -1998.8521 -1998.8521 4.9203222 -12.956723 16.247645 11.470044 -1998.8521 0 256200 -1998.8521 -1998.8521 -23.020336 -22.162888 -32.560972 -14.337146 -1998.8521 0 256300 -1998.8521 -1998.8521 -0.28539649 1.1897278 6.0327075 -8.0786248 -1998.8521 0 256400 -1998.8521 -1998.8521 0.006159262 -0.012315257 -0.0067639379 0.037556981 -1998.8521 0 256500 -1998.8521 -1998.8521 -0.0043926391 -0.00012087872 0.00084882301 -0.013905861 -1998.8521 0 256600 -1998.8521 -1998.8521 -0.0032141905 0.0055406191 -0.012995238 -0.0021879529 -1998.8521 0 256700 -1998.8521 -1998.8521 4.9035018e-07 -2.1298696e-06 -3.0280109e-06 6.628931e-06 -1998.8521 0 256768 -1998.8521 -1998.8521 -9.0603591e-08 -1.2732702e-07 3.1485143e-08 -1.7596889e-07 -1998.8521 0 Loop time of 1.87387 on 1 procs for 878 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 = -1998.82735152 -1998.85206382 -1998.85206382 Force two-norm initial, final = 8.81096 1.87422e-10 Force max component initial, final = 8.03694 1.26645e-10 Final line search alpha, max atom move = 1 1.26645e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4712 | 1.4712 | 1.4712 | 0.0 | 78.51 Neigh | 0.165 | 0.165 | 0.165 | 0.0 | 8.81 Comm | 0.068758 | 0.068758 | 0.068758 | 0.0 | 3.67 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.05 Other | | 0.1678 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 158 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256768 -1999.5226 -1999.5226 -4753.3459 2690.6187 -3337.6986 -13612.958 -1999.5226 0 256800 -1999.5568 -1999.5568 -319.30309 222.21564 -916.77711 -263.3478 -1999.5568 0 256900 -1999.5601 -1999.5601 147.15448 143.44528 63.360979 234.65718 -1999.5601 0 257000 -1999.5602 -1999.5602 2.5406732 7.3955147 2.2938814 -2.0673766 -1999.5602 0 257100 -1999.5602 -1999.5602 1.8088907 4.0739021 2.6414809 -1.2887109 -1999.5602 0 257200 -1999.5602 -1999.5602 0.06532487 0.028939822 0.15541474 0.011620048 -1999.5602 0 257300 -1999.5602 -1999.5602 -0.0025744364 -0.014084403 -0.019269676 0.025630769 -1999.5602 0 257400 -1999.5602 -1999.5602 -0.00013776074 0.0009691126 -0.00069002506 -0.00069236976 -1999.5602 0 257500 -1999.5602 -1999.5602 4.861099e-06 1.646577e-06 6.1501221e-06 6.7865979e-06 -1999.5602 0 257578 -1999.5602 -1999.5602 2.9974864e-08 3.3315644e-08 4.1548591e-08 1.5060356e-08 -1999.5602 0 Loop time of 1.53954 on 1 procs for 810 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 = -1999.52259589 -1999.56017909 -1999.56017909 Force two-norm initial, final = 10.7887 6.93756e-11 Force max component initial, final = 9.79495 2.9889e-11 Final line search alpha, max atom move = 1 2.9889e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1718 | 1.1718 | 1.1718 | 0.0 | 76.11 Neigh | 0.1737 | 0.1737 | 0.1737 | 0.0 | 11.28 Comm | 0.053385 | 0.053385 | 0.053385 | 0.0 | 3.47 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.06 Other | | 0.1396 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62517 ave 62517 max 62517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62517 Ave neighs/atom = 538.94 Neighbor list builds = 148 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 : 257578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257578 -2000.3198 -2000.3198 -5355.6737 3233.9985 -4049.4044 -15251.615 -2000.3198 0 257600 -2000.3634 -2000.3634 1420.4049 836.75975 624.79351 2799.6614 -2000.3634 0 257700 -2000.3681 -2000.3681 389.54487 363.12081 500.51088 305.00293 -2000.3681 0 257800 -2000.3682 -2000.3682 1.1378836 -9.20484 15.805978 -3.187487 -2000.3682 0 257900 -2000.3682 -2000.3682 9.5484553 9.9139991 2.9200028 15.811364 -2000.3682 0 258000 -2000.3682 -2000.3682 0.53757327 0.083334964 -0.69247434 2.2218592 -2000.3682 0 258100 -2000.3682 -2000.3682 0.0036570566 0.10597379 0.23842334 -0.33342596 -2000.3682 0 258200 -2000.3682 -2000.3682 0.031309274 0.085559815 -0.016541921 0.024909926 -2000.3682 0 258300 -2000.3682 -2000.3682 -2.4738266e-06 0.00035435505 -0.00080729132 0.00044551479 -2000.3682 0 258400 -2000.3682 -2000.3682 -7.7236477e-09 1.1870322e-07 -1.2569206e-07 -1.6182103e-08 -2000.3682 0 258495 -2000.3682 -2000.3682 -1.8132751e-08 -2.3599507e-08 -2.8098023e-08 -2.7007235e-09 -2000.3682 0 Loop time of 1.66405 on 1 procs for 917 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 = -2000.31975719 -2000.36818087 -2000.36818087 Force two-norm initial, final = 12.1737 4.51641e-11 Force max component initial, final = 10.9711 2.02075e-11 Final line search alpha, max atom move = 1 2.02075e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2576 | 1.2576 | 1.2576 | 0.0 | 75.58 Neigh | 0.18724 | 0.18724 | 0.18724 | 0.0 | 11.25 Comm | 0.069685 | 0.069685 | 0.069685 | 0.0 | 4.19 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.06 Other | | 0.1483 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62581 ave 62581 max 62581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62581 Ave neighs/atom = 539.491 Neighbor list builds = 170 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 : 258495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258495 -2001.153 -2001.153 -5449.2057 3887.0316 -4655.4348 -15579.214 -2001.153 0 258500 -2001.1872 -2001.1872 -2252.3583 2629.7944 -6373.4099 -3013.4593 -2001.1872 0 258600 -2001.2037 -2001.2037 97.384564 63.633238 221.08413 7.4363252 -2001.2037 0 258700 -2001.2041 -2001.2041 -69.071149 16.396695 -67.152204 -156.45794 -2001.2041 0 258800 -2001.2041 -2001.2041 -36.472775 -114.84984 3.7522931 1.6792222 -2001.2041 0 258900 -2001.2041 -2001.2041 3.6387298 2.3331511 4.9766767 3.6063615 -2001.2041 0 259000 -2001.2041 -2001.2041 1.112766 1.292472 0.8633704 1.1824555 -2001.2041 0 259100 -2001.2041 -2001.2041 0.081729964 -0.071503448 0.19721961 0.11947373 -2001.2041 0 259200 -2001.2041 -2001.2041 -5.1160331e-07 2.0028117e-06 -1.6398687e-06 -1.897753e-06 -2001.2041 0 259234 -2001.2041 -2001.2041 3.1506672e-07 7.0154115e-06 -6.6996228e-06 6.2941139e-07 -2001.2041 0 Loop time of 1.47941 on 1 procs for 739 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 = -2001.15299402 -2001.20410842 -2001.20410842 Force two-norm initial, final = 12.6224 1.2423e-08 Force max component initial, final = 11.2035 5.04277e-09 Final line search alpha, max atom move = 1 5.04277e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0829 | 1.0829 | 1.0829 | 0.0 | 73.20 Neigh | 0.21721 | 0.21721 | 0.21721 | 0.0 | 14.68 Comm | 0.051822 | 0.051822 | 0.051822 | 0.0 | 3.50 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.05 Other | | 0.1265 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62589 ave 62589 max 62589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62589 Ave neighs/atom = 539.56 Neighbor list builds = 198 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259234 -2001.9105 -2001.9105 -4819.3787 4482.8032 -5052.0272 -13888.912 -2001.9105 0 259300 -2001.9512 -2001.9512 132.22504 287.95631 214.52399 -105.80516 -2001.9512 0 259400 -2001.9519 -2001.9519 -33.917817 -61.946746 -46.043463 6.2367565 -2001.9519 0 259500 -2001.9519 -2001.9519 -58.133437 -36.984006 -58.662939 -78.753366 -2001.9519 0 259600 -2001.952 -2001.952 -2.111144 -0.72681666 -2.3948262 -3.2117891 -2001.952 0 259700 -2001.952 -2001.952 -0.0818351 -1.2471944 0.63716637 0.36452277 -2001.952 0 259800 -2001.952 -2001.952 -0.0014905586 -0.0017846799 -0.0016477247 -0.0010392711 -2001.952 0 259900 -2001.952 -2001.952 2.3696149e-05 -3.7412402e-05 2.6561378e-06 0.00010584471 -2001.952 0 259972 -2001.952 -2001.952 -1.7167411e-08 5.1279185e-08 -5.4554357e-08 -4.822706e-08 -2001.952 0 Loop time of 1.50207 on 1 procs for 738 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 = -2001.91048757 -2001.95195247 -2001.95195247 Force two-norm initial, final = 11.6291 2.42973e-10 Force max component initial, final = 9.98509 7.29742e-11 Final line search alpha, max atom move = 1 7.29742e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0543 | 1.0543 | 1.0543 | 0.0 | 70.19 Neigh | 0.22482 | 0.22482 | 0.22482 | 0.0 | 14.97 Comm | 0.086353 | 0.086353 | 0.086353 | 0.0 | 5.75 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.06 Other | | 0.1356 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 184 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 : 259972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259972 -2002.4311 -2002.4311 -3157.9021 4919.5032 -5207.2857 -9185.9238 -2002.4311 0 260000 -2002.4486 -2002.4486 272.71269 711.28397 -188.97207 295.82618 -2002.4486 0 260100 -2002.4502 -2002.4502 6.4603231 29.251604 2.8262091 -12.696844 -2002.4502 0 260200 -2002.4502 -2002.4502 7.2503419 10.951378 3.4794246 7.3202234 -2002.4502 0 260300 -2002.4502 -2002.4502 -0.92680711 -1.4557839 -1.3175058 -0.007131712 -2002.4502 0 260400 -2002.4502 -2002.4502 -0.1716464 0.43125588 -1.1304283 0.18423317 -2002.4502 0 260475 -2002.4502 -2002.4502 -0.095006234 -0.15955821 -0.050343142 -0.075117346 -2002.4502 0 Loop time of 1.00226 on 1 procs for 503 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.43113277 -2002.45016239 -2002.45016239 Force two-norm initial, final = 8.69787 0.000218708 Force max component initial, final = 6.60233 0.000114639 Final line search alpha, max atom move = 1 0.000114639 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71057 | 0.71057 | 0.71057 | 0.0 | 70.90 Neigh | 0.16124 | 0.16124 | 0.16124 | 0.0 | 16.09 Comm | 0.03943 | 0.03943 | 0.03943 | 0.0 | 3.93 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.06 Other | | 0.0903 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 136 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 : 260475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260475 -2002.5241 -2002.5241 -433.25299 5201.8994 -4884.4608 -1617.1976 -2002.5241 0 260500 -2002.5253 -2002.5253 87.543284 -0.24393277 140.30887 122.56492 -2002.5253 0 260600 -2002.5253 -2002.5253 -6.0495668 14.059276 -43.516272 11.308295 -2002.5253 0 260700 -2002.5253 -2002.5253 0.55288766 -3.4260593 0.020433263 5.064289 -2002.5253 0 260800 -2002.5253 -2002.5253 0.13338263 0.1749703 -0.2119221 0.4370997 -2002.5253 0 260866 -2002.5253 -2002.5253 -0.057270977 -0.064981966 -0.072390522 -0.034440444 -2002.5253 0 Loop time of 0.996692 on 1 procs for 391 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.52411314 -2002.52531509 -2002.52531509 Force two-norm initial, final = 5.27382 0.000118616 Force max component initial, final = 3.73825 5.20299e-05 Final line search alpha, max atom move = 1 5.20299e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76887 | 0.76887 | 0.76887 | 0.0 | 77.14 Neigh | 0.11614 | 0.11614 | 0.11614 | 0.0 | 11.65 Comm | 0.029762 | 0.029762 | 0.029762 | 0.0 | 2.99 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.05 Other | | 0.08136 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260866 -2002.0553 -2002.0553 3264.35 5038.4583 -4052.9963 8807.5879 -2002.0553 0 260900 -2002.0696 -2002.0696 987.89823 88.795839 1718.5421 1156.3567 -2002.0696 0 261000 -2002.0707 -2002.0707 -26.602628 -51.962903 -61.305903 33.460922 -2002.0707 0 261100 -2002.0707 -2002.0707 -6.6725672 -11.183011 -3.4863701 -5.3483206 -2002.0707 0 261200 -2002.0707 -2002.0707 0.13519628 1.6428339 -1.9730482 0.73580314 -2002.0707 0 261300 -2002.0707 -2002.0707 -0.073285686 -0.051969956 -0.053148421 -0.11473868 -2002.0707 0 261400 -2002.0707 -2002.0707 -0.027004452 -0.075670983 -0.026475665 0.021133293 -2002.0707 0 261500 -2002.0707 -2002.0707 -0.00020005721 -0.00023376712 -0.00015517544 -0.00021122906 -2002.0707 0 261600 -2002.0707 -2002.0707 1.0464471e-05 9.8250458e-05 -7.8138245e-05 1.12812e-05 -2002.0707 0 261700 -2002.0707 -2002.0707 5.2264738e-07 1.1544087e-06 2.2135113e-07 1.9218228e-07 -2002.0707 0 261752 -2002.0707 -2002.0707 -1.0127721e-08 -7.0416914e-09 -8.3806739e-09 -1.4960798e-08 -2002.0707 0 Loop time of 2.39944 on 1 procs for 886 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 = -2002.05528964 -2002.07066141 -2002.07066141 Force two-norm initial, final = 8.16028 3.27885e-11 Force max component initial, final = 6.32928 1.07507e-11 Final line search alpha, max atom move = 1 1.07507e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7855 | 1.7855 | 1.7855 | 0.0 | 74.41 Neigh | 0.25504 | 0.25504 | 0.25504 | 0.0 | 10.63 Comm | 0.13165 | 0.13165 | 0.13165 | 0.0 | 5.49 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.04 Other | | 0.226 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 154 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261752 -2001.0442 -2001.0442 7042.6336 4305.4599 -2891.0121 19713.453 -2001.0442 0 261800 -2001.1123 -2001.1123 1538.2976 883.73735 3694.3792 36.776088 -2001.1123 0 261900 -2001.1152 -2001.1152 77.801499 -70.763181 -69.120669 373.28835 -2001.1152 0 262000 -2001.1153 -2001.1153 -14.376874 -33.869242 -32.586167 23.324787 -2001.1153 0 262100 -2001.1153 -2001.1153 -2.9437809 -4.6349714 5.947446 -10.143817 -2001.1153 0 262200 -2001.1153 -2001.1153 -2.2045882 -4.1793057 -4.0792019 1.6447431 -2001.1153 0 262300 -2001.1153 -2001.1153 -0.61659109 0.30797571 -1.6290422 -0.52870675 -2001.1153 0 262400 -2001.1153 -2001.1153 -1.0846 -0.88670442 -0.48309554 -1.8839999 -2001.1153 0 262500 -2001.1153 -2001.1153 0.777952 0.93588853 0.040985703 1.3569818 -2001.1153 0 262600 -2001.1153 -2001.1153 0.34723712 0.06318968 0.80715564 0.17136605 -2001.1153 0 262700 -2001.1153 -2001.1153 0.067521811 0.13403111 0.013212591 0.055321733 -2001.1153 0 262800 -2001.1153 -2001.1153 0.0064642612 0.011235949 0.0052927832 0.0028640512 -2001.1153 0 262847 -2001.1153 -2001.1153 -0.00044908336 -0.010683192 0.0065955905 0.0027403516 -2001.1153 0 Loop time of 2.24202 on 1 procs for 1095 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.04424947 -2001.11530376 -2001.11530376 Force two-norm initial, final = 15.4649 1.40761e-05 Force max component initial, final = 14.1685 7.68068e-06 Final line search alpha, max atom move = 1 7.68068e-06 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.653 | 1.653 | 1.653 | 0.0 | 73.73 Neigh | 0.27671 | 0.27671 | 0.27671 | 0.0 | 12.34 Comm | 0.084738 | 0.084738 | 0.084738 | 0.0 | 3.78 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.05 Other | | 0.2262 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 198 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262847 -1999.6704 -1999.6704 10019.92 3225.8759 -1680.763 28514.647 -1999.6704 0 262900 -1999.8054 -1999.8054 741.65026 -731.53599 -725.19345 3681.6802 -1999.8054 0 263000 -1999.8104 -1999.8104 -28.716545 4.5596747 -34.084323 -56.624985 -1999.8104 0 263100 -1999.8104 -1999.8104 -12.264698 -13.947254 -16.114397 -6.7324444 -1999.8104 0 263200 -1999.8104 -1999.8104 2.2506809 -3.2595896 7.0763056 2.9353266 -1999.8104 0 263300 -1999.8104 -1999.8104 0.27405518 0.46470484 -0.077669297 0.43513 -1999.8104 0 263400 -1999.8104 -1999.8104 0.19625829 0.14442354 -0.18361911 0.62797045 -1999.8104 0 263500 -1999.8104 -1999.8104 0.0037766688 -0.066811972 0.098894286 -0.020752308 -1999.8104 0 263600 -1999.8104 -1999.8104 -0.00096214448 0.0007587746 0.002416287 -0.0060614951 -1999.8104 0 263700 -1999.8104 -1999.8104 -2.064923e-05 -2.8655447e-05 -1.5732603e-05 -1.7559639e-05 -1999.8104 0 263713 -1999.8104 -1999.8104 1.6312352e-06 1.5829497e-06 2.0337345e-06 1.2770213e-06 -1999.8104 0 Loop time of 2.59851 on 1 procs for 866 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.67037665 -1999.81039345 -1999.81039345 Force two-norm initial, final = 21.8437 2.72274e-09 Force max component initial, final = 20.5007 1.46286e-09 Final line search alpha, max atom move = 1 1.46286e-09 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8672 | 1.8672 | 1.8672 | 0.0 | 71.86 Neigh | 0.42956 | 0.42956 | 0.42956 | 0.0 | 16.53 Comm | 0.061229 | 0.061229 | 0.061229 | 0.0 | 2.36 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.04 Other | | 0.2392 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 180 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263713 -1998.1577 -1998.1577 11394.244 1676.8124 -865.65807 33371.577 -1998.1577 0 263800 -1998.3396 -1998.3396 488.2287 -1149.0254 1922.3211 691.39045 -1998.3396 0 263900 -1998.3417 -1998.3417 46.796975 18.674382 39.431011 82.285531 -1998.3417 0 264000 -1998.3418 -1998.3418 -19.105184 -30.673261 -7.2728867 -19.369405 -1998.3418 0 264100 -1998.3418 -1998.3418 -1.6537408 -3.0749881 -1.3648878 -0.52134666 -1998.3418 0 264200 -1998.3418 -1998.3418 1.1430098 1.188775 0.93560706 1.3046475 -1998.3418 0 264300 -1998.3418 -1998.3418 0.021133601 -0.33328551 0.47682416 -0.080137844 -1998.3418 0 264400 -1998.3418 -1998.3418 -0.099209943 -0.040189345 -0.50774077 0.25030028 -1998.3418 0 264500 -1998.3418 -1998.3418 0.016879793 -0.063669103 0.011134635 0.10317385 -1998.3418 0 264552 -1998.3418 -1998.3418 0.0015796183 -0.0015252574 0.014818204 -0.0085540918 -1998.3418 0 Loop time of 1.87644 on 1 procs for 839 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 = -1998.15765503 -1998.3417697 -1998.3417697 Force two-norm initial, final = 25.4007 1.24598e-05 Force max component initial, final = 24.0037 1.06639e-05 Final line search alpha, max atom move = 1 1.06639e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4048 | 1.4048 | 1.4048 | 0.0 | 74.86 Neigh | 0.21736 | 0.21736 | 0.21736 | 0.0 | 11.58 Comm | 0.058801 | 0.058801 | 0.058801 | 0.0 | 3.13 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.05 Other | | 0.1944 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 176 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264552 -1996.669 -1996.669 11637.016 362.80442 -251.6607 34799.904 -1996.669 0 264600 -1996.8552 -1996.8552 -1081.11 -2026.485 868.47989 -2085.3249 -1996.8552 0 264700 -1996.8631 -1996.8631 168.05325 305.09088 25.457531 173.61133 -1996.8631 0 264800 -1996.8633 -1996.8633 9.4267297 6.6270853 8.0592733 13.59383 -1996.8633 0 264900 -1996.8633 -1996.8633 -2.3461694 -1.2969057 -2.7156544 -3.0259481 -1996.8633 0 265000 -1996.8633 -1996.8633 0.25890704 0.51083597 0.282428 -0.016542857 -1996.8633 0 265100 -1996.8633 -1996.8633 0.047939575 0.079697599 0.10613373 -0.042012607 -1996.8633 0 265200 -1996.8633 -1996.8633 0.014712606 0.032464444 0.01486457 -0.0031911973 -1996.8633 0 265300 -1996.8633 -1996.8633 3.1024003e-05 -0.0031403394 0.0036861452 -0.00045273381 -1996.8633 0 265400 -1996.8633 -1996.8633 -5.3617069e-08 -6.3643636e-08 -5.3897343e-08 -4.3310226e-08 -1996.8633 0 265415 -1996.8633 -1996.8633 6.1045395e-08 7.068398e-08 6.4005736e-08 4.8446469e-08 -1996.8633 0 Loop time of 1.7485 on 1 procs for 863 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 = -1996.66903867 -1996.86329813 -1996.86329813 Force two-norm initial, final = 26.4234 9.82282e-11 Force max component initial, final = 25.0444 5.0904e-11 Final line search alpha, max atom move = 1 5.0904e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3354 | 1.3354 | 1.3354 | 0.0 | 76.37 Neigh | 0.199 | 0.199 | 0.199 | 0.0 | 11.38 Comm | 0.07529 | 0.07529 | 0.07529 | 0.0 | 4.31 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.05 Other | | 0.1377 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 192 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265415 -1995.2938 -1995.2938 11119.142 -500.48677 189.81088 33668.102 -1995.2938 0 265500 -1995.4711 -1995.4711 482.5256 1110.2473 11.013488 326.31603 -1995.4711 0 265600 -1995.4727 -1995.4727 -2.4272246 28.987117 -8.1777538 -28.091037 -1995.4727 0 265700 -1995.4728 -1995.4728 -39.358138 -48.047759 -91.419564 21.392909 -1995.4728 0 265800 -1995.4728 -1995.4728 -7.0620458 -11.295157 5.5646623 -15.455643 -1995.4728 0 265900 -1995.4728 -1995.4728 -4.5871177 -6.619547 -6.5817747 -0.56003135 -1995.4728 0 266000 -1995.4728 -1995.4728 -1.2962069 -1.4036685 -0.15236298 -2.3325892 -1995.4728 0 266100 -1995.4728 -1995.4728 -1.2162087 -1.0354849 -0.69973677 -1.9134046 -1995.4728 0 266200 -1995.4728 -1995.4728 0.6580162 0.62680056 1.2810319 0.066216115 -1995.4728 0 266300 -1995.4728 -1995.4728 0.31478347 0.82469021 0.10634255 0.013317667 -1995.4728 0 266400 -1995.4728 -1995.4728 0.14592415 0.23038958 0.002360414 0.20502244 -1995.4728 0 266500 -1995.4728 -1995.4728 0.0143565 0.0082290693 0.026005598 0.0088348332 -1995.4728 0 266600 -1995.4728 -1995.4728 0.00057741442 1.3679775e-05 -0.00022532059 0.0019438841 -1995.4728 0 266700 -1995.4728 -1995.4728 8.5495831e-05 5.6603649e-05 4.4196177e-05 0.00015568767 -1995.4728 0 266800 -1995.4728 -1995.4728 -4.3250763e-08 -1.6426926e-07 5.5460464e-08 -2.0943493e-08 -1995.4728 0 266882 -1995.4728 -1995.4728 1.285707e-08 7.1263791e-08 -3.606567e-08 3.3730883e-09 -1995.4728 0 Loop time of 2.85856 on 1 procs for 1467 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 = -1995.29381347 -1995.47276551 -1995.47276551 Force two-norm initial, final = 25.5371 6.92266e-11 Force max component initial, final = 24.2436 5.13499e-11 Final line search alpha, max atom move = 1 5.13499e-11 Iterations, force evaluations = 1467 2934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1959 | 2.1959 | 2.1959 | 0.0 | 76.82 Neigh | 0.24197 | 0.24197 | 0.24197 | 0.0 | 8.46 Comm | 0.11657 | 0.11657 | 0.11657 | 0.0 | 4.08 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.01 Modify | 0.0017099 | 0.0017099 | 0.0017099 | 0.0 | 0.06 Other | | 0.302 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 208 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266882 -1994.0722 -1994.0722 10049.823 -1106.0691 361.91299 30893.624 -1994.0722 0 266900 -1994.2019 -1994.2019 1522.2856 -5917.0489 2810.3716 7673.5341 -1994.2019 0 267000 -1994.2222 -1994.2222 3.6942583 127.06785 42.126174 -158.11125 -1994.2222 0 267100 -1994.2223 -1994.2223 58.210775 251.09319 47.567678 -124.02855 -1994.2223 0 267200 -1994.2223 -1994.2223 -1.4490943 -1.8995466 -1.769423 -0.67831317 -1994.2223 0 267300 -1994.2223 -1994.2223 -3.4197433 -2.4804565 -3.375349 -4.4034243 -1994.2223 0 267400 -1994.2223 -1994.2223 -0.0051799067 0.023084674 -0.018717723 -0.019906671 -1994.2223 0 267500 -1994.2223 -1994.2223 -0.0053750823 -0.01316878 0.035096438 -0.038052905 -1994.2223 0 267600 -1994.2223 -1994.2223 0.00010662166 -0.0011158257 -0.00099242642 0.0024281171 -1994.2223 0 267700 -1994.2223 -1994.2223 1.2175645e-07 2.9493474e-07 6.8948652e-08 1.3859691e-09 -1994.2223 0 267771 -1994.2223 -1994.2223 -4.5490365e-08 -3.0178841e-08 -1.188392e-08 -9.4408335e-08 -1994.2223 0 Loop time of 1.79734 on 1 procs for 889 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 = -1994.07220702 -1994.22231932 -1994.22231932 Force two-norm initial, final = 23.4234 1.05812e-10 Force max component initial, final = 22.2584 6.80179e-11 Final line search alpha, max atom move = 1 6.80179e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3477 | 1.3477 | 1.3477 | 0.0 | 74.98 Neigh | 0.21743 | 0.21743 | 0.21743 | 0.0 | 12.10 Comm | 0.066183 | 0.066183 | 0.066183 | 0.0 | 3.68 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.06 Other | | 0.1647 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 168 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267771 -1993.0186 -1993.0186 8867.6718 -1233.8796 438.73434 27398.161 -1993.0186 0 267800 -1993.1271 -1993.1271 3871.0521 2761.1711 3299.4899 5552.4953 -1993.1271 0 267900 -1993.1357 -1993.1357 90.203049 74.030857 -193.4795 390.05779 -1993.1357 0 268000 -1993.1359 -1993.1359 5.8127147 6.4782078 2.9391053 8.0208312 -1993.1359 0 268100 -1993.1359 -1993.1359 3.555188 3.5307837 4.0565312 3.0782491 -1993.1359 0 268200 -1993.1359 -1993.1359 11.645117 4.0225499 7.4171539 23.495646 -1993.1359 0 268300 -1993.1359 -1993.1359 -2.2225594 -3.7547034 -4.095844 1.1828691 -1993.1359 0 268400 -1993.1359 -1993.1359 1.3862719 3.0300569 -0.4529792 1.5817379 -1993.1359 0 268417 -1993.1359 -1993.1359 -0.073398603 -0.26032801 -0.05356107 0.093693273 -1993.1359 0 Loop time of 1.46723 on 1 procs for 646 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 = -1993.01856391 -1993.13593372 -1993.13593372 Force two-norm initial, final = 20.758 0.000219118 Force max component initial, final = 19.7505 0.000187766 Final line search alpha, max atom move = 1 0.000187766 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0118 | 1.0118 | 1.0118 | 0.0 | 68.96 Neigh | 0.24506 | 0.24506 | 0.24506 | 0.0 | 16.70 Comm | 0.06316 | 0.06316 | 0.06316 | 0.0 | 4.30 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.05 Other | | 0.1462 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 179 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268417 -1992.1322 -1992.1322 7394.3313 -1590.115 448.07353 23325.035 -1992.1322 0 268500 -1992.2163 -1992.2163 119.41006 269.88865 -235.90958 324.25111 -1992.2163 0 268600 -1992.2181 -1992.2181 -27.157623 -28.592753 -40.086498 -12.793619 -1992.2181 0 268700 -1992.2181 -1992.2181 -32.836247 -29.918104 -48.382375 -20.208263 -1992.2181 0 268800 -1992.2181 -1992.2181 -0.41568511 -5.1440137 0.011881379 3.8850769 -1992.2181 0 268900 -1992.2181 -1992.2181 0.13072846 0.15126856 0.13039782 0.11051901 -1992.2181 0 269000 -1992.2181 -1992.2181 0.39759635 0.40866282 0.47568779 0.30843844 -1992.2181 0 269100 -1992.2181 -1992.2181 0.024452216 0.043625989 -0.053468234 0.083198892 -1992.2181 0 269146 -1992.2181 -1992.2181 -0.068874443 -0.11442434 -0.026691936 -0.065507051 -1992.2181 0 Loop time of 2.89573 on 1 procs for 729 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 = -1992.13216061 -1992.21808969 -1992.21808969 Force two-norm initial, final = 17.6868 0.000101033 Force max component initial, final = 16.8225 8.25643e-05 Final line search alpha, max atom move = 1 8.25643e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9578 | 1.9578 | 1.9578 | 0.0 | 67.61 Neigh | 0.43371 | 0.43371 | 0.43371 | 0.0 | 14.98 Comm | 0.15899 | 0.15899 | 0.15899 | 0.0 | 5.49 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.03 Other | | 0.3441 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 211 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269146 -1991.4062 -1991.4062 6049.1477 -1442.4847 364.37983 19225.548 -1991.4062 0 269200 -1991.4636 -1991.4636 584.24292 406.48 804.12643 542.12232 -1991.4636 0 269300 -1991.4653 -1991.4653 -29.022552 -48.478708 -160.74802 122.15907 -1991.4653 0 269400 -1991.4653 -1991.4653 5.5566641 23.861093 -1.0878671 -6.1032336 -1991.4653 0 269500 -1991.4653 -1991.4653 0.72070264 0.50714331 0.76541044 0.88955416 -1991.4653 0 269600 -1991.4653 -1991.4653 0.036042558 0.015688685 0.039060372 0.053378617 -1991.4653 0 269700 -1991.4653 -1991.4653 -0.0073866911 -0.043587454 0.056844346 -0.035416965 -1991.4653 0 269800 -1991.4653 -1991.4653 -0.027139107 -0.06050433 -0.042423052 0.02151006 -1991.4653 0 269900 -1991.4653 -1991.4653 -9.5784598e-05 5.5584865e-05 6.9805525e-07 -0.00034363672 -1991.4653 0 270000 -1991.4653 -1991.4653 6.052466e-06 -9.6852479e-07 1.7382733e-06 1.7387649e-05 -1991.4653 0 270100 -1991.4653 -1991.4653 -1.4698458e-07 -5.2879852e-07 -2.0602501e-07 2.9386979e-07 -1991.4653 0 270138 -1991.4653 -1991.4653 -1.1021924e-07 -1.645473e-07 -1.0736501e-07 -5.8745413e-08 -1991.4653 0 Loop time of 2.33412 on 1 procs for 992 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 = -1991.40620193 -1991.46530691 -1991.46530691 Force two-norm initial, final = 14.5788 1.506e-10 Force max component initial, final = 13.8717 1.18771e-10 Final line search alpha, max atom move = 1 1.18771e-10 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.849 | 1.849 | 1.849 | 0.0 | 79.21 Neigh | 0.13613 | 0.13613 | 0.13613 | 0.0 | 5.83 Comm | 0.080286 | 0.080286 | 0.080286 | 0.0 | 3.44 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.05 Other | | 0.2674 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270138 -1990.834 -1990.834 4638.4383 -1391.1449 233.44779 15073.012 -1990.834 0 270200 -1990.8704 -1990.8704 321.44819 450.35875 11.253213 502.73261 -1990.8704 0 270300 -1990.8711 -1990.8711 -24.837959 -48.256597 -4.0737472 -22.183533 -1990.8711 0 270400 -1990.8711 -1990.8711 10.868946 17.939938 18.063844 -3.3969443 -1990.8711 0 270500 -1990.8711 -1990.8711 -9.823978 -1.8055772 -15.139318 -12.527039 -1990.8711 0 270600 -1990.8711 -1990.8711 1.4930663 4.5422596 1.0868293 -1.14989 -1990.8711 0 270700 -1990.8711 -1990.8711 0.23211053 0.18206301 0.34683456 0.16743401 -1990.8711 0 270800 -1990.8711 -1990.8711 0.026225804 0.0164805 0.051944585 0.010252326 -1990.8711 0 270900 -1990.8711 -1990.8711 1.2003298e-06 -2.8268629e-05 3.3457056e-05 -1.5874377e-06 -1990.8711 0 271000 -1990.8711 -1990.8711 2.4639718e-07 4.0440869e-07 -1.1750773e-07 4.5229059e-07 -1990.8711 0 271005 -1990.8711 -1990.8711 -5.0324423e-08 5.6102947e-08 4.0932107e-08 -2.4800832e-07 -1990.8711 0 Loop time of 1.65007 on 1 procs for 867 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 = -1990.83398544 -1990.87114784 -1990.87114784 Force two-norm initial, final = 11.4469 2.93393e-10 Force max component initial, final = 10.8794 1.79008e-10 Final line search alpha, max atom move = 1 1.79008e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2055 | 1.2055 | 1.2055 | 0.0 | 73.06 Neigh | 0.19556 | 0.19556 | 0.19556 | 0.0 | 11.85 Comm | 0.070257 | 0.070257 | 0.070257 | 0.0 | 4.26 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.06 Other | | 0.1776 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62466 ave 62466 max 62466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62466 Ave neighs/atom = 538.5 Neighbor list builds = 152 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 : 271005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271005 -1990.4092 -1990.4092 3486.5421 -1029.7291 223.4034 11265.952 -1990.4092 0 271100 -1990.4299 -1990.4299 -435.08963 -951.857 -490.03818 136.62629 -1990.4299 0 271200 -1990.4301 -1990.4301 -5.7311302 -9.2717227 -3.9956207 -3.9260471 -1990.4301 0 271300 -1990.4301 -1990.4301 0.82549101 4.0500602 -0.47576333 -1.0978238 -1990.4301 0 271400 -1990.4301 -1990.4301 0.032224389 0.082229388 0.11606799 -0.10162421 -1990.4301 0 271490 -1990.4301 -1990.4301 0.073977685 -0.036340694 0.11863059 0.13964316 -1990.4301 0 Loop time of 0.85553 on 1 procs for 485 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.40920313 -1990.43010062 -1990.43010062 Force two-norm initial, final = 8.54905 0.000139713 Force max component initial, final = 8.13385 0.000100821 Final line search alpha, max atom move = 1 0.000100821 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60863 | 0.60863 | 0.60863 | 0.0 | 71.14 Neigh | 0.13762 | 0.13762 | 0.13762 | 0.0 | 16.09 Comm | 0.034314 | 0.034314 | 0.034314 | 0.0 | 4.01 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.06 Other | | 0.07436 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 129 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 : 271490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271490 -1990.1258 -1990.1258 2325.7739 -738.48823 205.56209 7510.2478 -1990.1258 0 271500 -1990.1333 -1990.1333 774.29947 2116.9222 -606.49671 812.47294 -1990.1333 0 271600 -1990.1351 -1990.1351 32.260634 169.71076 -177.10978 104.18092 -1990.1351 0 271700 -1990.1352 -1990.1352 -6.7538956 -3.0185263 -4.083923 -13.159237 -1990.1352 0 271800 -1990.1352 -1990.1352 -0.36734271 -0.63012745 -0.80267548 0.3307748 -1990.1352 0 271900 -1990.1352 -1990.1352 2.3669048 0.85727875 1.9807874 4.2626481 -1990.1352 0 272000 -1990.1352 -1990.1352 -0.018927052 -0.037871818 0.011030058 -0.029939395 -1990.1352 0 272100 -1990.1352 -1990.1352 -0.0017052063 -0.00013763623 -0.0024024848 -0.0025754979 -1990.1352 0 272200 -1990.1352 -1990.1352 -2.6656165e-05 0.00030339725 -0.00034377522 -3.9590524e-05 -1990.1352 0 272300 -1990.1352 -1990.1352 -6.8175378e-09 -6.4327708e-08 5.1260462e-08 -7.3853674e-09 -1990.1352 0 272325 -1990.1352 -1990.1352 -5.5681995e-08 9.6397986e-08 -1.1187371e-07 -1.5157026e-07 -1990.1352 0 Loop time of 1.38977 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 = -1990.12583455 -1990.13524172 -1990.13524172 Force two-norm initial, final = 5.70098 1.87055e-10 Force max component initial, final = 5.42346 1.09456e-10 Final line search alpha, max atom move = 1 1.09456e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0512 | 1.0512 | 1.0512 | 0.0 | 75.64 Neigh | 0.15519 | 0.15519 | 0.15519 | 0.0 | 11.17 Comm | 0.053355 | 0.053355 | 0.053355 | 0.0 | 3.84 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.06 Other | | 0.1289 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62474 ave 62474 max 62474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62474 Ave neighs/atom = 538.569 Neighbor list builds = 148 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272325 -1989.9799 -1989.9799 1169.0278 -320.13725 43.287695 3783.9329 -1989.9799 0 272400 -1989.9824 -1989.9824 -20.989399 95.680491 -65.245952 -93.402735 -1989.9824 0 272500 -1989.9824 -1989.9824 9.5649479 2.8507864 33.202588 -7.3585311 -1989.9824 0 272600 -1989.9824 -1989.9824 0.017948162 0.1492163 0.088623008 -0.18399483 -1989.9824 0 272700 -1989.9824 -1989.9824 -0.46678387 -0.53483055 0.24963757 -1.1151586 -1989.9824 0 272800 -1989.9824 -1989.9824 -0.013284446 0.0011476068 -0.049176259 0.0081753124 -1989.9824 0 272825 -1989.9824 -1989.9824 0.010859295 -0.016246806 0.042844772 0.0059799206 -1989.9824 0 Loop time of 0.846561 on 1 procs for 500 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.97994578 -1989.98244223 -1989.98244223 Force two-norm initial, final = 2.87205 3.54583e-05 Force max component initial, final = 2.73294 3.09467e-05 Final line search alpha, max atom move = 1 3.09467e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6338 | 0.6338 | 0.6338 | 0.0 | 74.87 Neigh | 0.10166 | 0.10166 | 0.10166 | 0.0 | 12.01 Comm | 0.03291 | 0.03291 | 0.03291 | 0.0 | 3.89 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.06 Other | | 0.07754 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62482 ave 62482 max 62482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62482 Ave neighs/atom = 538.638 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 : 272825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272825 -1989.971 -1989.971 182.56196 101.83384 42.825101 403.02693 -1989.971 0 272900 -1989.971 -1989.971 2.8955889 -0.89048095 9.2812315 0.29601624 -1989.971 0 273000 -1989.971 -1989.971 0.7781045 0.86058894 0.81120844 0.66251613 -1989.971 0 273100 -1989.971 -1989.971 0.67144988 0.54239026 0.56890081 0.90305856 -1989.971 0 273200 -1989.971 -1989.971 -0.0045863918 0.034568892 0.011265062 -0.05959313 -1989.971 0 273300 -1989.971 -1989.971 -0.0050946087 0.0014007856 -0.025235514 0.0085509024 -1989.971 0 273354 -1989.971 -1989.971 0.0018242024 -0.001132628 -0.0041802998 0.010785535 -1989.971 0 Loop time of 0.794968 on 1 procs for 529 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.97102341 -1989.97104474 -1989.97104474 Force two-norm initial, final = 0.310487 1.12491e-05 Force max component initial, final = 0.291108 7.79045e-06 Final line search alpha, max atom move = 1 7.79045e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66195 | 0.66195 | 0.66195 | 0.0 | 83.27 Neigh | 0.0236 | 0.0236 | 0.0236 | 0.0 | 2.97 Comm | 0.028733 | 0.028733 | 0.028733 | 0.0 | 3.61 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.07 Other | | 0.08004 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62450 ave 62450 max 62450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62450 Ave neighs/atom = 538.362 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 : 273354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273354 -1990.0979 -1990.0979 -973.06419 262.43063 -38.873144 -3142.7501 -1990.0979 0 273400 -1990.0995 -1990.0995 -34.548654 148.51959 -24.361638 -227.80391 -1990.0995 0 273500 -1990.0996 -1990.0996 73.350533 63.491583 19.173454 137.38656 -1990.0996 0 273600 -1990.0996 -1990.0996 -8.045645 -10.194245 -8.2900154 -5.6526745 -1990.0996 0 273700 -1990.0996 -1990.0996 0.008684645 3.0218414 5.4267517 -8.4225392 -1990.0996 0 273800 -1990.0996 -1990.0996 -0.084073334 -0.14102892 -0.095846995 -0.015344091 -1990.0996 0 273900 -1990.0996 -1990.0996 -0.0066417536 -0.0063000006 -0.00072133723 -0.012903923 -1990.0996 0 273915 -1990.0996 -1990.0996 0.0048034844 -0.015866282 0.034604506 -0.0043277708 -1990.0996 0 Loop time of 1.02755 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.09787264 -1990.09960555 -1990.09960555 Force two-norm initial, final = 2.38124 2.97392e-05 Force max component initial, final = 2.27004 2.49937e-05 Final line search alpha, max atom move = 1 2.49937e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73058 | 0.73058 | 0.73058 | 0.0 | 71.10 Neigh | 0.16337 | 0.16337 | 0.16337 | 0.0 | 15.90 Comm | 0.041507 | 0.041507 | 0.041507 | 0.0 | 4.04 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.06 Other | | 0.09133 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 Neighbor list builds = 146 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273915 -1990.3617 -1990.3617 -2017.7411 634.08734 -180.41178 -6506.8989 -1990.3617 0 274000 -1990.3692 -1990.3692 237.0368 -42.467189 198.63701 554.94057 -1990.3692 0 274100 -1990.3693 -1990.3693 -15.768816 -20.394416 -36.978232 10.066199 -1990.3693 0 274200 -1990.3693 -1990.3693 -1.1760494 -1.6683131 -0.6428466 -1.2169886 -1990.3693 0 274300 -1990.3693 -1990.3693 2.2161539 1.7023262 2.7608981 2.1852374 -1990.3693 0 274400 -1990.3693 -1990.3693 -0.33512542 -0.27169927 -0.26794487 -0.46573213 -1990.3693 0 274500 -1990.3693 -1990.3693 -0.086895081 -0.091191192 -0.11510025 -0.054393799 -1990.3693 0 274600 -1990.3693 -1990.3693 -0.057738984 -0.13018417 -0.22087602 0.17784324 -1990.3693 0 274700 -1990.3693 -1990.3693 0.0004257208 0.00039427666 0.00044823823 0.00043464752 -1990.3693 0 274800 -1990.3693 -1990.3693 2.8850165e-07 4.3790332e-07 5.5002363e-07 -1.22422e-07 -1990.3693 0 274900 -1990.3693 -1990.3693 -3.6147787e-07 -3.2627079e-07 -4.1501581e-07 -3.4314702e-07 -1990.3693 0 274910 -1990.3693 -1990.3693 -6.833883e-08 -3.3849734e-08 -8.5693425e-08 -8.5473331e-08 -1990.3693 0 Loop time of 1.61285 on 1 procs for 995 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.36169702 -1990.36928224 -1990.36928224 Force two-norm initial, final = 4.93805 1.19159e-10 Force max component initial, final = 4.6997 6.18858e-11 Final line search alpha, max atom move = 1 6.18858e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2537 | 1.2537 | 1.2537 | 0.0 | 77.73 Neigh | 0.14281 | 0.14281 | 0.14281 | 0.0 | 8.85 Comm | 0.061589 | 0.061589 | 0.061589 | 0.0 | 3.82 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.06 Other | | 0.1534 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274910 -1990.7669 -1990.7669 -3031.0281 846.46691 -159.34228 -9780.2089 -1990.7669 0 275000 -1990.7842 -1990.7842 -360.80929 -84.298861 -463.39276 -534.73627 -1990.7842 0 275100 -1990.7844 -1990.7844 6.4296234 30.907186 3.0654234 -14.683739 -1990.7844 0 275200 -1990.7844 -1990.7844 -3.9245734 -8.7866485 2.8122131 -5.7992849 -1990.7844 0 275300 -1990.7844 -1990.7844 -4.1485746 -4.8301193 -6.6777884 -0.93781606 -1990.7844 0 275400 -1990.7844 -1990.7844 -0.75499972 -1.3766763 -0.52784033 -0.36048256 -1990.7844 0 275449 -1990.7844 -1990.7844 0.0030231173 0.042127083 0.037726419 -0.07078415 -1990.7844 0 Loop time of 0.982963 on 1 procs for 539 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.7668599 -1990.78439645 -1990.78439645 Force two-norm initial, final = 7.41643 9.39087e-05 Force max component initial, final = 7.06294 5.11178e-05 Final line search alpha, max atom move = 1 5.11178e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68753 | 0.68753 | 0.68753 | 0.0 | 69.94 Neigh | 0.16872 | 0.16872 | 0.16872 | 0.0 | 17.16 Comm | 0.040142 | 0.040142 | 0.040142 | 0.0 | 4.08 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.06 Other | | 0.08583 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62477 ave 62477 max 62477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62477 Ave neighs/atom = 538.595 Neighbor list builds = 160 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275449 -1991.3184 -1991.3184 -4083.6886 1052.7726 -257.82934 -13046.009 -1991.3184 0 275500 -1991.3483 -1991.3483 -895.78106 -2014.5071 -361.99544 -310.84061 -1991.3483 0 275600 -1991.3501 -1991.3501 8.2196502 42.053558 -43.87638 26.481772 -1991.3501 0 275700 -1991.3502 -1991.3502 1.4599833 10.690557 -3.2518461 -3.0587611 -1991.3502 0 275800 -1991.3502 -1991.3502 -1.5540913 -1.7873684 -0.098467603 -2.7764381 -1991.3502 0 275900 -1991.3502 -1991.3502 -2.6425246 -2.0816097 -0.23176934 -5.6141947 -1991.3502 0 276000 -1991.3502 -1991.3502 0.10452701 -0.15401575 0.25476664 0.21283012 -1991.3502 0 276100 -1991.3502 -1991.3502 -0.009175887 -0.0087636326 -0.013848407 -0.0049156214 -1991.3502 0 276200 -1991.3502 -1991.3502 -4.6989184e-05 -4.8699431e-05 -4.5948856e-05 -4.6319265e-05 -1991.3502 0 276292 -1991.3502 -1991.3502 1.9856554e-08 1.8771484e-08 7.3105949e-09 3.3487585e-08 -1991.3502 0 Loop time of 1.43068 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.31839655 -1991.35016861 -1991.35016861 Force two-norm initial, final = 9.88941 5.79312e-11 Force max component initial, final = 9.41947 2.41786e-11 Final line search alpha, max atom move = 1 2.41786e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0521 | 1.0521 | 1.0521 | 0.0 | 73.54 Neigh | 0.19238 | 0.19238 | 0.19238 | 0.0 | 13.45 Comm | 0.05665 | 0.05665 | 0.05665 | 0.0 | 3.96 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.06 Other | | 0.1285 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62517 ave 62517 max 62517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62517 Ave neighs/atom = 538.94 Neighbor list builds = 186 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276292 -1992.0232 -1992.0232 -5045.0897 1235.6356 -253.11465 -16117.79 -1992.0232 0 276300 -1992.057 -1992.057 -284.74005 -343.88914 877.36276 -1387.6938 -1992.057 0 276400 -1992.0732 -1992.0732 16.076675 -169.89147 342.14575 -124.02426 -1992.0732 0 276500 -1992.0734 -1992.0734 -11.781232 -7.7429876 -18.416912 -9.1837959 -1992.0734 0 276600 -1992.0734 -1992.0734 12.737544 9.6479559 9.104205 19.46047 -1992.0734 0 276700 -1992.0734 -1992.0734 -0.098840596 -3.6751621 0.059433518 3.3192068 -1992.0734 0 276800 -1992.0734 -1992.0734 -0.41847627 0.9412918 -4.6770946 2.480374 -1992.0734 0 276900 -1992.0734 -1992.0734 -0.020081071 0.2623194 0.076058251 -0.39862086 -1992.0734 0 277000 -1992.0734 -1992.0734 0.00018776643 -0.0028739555 0.014847987 -0.011410732 -1992.0734 0 277100 -1992.0734 -1992.0734 0.00036977055 0.00042769217 0.00032922029 0.00035239921 -1992.0734 0 277152 -1992.0734 -1992.0734 2.3657481e-05 2.8698568e-05 4.693512e-05 -4.6612442e-06 -1992.0734 0 Loop time of 1.51617 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.0232454 -1992.07338799 -1992.07338799 Force two-norm initial, final = 12.2233 1.04657e-07 Force max component initial, final = 11.6342 3.38683e-08 Final line search alpha, max atom move = 1 3.38683e-08 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0963 | 1.0963 | 1.0963 | 0.0 | 72.31 Neigh | 0.22301 | 0.22301 | 0.22301 | 0.0 | 14.71 Comm | 0.060528 | 0.060528 | 0.060528 | 0.0 | 3.99 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.06 Other | | 0.1352 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 210 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277152 -1992.8886 -1992.8886 -6022.9385 1292.2934 -199.29121 -19161.818 -1992.8886 0 277200 -1992.9577 -1992.9577 895.84543 -512.95354 2282.1514 918.33845 -1992.9577 0 277300 -1992.9607 -1992.9607 22.900786 60.63116 -19.096126 27.167324 -1992.9607 0 277400 -1992.9608 -1992.9608 1.3866184 -16.357679 -3.0555247 23.573059 -1992.9608 0 277500 -1992.9608 -1992.9608 1.277768 -0.28050214 1.7358887 2.3779175 -1992.9608 0 277600 -1992.9608 -1992.9608 5.825008 -14.238662 32.159231 -0.4455448 -1992.9608 0 277700 -1992.9608 -1992.9608 -0.023358796 0.048479944 -0.13538317 0.01682684 -1992.9608 0 277800 -1992.9608 -1992.9608 -0.0013818139 -0.0064393946 -0.013591565 0.015885518 -1992.9608 0 277900 -1992.9608 -1992.9608 2.4496024e-06 -3.3044901e-06 1.2220768e-05 -1.567471e-06 -1992.9608 0 277928 -1992.9608 -1992.9608 -3.6871623e-07 6.5568651e-08 -3.7793344e-07 -7.9378391e-07 -1992.9608 0 Loop time of 1.40173 on 1 procs for 776 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.88858336 -1992.96076685 -1992.96076685 Force two-norm initial, final = 14.5283 6.38288e-10 Force max component initial, final = 13.8266 5.72775e-10 Final line search alpha, max atom move = 1 5.72775e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0053 | 1.0053 | 1.0053 | 0.0 | 71.72 Neigh | 0.2128 | 0.2128 | 0.2128 | 0.0 | 15.18 Comm | 0.05662 | 0.05662 | 0.05662 | 0.0 | 4.04 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.06 Other | | 0.126 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 206 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277928 -1993.9174 -1993.9174 -7125.3942 1155.809 -357.31003 -22174.682 -1993.9174 0 278000 -1994.0129 -1994.0129 328.62574 -248.91071 994.21825 240.56968 -1994.0129 0 278100 -1994.0156 -1994.0156 13.250251 70.208871 29.901716 -60.359833 -1994.0156 0 278200 -1994.0156 -1994.0156 -36.538905 -96.929226 -38.773262 26.085774 -1994.0156 0 278300 -1994.0156 -1994.0156 0.50462211 -0.066059618 6.2890477 -4.7091217 -1994.0156 0 278400 -1994.0156 -1994.0156 -0.11656753 0.012891892 -0.63428525 0.27169076 -1994.0156 0 278500 -1994.0156 -1994.0156 0.050903876 0.021330605 0.063149916 0.068231108 -1994.0156 0 278600 -1994.0156 -1994.0156 -0.00013827883 0.00032288521 -0.00014814247 -0.00058957923 -1994.0156 0 278700 -1994.0156 -1994.0156 3.9592487e-05 6.1208547e-05 6.6369707e-05 -8.8007927e-06 -1994.0156 0 278705 -1994.0156 -1994.0156 6.6818285e-09 3.5511154e-08 4.195286e-08 -5.7418529e-08 -1994.0156 0 Loop time of 1.40547 on 1 procs for 777 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.91740096 -1994.01562266 -1994.01562266 Force two-norm initial, final = 16.8 1.49812e-10 Force max component initial, final = 15.9941 4.14152e-11 Final line search alpha, max atom move = 1 4.14152e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0085 | 1.0085 | 1.0085 | 0.0 | 71.75 Neigh | 0.21387 | 0.21387 | 0.21387 | 0.0 | 15.22 Comm | 0.056095 | 0.056095 | 0.056095 | 0.0 | 3.99 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.06 Other | | 0.126 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62573 ave 62573 max 62573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62573 Ave neighs/atom = 539.422 Neighbor list builds = 198 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278705 -1995.1093 -1995.1093 -8139.3928 877.01634 -318.31935 -24976.875 -1995.1093 0 278800 -1995.2341 -1995.2341 -611.4273 -415.97145 -940.0346 -478.27585 -1995.2341 0 278900 -1995.2352 -1995.2352 24.805236 -88.009469 133.6856 28.739579 -1995.2352 0 279000 -1995.2353 -1995.2353 20.397609 52.605423 -11.816015 20.403419 -1995.2353 0 279100 -1995.2353 -1995.2353 -1.384947 -2.247347 -1.4483826 -0.45911137 -1995.2353 0 279200 -1995.2353 -1995.2353 -5.2255284 -5.0564014 0.11644601 -10.73663 -1995.2353 0 279300 -1995.2353 -1995.2353 -0.010604163 -0.030863152 0.24711054 -0.24805987 -1995.2353 0 279388 -1995.2353 -1995.2353 0.00024670512 -0.05106357 0.049847469 0.0019562164 -1995.2353 0 Loop time of 1.2243 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.10932995 -1995.23528233 -1995.23528233 Force two-norm initial, final = 18.9064 5.47477e-05 Force max component initial, final = 18.0068 3.67912e-05 Final line search alpha, max atom move = 1 3.67912e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8606 | 0.8606 | 0.8606 | 0.0 | 70.29 Neigh | 0.20668 | 0.20668 | 0.20668 | 0.0 | 16.88 Comm | 0.049595 | 0.049595 | 0.049595 | 0.0 | 4.05 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.06 Other | | 0.1066 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 194 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279388 -1996.4511 -1996.4511 -8830.4327 549.77087 -262.44865 -26778.62 -1996.4511 0 279400 -1996.5713 -1996.5713 1201.8697 -503.93175 1610.0856 2499.4553 -1996.5713 0 279500 -1996.6006 -1996.6006 149.35048 235.36959 -189.74647 402.42831 -1996.6006 0 279600 -1996.6016 -1996.6016 -30.348418 9.2825762 4.8266862 -105.15452 -1996.6016 0 279700 -1996.6016 -1996.6016 95.670553 66.989659 99.109283 120.91272 -1996.6016 0 279800 -1996.6016 -1996.6016 -5.2212792 -1.0830001 -13.489137 -1.0917003 -1996.6016 0 279900 -1996.6016 -1996.6016 -0.63844301 1.419293 -0.79014931 -2.5444727 -1996.6016 0 280000 -1996.6016 -1996.6016 -0.084967522 -0.11052044 -0.15790357 0.013521443 -1996.6016 0 280100 -1996.6016 -1996.6016 0.0042260609 0.027528095 0.043629001 -0.058478913 -1996.6016 0 280200 -1996.6016 -1996.6016 -0.00017202721 -0.00010660967 -0.00020605454 -0.00020341742 -1996.6016 0 280300 -1996.6016 -1996.6016 7.8023214e-07 4.5904723e-07 1.0622369e-06 8.1941225e-07 -1996.6016 0 280335 -1996.6016 -1996.6016 -4.1042661e-08 -1.5136962e-08 -7.8622414e-08 -2.9368607e-08 -1996.6016 0 Loop time of 1.65295 on 1 procs for 947 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.45109481 -1996.60162715 -1996.60162715 Force two-norm initial, final = 20.2932 1.00282e-10 Force max component initial, final = 19.2955 5.66236e-11 Final line search alpha, max atom move = 1 5.66236e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2134 | 1.2134 | 1.2134 | 0.0 | 73.41 Neigh | 0.22138 | 0.22138 | 0.22138 | 0.0 | 13.39 Comm | 0.065861 | 0.065861 | 0.065861 | 0.0 | 3.98 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.02 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.06 Other | | 0.1511 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 213 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280335 -1997.9018 -1997.9018 -9252.594 -91.24324 128.01393 -27794.553 -1997.9018 0 280400 -1998.0629 -1998.0629 79.456881 56.485771 -47.781188 229.66606 -1998.0629 0 280500 -1998.0667 -1998.0667 76.878412 59.440551 77.151974 94.042709 -1998.0667 0 280600 -1998.0669 -1998.0669 -9.7996429 9.2927847 15.965414 -54.657127 -1998.0669 0 280700 -1998.0669 -1998.0669 -1.5631327 -7.3631357 6.1376997 -3.4639621 -1998.0669 0 280800 -1998.0669 -1998.0669 0.019646508 0.17903591 0.058907611 -0.17900399 -1998.0669 0 280900 -1998.0669 -1998.0669 -0.0042388166 -0.0063481757 -0.0021760476 -0.0041922265 -1998.0669 0 281000 -1998.0669 -1998.0669 0.00043299457 0.0019059403 -0.0012662782 0.00065932153 -1998.0669 0 281041 -1998.0669 -1998.0669 -0.0001003697 -5.9095329e-05 -9.1525956e-05 -0.00015048782 -1998.0669 0 Loop time of 1.29743 on 1 procs for 706 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.90184529 -1998.0669404 -1998.0669404 Force two-norm initial, final = 21.079 1.68637e-07 Force max component initial, final = 20.0163 1.08381e-07 Final line search alpha, max atom move = 1 1.08381e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91667 | 0.91667 | 0.91667 | 0.0 | 70.65 Neigh | 0.21242 | 0.21242 | 0.21242 | 0.0 | 16.37 Comm | 0.052227 | 0.052227 | 0.052227 | 0.0 | 4.03 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.06 Other | | 0.1152 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 198 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281041 -1999.3795 -1999.3795 -9295.0222 -1109.1607 505.18023 -27281.086 -1999.3795 0 281100 -1999.5363 -1999.5363 158.38638 -940.82937 1416.8619 -0.87337465 -1999.5363 0 281200 -1999.5413 -1999.5413 84.185327 261.40204 64.217151 -73.063207 -1999.5413 0 281300 -1999.5414 -1999.5414 3.6501107 2.0259996 -4.6994319 13.623764 -1999.5414 0 281400 -1999.5414 -1999.5414 -13.547749 -13.427308 -0.84547553 -26.370464 -1999.5414 0 281500 -1999.5414 -1999.5414 1.5820722 14.212669 -1.3747416 -8.0917104 -1999.5414 0 281600 -1999.5414 -1999.5414 -0.69835743 -1.6840988 -0.90998359 0.49901008 -1999.5414 0 281700 -1999.5414 -1999.5414 -0.052001548 -0.26800401 0.13483008 -0.022830716 -1999.5414 0 281800 -1999.5414 -1999.5414 -0.0022883448 0.030183128 -0.01715882 -0.019889342 -1999.5414 0 281900 -1999.5414 -1999.5414 -0.00010661657 -9.410133e-05 -0.00011292821 -0.00011282017 -1999.5414 0 282000 -1999.5414 -1999.5414 -1.2784924e-06 -1.7997821e-06 -1.0796371e-05 8.7606761e-06 -1999.5414 0 282073 -1999.5414 -1999.5414 -9.5369216e-08 -4.0535382e-08 -1.4228803e-07 -1.0328424e-07 -1999.5414 0 Loop time of 1.8185 on 1 procs for 1032 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.37952233 -1999.54140173 -1999.54140173 Force two-norm initial, final = 20.7279 1.79693e-10 Force max component initial, final = 19.6354 1.02358e-10 Final line search alpha, max atom move = 1 1.02358e-10 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3086 | 1.3086 | 1.3086 | 0.0 | 71.96 Neigh | 0.27432 | 0.27432 | 0.27432 | 0.0 | 15.09 Comm | 0.072879 | 0.072879 | 0.072879 | 0.0 | 4.01 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.06 Other | | 0.1613 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 256 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282073 -2000.752 -2000.752 -8638.5004 -2396.1772 1158.2459 -24677.57 -2000.752 0 282100 -2000.8735 -2000.8735 -685.33687 -415.50307 -753.19126 -887.31628 -2000.8735 0 282200 -2000.883 -2000.883 -69.942666 37.856163 -257.57457 9.8904079 -2000.883 0 282300 -2000.8832 -2000.8832 -133.00266 -294.45992 -32.98221 -71.565846 -2000.8832 0 282400 -2000.8832 -2000.8832 -2.4052193 1.1238749 -6.0871574 -2.2523753 -2000.8832 0 282500 -2000.8832 -2000.8832 -1.7684685 -2.0918743 -1.3736874 -1.8398438 -2000.8832 0 282600 -2000.8832 -2000.8832 0.53813244 0.37360268 0.3224038 0.91839083 -2000.8832 0 282700 -2000.8832 -2000.8832 -0.41462767 -0.63486189 0.026733315 -0.63575444 -2000.8832 0 282800 -2000.8832 -2000.8832 0.14392873 0.1869503 0.09775019 0.14708569 -2000.8832 0 282900 -2000.8832 -2000.8832 -0.001024639 -0.0023446331 0.0049718017 -0.0057010854 -2000.8832 0 283000 -2000.8832 -2000.8832 -2.7942371e-05 -1.3605772e-05 -0.00013049381 6.0272474e-05 -2000.8832 0 283010 -2000.8832 -2000.8832 1.1963564e-05 6.9788794e-05 8.8947341e-05 -0.00012284544 -2000.8832 0 Loop time of 1.64232 on 1 procs for 937 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.75197553 -2000.88324979 -2000.88324979 Force two-norm initial, final = 18.8331 1.20751e-07 Force max component initial, final = 17.7518 8.8377e-08 Final line search alpha, max atom move = 1 8.8377e-08 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2105 | 1.2105 | 1.2105 | 0.0 | 73.71 Neigh | 0.21341 | 0.21341 | 0.21341 | 0.0 | 12.99 Comm | 0.065104 | 0.065104 | 0.065104 | 0.0 | 3.96 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.06 Other | | 0.152 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 202 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283010 -2001.8325 -2001.8325 -6605.7514 -3483.7472 2287.7568 -18621.264 -2001.8325 0 283100 -2001.9066 -2001.9066 303.4328 -437.82276 956.79076 391.33041 -2001.9066 0 283200 -2001.9077 -2001.9077 -55.825215 -33.546961 -105.08014 -28.848544 -2001.9077 0 283300 -2001.9077 -2001.9077 10.64565 34.131848 -1.7565504 -0.43834853 -2001.9077 0 283400 -2001.9077 -2001.9077 0.24781799 -1.968993 4.0355493 -1.3231023 -2001.9077 0 283500 -2001.9077 -2001.9077 -0.3207714 -0.89002342 0.39360143 -0.46589221 -2001.9077 0 283600 -2001.9077 -2001.9077 0.086464876 0.15026789 0.036480776 0.072645961 -2001.9077 0 283700 -2001.9077 -2001.9077 -0.0036050111 0.028360626 -0.14093049 0.10175483 -2001.9077 0 283800 -2001.9077 -2001.9077 0.0014724716 0.0032619757 -5.7899691e-05 0.0012133389 -2001.9077 0 283900 -2001.9077 -2001.9077 -6.6540357e-07 -4.8841501e-06 1.5735606e-06 1.3143788e-06 -2001.9077 0 284000 -2001.9077 -2001.9077 -1.187142e-07 -1.2257008e-07 1.3402023e-07 -3.6759275e-07 -2001.9077 0 284033 -2001.9077 -2001.9077 9.0790914e-09 8.0232896e-08 -1.2836789e-08 -4.0158832e-08 -2001.9077 0 Loop time of 1.71139 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.83247069 -2001.90768602 -2001.90768602 Force two-norm initial, final = 14.4796 7.16977e-11 Force max component initial, final = 13.3888 5.76673e-11 Final line search alpha, max atom move = 1 5.76673e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3029 | 1.3029 | 1.3029 | 0.0 | 76.13 Neigh | 0.18139 | 0.18139 | 0.18139 | 0.0 | 10.60 Comm | 0.065916 | 0.065916 | 0.065916 | 0.0 | 3.85 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.06 Other | | 0.1599 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 168 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284033 -2002.4304 -2002.4304 -3723.6716 -4724.3227 3627.6563 -10074.348 -2002.4304 0 284100 -2002.4509 -2002.4509 -307.3023 -446.0676 -309.39301 -166.44629 -2002.4509 0 284200 -2002.4519 -2002.4519 -75.194168 -74.841267 -169.6464 18.905169 -2002.4519 0 284300 -2002.4519 -2002.4519 -1.1011159 -4.504001 0.69654255 0.50411061 -2002.4519 0 284400 -2002.4519 -2002.4519 1.3487082 2.4031064 0.78432014 0.85869795 -2002.4519 0 284500 -2002.4519 -2002.4519 -0.33232095 -0.53510693 -0.13660361 -0.32525232 -2002.4519 0 284600 -2002.4519 -2002.4519 -0.094095849 0.17214613 -0.006406418 -0.44802726 -2002.4519 0 284700 -2002.4519 -2002.4519 -0.13755908 -0.19200972 -0.13973239 -0.080935143 -2002.4519 0 284800 -2002.4519 -2002.4519 -0.005010014 -0.0019699144 -0.0080571828 -0.0050029449 -2002.4519 0 284900 -2002.4519 -2002.4519 4.8531453e-06 -2.8072903e-06 1.0550757e-05 6.8159693e-06 -2002.4519 0 285000 -2002.4519 -2002.4519 -6.0464753e-08 9.4968007e-08 -4.003733e-08 -2.3632494e-07 -2002.4519 0 285043 -2002.4519 -2002.4519 3.731016e-08 5.8905213e-09 6.9118079e-08 3.692188e-08 -2002.4519 0 Loop time of 1.63612 on 1 procs for 1010 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.43036264 -2002.45188228 -2002.45188228 Force two-norm initial, final = 8.77913 6.41788e-11 Force max component initial, final = 7.24101 4.96632e-11 Final line search alpha, max atom move = 1 4.96632e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2506 | 1.2506 | 1.2506 | 0.0 | 76.44 Neigh | 0.17036 | 0.17036 | 0.17036 | 0.0 | 10.41 Comm | 0.06304 | 0.06304 | 0.06304 | 0.0 | 3.85 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.06 Other | | 0.1508 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 170 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285043 -2002.4632 -2002.4632 -156.27975 -5333.5343 4896.5623 -31.867202 -2002.4632 0 285100 -2002.4638 -2002.4638 -0.056549428 -0.035473245 -0.020161087 -0.11401395 -2002.4638 0 285200 -2002.4638 -2002.4638 -0.031251675 -0.02150292 -0.010643882 -0.061608222 -2002.4638 0 285300 -2002.4638 -2002.4638 -2.1002316e-05 -4.359573e-05 2.2449101e-05 -4.1860319e-05 -2002.4638 0 285400 -2002.4638 -2002.4638 -2.8676918e-08 -3.6874015e-07 -3.4553878e-07 6.2824818e-07 -2002.4638 0 285499 -2002.4638 -2002.4638 -5.0204781e-08 -6.8583455e-08 -1.2601812e-07 4.3987232e-08 -2002.4638 0 Loop time of 0.656187 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.46315055 -2002.46380234 -2002.46380234 Force two-norm initial, final = 5.20317 1.31408e-10 Force max component initial, final = 3.83281 9.05435e-11 Final line search alpha, max atom move = 1 9.05435e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56483 | 0.56483 | 0.56483 | 0.0 | 86.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023086 | 0.023086 | 0.023086 | 0.0 | 3.52 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.07 Other | | 0.06774 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285499 -2002.0137 -2002.0137 2938.5125 -5324.4024 5543.0769 8596.8629 -2002.0137 0 285500 -2002.0151 -2002.0151 -2854.3025 -3592.3133 -1785.8132 -3184.7809 -2002.0151 0 285600 -2002.0292 -2002.0292 94.86386 -19.058615 -11.363694 315.01389 -2002.0292 0 285700 -2002.0293 -2002.0293 14.93891 1.1404614 33.028327 10.647941 -2002.0293 0 285800 -2002.0293 -2002.0293 8.0119634 13.994495 6.2092042 3.8321908 -2002.0293 0 285900 -2002.0293 -2002.0293 -0.24326713 7.5235447 -1.4616593 -6.7916868 -2002.0293 0 286000 -2002.0293 -2002.0293 0.13707455 -0.086401101 0.35588563 0.14173911 -2002.0293 0 286100 -2002.0293 -2002.0293 -0.0096132535 0.004825492 -0.030935159 -0.0027300936 -2002.0293 0 286200 -2002.0293 -2002.0293 0.00019224291 0.0025828651 0.0077716007 -0.009777737 -2002.0293 0 286300 -2002.0293 -2002.0293 4.2950647e-06 -5.3115004e-07 1.4340213e-05 -9.2386936e-07 -2002.0293 0 286400 -2002.0293 -2002.0293 -5.7311217e-07 -3.3903711e-07 -7.2918869e-07 -6.511107e-07 -2002.0293 0 286423 -2002.0293 -2002.0293 -1.6294135e-07 -3.5337113e-07 1.6616369e-07 -3.0161659e-07 -2002.0293 0 Loop time of 1.56037 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.01370527 -2002.02925795 -2002.02925795 Force two-norm initial, final = 8.57933 3.65214e-10 Force max component initial, final = 6.17788 2.54028e-10 Final line search alpha, max atom move = 1 2.54028e-10 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1935 | 1.1935 | 1.1935 | 0.0 | 76.49 Neigh | 0.15727 | 0.15727 | 0.15727 | 0.0 | 10.08 Comm | 0.059939 | 0.059939 | 0.059939 | 0.0 | 3.84 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.02 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.07 Other | | 0.1483 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 151 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286423 -2001.2849 -2001.2849 5236.8006 1076.3725 106.70252 14527.327 -2001.2849 0 286500 -2001.3229 -2001.3229 -144.25604 -518.92568 53.22403 32.933519 -2001.3229 0 286600 -2001.3235 -2001.3235 -7.6675867 -17.061304 5.4000262 -11.341482 -2001.3235 0 286700 -2001.3235 -2001.3235 -7.9833025 -6.9068873 -14.291265 -2.7517553 -2001.3235 0 286800 -2001.3235 -2001.3235 -1.830418 -2.0056285 -1.5922299 -1.8933955 -2001.3235 0 286900 -2001.3235 -2001.3235 -0.15410798 0.615648 -1.5165689 0.43859693 -2001.3235 0 287000 -2001.3235 -2001.3235 0.54712781 0.67977922 -0.058534976 1.0201392 -2001.3235 0 287100 -2001.3235 -2001.3235 -0.10330573 -0.026527587 -0.28041478 -0.0029748361 -2001.3235 0 287200 -2001.3235 -2001.3235 0.00087658093 0.0056283605 0.070000653 -0.07299927 -2001.3235 0 287211 -2001.3235 -2001.3235 -0.0020414498 0.046433964 -0.031460484 -0.02109783 -2001.3235 0 Loop time of 1.32472 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.28492917 -2001.32348379 -2001.32348379 Force two-norm initial, final = 11.0722 4.41473e-05 Force max component initial, final = 10.441 3.33814e-05 Final line search alpha, max atom move = 1 3.33814e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98961 | 0.98961 | 0.98961 | 0.0 | 74.70 Neigh | 0.16188 | 0.16188 | 0.16188 | 0.0 | 12.22 Comm | 0.051678 | 0.051678 | 0.051678 | 0.0 | 3.90 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.06 Other | | 0.1206 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 154 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287211 -2000.4617 -2000.4617 5920.679 -4405.8993 5061.2137 17106.723 -2000.4617 0 287300 -2000.5146 -2000.5146 -97.134857 -133.30203 -178.0933 19.990761 -2000.5146 0 287400 -2000.5151 -2000.5151 -70.798237 25.115297 -207.59275 -29.917256 -2000.5151 0 287500 -2000.5151 -2000.5151 -7.2818806 -1.4519782 -34.14012 13.746456 -2000.5151 0 287600 -2000.5151 -2000.5151 -0.32644416 -0.18574163 -0.4397751 -0.35381575 -2000.5151 0 287700 -2000.5151 -2000.5151 0.1539682 0.11697453 0.21409525 0.13083483 -2000.5151 0 287800 -2000.5151 -2000.5151 -0.0042989007 -0.00078272796 -0.00094328083 -0.011170693 -2000.5151 0 287822 -2000.5151 -2000.5151 0.0033400478 0.0011567296 0.0016699923 0.0071934214 -2000.5151 0 Loop time of 1.11302 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 = -2000.46169032 -2000.51513595 -2000.51513595 Force two-norm initial, final = 13.8757 5.55068e-06 Force max component initial, final = 12.2979 5.17093e-06 Final line search alpha, max atom move = 1 5.17093e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79505 | 0.79505 | 0.79505 | 0.0 | 71.43 Neigh | 0.1716 | 0.1716 | 0.1716 | 0.0 | 15.42 Comm | 0.045186 | 0.045186 | 0.045186 | 0.0 | 4.06 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.06 Other | | 0.1004 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 166 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287822 -1999.5759 -1999.5759 6459.2657 -3955.3504 4711.0616 18622.086 -1999.5759 0 287900 -1999.6376 -1999.6376 173.40381 55.683179 394.46311 70.065145 -1999.6376 0 288000 -1999.6385 -1999.6385 155.39436 324.75019 -12.672265 154.10516 -1999.6385 0 288100 -1999.6385 -1999.6385 -6.2153924 -1.9488791 19.663867 -36.361165 -1999.6385 0 288200 -1999.6385 -1999.6385 -2.4071762 -3.3578034 -2.9169563 -0.94676887 -1999.6385 0 288300 -1999.6385 -1999.6385 0.050973901 0.18563108 0.17972554 -0.21243492 -1999.6385 0 288345 -1999.6385 -1999.6385 0.25826722 -0.050189611 0.54671624 0.27827503 -1999.6385 0 Loop time of 0.989322 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.57594483 -1999.63851713 -1999.63851713 Force two-norm initial, final = 14.8455 0.00113173 Force max component initial, final = 13.391 0.000393228 Final line search alpha, max atom move = 1 0.000393228 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66427 | 0.66427 | 0.66427 | 0.0 | 67.14 Neigh | 0.20017 | 0.20017 | 0.20017 | 0.0 | 20.23 Comm | 0.04137 | 0.04137 | 0.04137 | 0.0 | 4.18 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.06 Other | | 0.08285 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 194 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 : 288345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288345 -1998.7451 -1998.7451 6239.4789 -3450.6494 4091.152 18077.934 -1998.7451 0 288400 -1998.8006 -1998.8006 -528.74002 -200.08627 783.14886 -2169.2827 -1998.8006 0 288500 -1998.8026 -1998.8026 19.167002 38.617593 -0.56109336 19.444508 -1998.8026 0 288600 -1998.8026 -1998.8026 10.747677 9.835448 15.999101 6.4084825 -1998.8026 0 288700 -1998.8026 -1998.8026 0.1757901 -0.65851011 0.77605729 0.4098231 -1998.8026 0 288800 -1998.8026 -1998.8026 0.29661099 0.23666856 0.17360285 0.47956157 -1998.8026 0 288885 -1998.8026 -1998.8026 -0.084825439 -0.10101227 -0.19383742 0.040373368 -1998.8026 0 Loop time of 0.962589 on 1 procs for 540 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.74514423 -1998.80263742 -1998.80263742 Force two-norm initial, final = 14.2679 0.000275011 Force max component initial, final = 13.0038 0.000139465 Final line search alpha, max atom move = 1 0.000139465 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70444 | 0.70444 | 0.70444 | 0.0 | 73.18 Neigh | 0.13039 | 0.13039 | 0.13039 | 0.0 | 13.55 Comm | 0.038186 | 0.038186 | 0.038186 | 0.0 | 3.97 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.06 Other | | 0.08885 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288885 -1998.0276 -1998.0276 5426.5168 -2839.3297 3313.2494 15805.631 -1998.0276 0 288900 -1998.064 -1998.064 474.18738 -216.43654 711.78653 927.21215 -1998.064 0 289000 -1998.0717 -1998.0717 -29.228984 147.2143 -125.11076 -109.79049 -1998.0717 0 289100 -1998.0718 -1998.0718 -2.5025707 -10.374101 -2.7692441 5.6356332 -1998.0718 0 289200 -1998.0718 -1998.0718 20.35226 27.117578 -14.527203 48.466406 -1998.0718 0 289300 -1998.0718 -1998.0718 2.5325385 2.9272233 1.5600051 3.1103873 -1998.0718 0 289400 -1998.0718 -1998.0718 0.33358499 0.16133184 0.56787992 0.27154321 -1998.0718 0 289500 -1998.0718 -1998.0718 -0.020898151 0.25503233 -0.4807824 0.16305561 -1998.0718 0 289600 -1998.0718 -1998.0718 0.003254114 0.0060094352 -0.0042365091 0.0079894159 -1998.0718 0 289700 -1998.0718 -1998.0718 0.0021287881 0.002107341 0.002097255 0.0021817683 -1998.0718 0 289800 -1998.0718 -1998.0718 -1.8102375e-07 4.4750231e-07 2.2218239e-07 -1.212756e-06 -1998.0718 0 289900 -1998.0718 -1998.0718 -1.774531e-07 -4.1653536e-07 -3.4185888e-08 -8.163805e-08 -1998.0718 0 289917 -1998.0718 -1998.0718 -2.6337823e-08 -6.3938538e-08 1.7952377e-10 -1.5254453e-08 -1998.0718 0 Loop time of 1.75701 on 1 procs for 1032 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.02764095 -1998.07178732 -1998.07178732 Force two-norm initial, final = 12.4149 6.08879e-11 Force max component initial, final = 11.3727 4.60221e-11 Final line search alpha, max atom move = 1 4.60221e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3072 | 1.3072 | 1.3072 | 0.0 | 74.40 Neigh | 0.21644 | 0.21644 | 0.21644 | 0.0 | 12.32 Comm | 0.069307 | 0.069307 | 0.069307 | 0.0 | 3.94 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.06 Other | | 0.1627 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 200 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289917 -1997.4524 -1997.4524 4461.0345 -2124.3018 2614.0771 12893.328 -1997.4524 0 290000 -1997.481 -1997.481 210.93026 118.62639 333.38356 180.78083 -1997.481 0 290100 -1997.4816 -1997.4816 10.427251 -1.6749276 70.585829 -37.629148 -1997.4816 0 290200 -1997.4816 -1997.4816 -25.248259 -34.083502 11.824702 -53.485977 -1997.4816 0 290300 -1997.4816 -1997.4816 -1.4630673 -2.908132 -2.2799944 0.79892435 -1997.4816 0 290400 -1997.4816 -1997.4816 0.15455316 -0.019512801 0.63706667 -0.15389438 -1997.4816 0 290500 -1997.4816 -1997.4816 -0.35294137 -0.23936376 -0.3368739 -0.48258645 -1997.4816 0 290600 -1997.4816 -1997.4816 0.0027303081 0.0024314677 0.0062205922 -0.0004611357 -1997.4816 0 290602 -1997.4816 -1997.4816 0.0024922292 0.0036246949 -0.0086452698 0.012497262 -1997.4816 0 Loop time of 1.18371 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.45243505 -1997.48163425 -1997.48163425 Force two-norm initial, final = 10.0821 1.20113e-05 Force max component initial, final = 9.27975 8.99452e-06 Final line search alpha, max atom move = 1 8.99452e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85215 | 0.85215 | 0.85215 | 0.0 | 71.99 Neigh | 0.17961 | 0.17961 | 0.17961 | 0.0 | 15.17 Comm | 0.047479 | 0.047479 | 0.047479 | 0.0 | 4.01 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.06 Other | | 0.1036 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 174 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290602 -1997.034 -1997.034 3287.2304 -1554.0837 1927.8277 9487.9471 -1997.034 0 290700 -1997.0496 -1997.0496 18.485004 -29.420247 20.733474 64.141786 -1997.0496 0 290800 -1997.0498 -1997.0498 10.793588 5.2981089 16.320801 10.761856 -1997.0498 0 290900 -1997.0498 -1997.0498 18.110487 6.4318147 22.699869 25.199778 -1997.0498 0 291000 -1997.0498 -1997.0498 0.074937955 0.4823585 0.30126471 -0.55880934 -1997.0498 0 291100 -1997.0498 -1997.0498 -0.00060231938 0.00028079431 0.00011658499 -0.0022043374 -1997.0498 0 291200 -1997.0498 -1997.0498 -7.1932966e-05 -0.0005729213 0.0005927531 -0.0002356307 -1997.0498 0 291300 -1997.0498 -1997.0498 -1.8498135e-07 -1.0250893e-07 -9.2470401e-08 -3.5996472e-07 -1997.0498 0 291378 -1997.0498 -1997.0498 -1.640894e-08 -1.1657972e-08 1.4017488e-08 -5.1586338e-08 -1997.0498 0 Loop time of 1.33896 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 = -1997.03400121 -1997.0498087 -1997.0498087 Force two-norm initial, final = 7.41216 7.9252e-11 Force max component initial, final = 6.83036 3.71365e-11 Final line search alpha, max atom move = 1 3.71365e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98456 | 0.98456 | 0.98456 | 0.0 | 73.53 Neigh | 0.17829 | 0.17829 | 0.17829 | 0.0 | 13.32 Comm | 0.052706 | 0.052706 | 0.052706 | 0.0 | 3.94 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.06 Other | | 0.1225 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 160 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291378 -1996.7784 -1996.7784 1969.9906 -943.13452 1090.543 5762.5632 -1996.7784 0 291400 -1996.7837 -1996.7837 -252.486 2.8194566 -409.99806 -350.27939 -1996.7837 0 291500 -1996.7843 -1996.7843 58.664414 211.40696 89.588379 -125.0021 -1996.7843 0 291600 -1996.7843 -1996.7843 -0.11884038 -3.7471931 5.461163 -2.0704911 -1996.7843 0 291700 -1996.7843 -1996.7843 1.3455813 1.3853343 1.9074032 0.74400646 -1996.7843 0 291800 -1996.7843 -1996.7843 -0.0069555725 -0.01964356 -0.0065848251 0.0053616678 -1996.7843 0 291900 -1996.7843 -1996.7843 -0.0017344481 -0.0059235735 -0.00012309875 0.00084332791 -1996.7843 0 292000 -1996.7843 -1996.7843 -0.00031984903 -7.593298e-05 -0.00038582097 -0.00049779314 -1996.7843 0 292100 -1996.7843 -1996.7843 4.0136522e-05 5.7189855e-05 4.5963847e-05 1.7255864e-05 -1996.7843 0 292200 -1996.7843 -1996.7843 -1.8706797e-08 -5.9057085e-07 5.256661e-07 8.7843601e-09 -1996.7843 0 292300 -1996.7843 -1996.7843 1.6071945e-08 9.5666511e-08 -1.2647006e-07 7.9019387e-08 -1996.7843 0 292308 -1996.7843 -1996.7843 -4.4977897e-08 4.4640206e-08 -1.2687377e-07 -5.2700129e-08 -1996.7843 0 Loop time of 1.52553 on 1 procs for 930 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.77837211 -1996.78434936 -1996.78434936 Force two-norm initial, final = 4.4938 1.08266e-10 Force max component initial, final = 4.14918 9.1361e-11 Final line search alpha, max atom move = 1 9.1361e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1752 | 1.1752 | 1.1752 | 0.0 | 77.04 Neigh | 0.14521 | 0.14521 | 0.14521 | 0.0 | 9.52 Comm | 0.058619 | 0.058619 | 0.058619 | 0.0 | 3.84 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.06 Other | | 0.1453 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 138 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292308 -1996.6872 -1996.6872 693.78597 -409.46265 395.72098 2095.0996 -1996.6872 0 292400 -1996.688 -1996.688 -98.602356 -137.074 -117.06271 -41.67036 -1996.688 0 292500 -1996.688 -1996.688 -2.216382 -1.7883704 -1.4552831 -3.4054925 -1996.688 0 292600 -1996.688 -1996.688 1.9861034 1.7274254 2.671862 1.5590226 -1996.688 0 292700 -1996.688 -1996.688 -0.0051300167 -0.0025606211 -0.0096911024 -0.0031383265 -1996.688 0 292800 -1996.688 -1996.688 -0.00043947179 -4.7264732e-05 -0.00040491303 -0.0008662376 -1996.688 0 292900 -1996.688 -1996.688 -1.6475572e-06 -1.2104036e-06 -2.8876929e-06 -8.4457512e-07 -1996.688 0 293000 -1996.688 -1996.688 -2.4222639e-07 -4.9035913e-07 -6.7256562e-08 -1.6906346e-07 -1996.688 0 293001 -1996.688 -1996.688 1.2471353e-07 4.6756547e-08 1.9419665e-07 1.3318739e-07 -1996.688 0 Loop time of 1.12859 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.68717769 -1996.68798397 -1996.68798397 Force two-norm initial, final = 1.64201 2.45044e-10 Force max component initial, final = 1.50868 1.39846e-10 Final line search alpha, max atom move = 1 1.39846e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89261 | 0.89261 | 0.89261 | 0.0 | 79.09 Neigh | 0.084702 | 0.084702 | 0.084702 | 0.0 | 7.51 Comm | 0.042032 | 0.042032 | 0.042032 | 0.0 | 3.72 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.06 Other | | 0.1084 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 77 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 : 293001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293001 -1996.76 -1996.76 -581.62275 168.61213 -309.07604 -1604.4043 -1996.76 0 293100 -1996.7605 -1996.7605 -23.352842 -22.145691 -18.633962 -29.278872 -1996.7605 0 293200 -1996.7605 -1996.7605 4.4456319 4.5964188 6.3851378 2.3553393 -1996.7605 0 293300 -1996.7605 -1996.7605 -0.29104082 -2.2143036 0.25690799 1.0842732 -1996.7605 0 293400 -1996.7605 -1996.7605 -0.086628625 0.026706061 -0.070844071 -0.21574786 -1996.7605 0 293500 -1996.7605 -1996.7605 1.0861105 0.33748937 0.32886909 2.5919731 -1996.7605 0 293600 -1996.7605 -1996.7605 0.00013778814 0.0032376038 0.0084758134 -0.011300053 -1996.7605 0 293700 -1996.7605 -1996.7605 3.6255577e-08 1.3993653e-07 5.9857009e-07 -6.2973989e-07 -1996.7605 0 293800 -1996.7605 -1996.7605 1.8690331e-07 1.6675848e-07 5.0938924e-07 -1.1543778e-07 -1996.7605 0 293809 -1996.7605 -1996.7605 1.3895481e-07 8.3034026e-08 7.5916308e-08 2.5791408e-07 -1996.7605 0 Loop time of 1.27874 on 1 procs for 808 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.76003763 -1996.76047367 -1996.76047367 Force two-norm initial, final = 1.23594 2.0702e-10 Force max component initial, final = 1.15538 1.85731e-10 Final line search alpha, max atom move = 1 1.85731e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0476 | 1.0476 | 1.0476 | 0.0 | 81.92 Neigh | 0.055057 | 0.055057 | 0.055057 | 0.0 | 4.31 Comm | 0.046599 | 0.046599 | 0.046599 | 0.0 | 3.64 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.07 Other | | 0.1284 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62603 ave 62603 max 62603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62603 Ave neighs/atom = 539.681 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 : 293809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293809 -1996.9975 -1996.9975 -1641.5987 988.17819 -942.30201 -4970.6722 -1996.9975 0 293900 -1997.0021 -1997.0021 5.5329499 49.92419 -0.86376103 -32.461579 -1997.0021 0 294000 -1997.0021 -1997.0021 -0.83788576 -0.74169885 -1.4095251 -0.36243335 -1997.0021 0 294100 -1997.0021 -1997.0021 -0.28054657 -1.4717784 -0.0082556467 0.63839435 -1997.0021 0 294200 -1997.0021 -1997.0021 -0.047621397 -0.094740283 -0.038159433 -0.0099644746 -1997.0021 0 294259 -1997.0021 -1997.0021 -0.11235116 -0.055110612 -0.28813941 0.0061965565 -1997.0021 0 Loop time of 0.765103 on 1 procs for 450 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.99745281 -1997.00213092 -1997.00213092 Force two-norm initial, final = 3.89646 0.000212731 Force max component initial, final = 3.57941 0.000207473 Final line search alpha, max atom move = 1 0.000207473 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57674 | 0.57674 | 0.57674 | 0.0 | 75.38 Neigh | 0.087685 | 0.087685 | 0.087685 | 0.0 | 11.46 Comm | 0.029502 | 0.029502 | 0.029502 | 0.0 | 3.86 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.07 Other | | 0.07058 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62565 ave 62565 max 62565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62565 Ave neighs/atom = 539.353 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 : 294259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294259 -1997.3981 -1997.3981 -2713.476 1509.8637 -1460.1059 -8190.1857 -1997.3981 0 294300 -1997.4102 -1997.4102 -31.753826 -164.26602 -145.42122 214.42576 -1997.4102 0 294400 -1997.4111 -1997.4111 49.252765 155.21314 -35.993381 28.538535 -1997.4111 0 294500 -1997.4112 -1997.4112 0.44345709 -9.8786553 6.7041608 4.5048657 -1997.4112 0 294600 -1997.4112 -1997.4112 -1.3595235 -5.7716163 5.1851316 -3.4920856 -1997.4112 0 294700 -1997.4112 -1997.4112 -0.064620386 0.029634736 -0.072808892 -0.150687 -1997.4112 0 294800 -1997.4112 -1997.4112 -0.025988881 -0.023255379 -0.039608993 -0.015102272 -1997.4112 0 294900 -1997.4112 -1997.4112 -0.00012168199 -0.00022971178 -0.0010485247 0.00091319046 -1997.4112 0 295000 -1997.4112 -1997.4112 7.6566458e-06 7.5181014e-05 6.4407509e-05 -0.00011661859 -1997.4112 0 295097 -1997.4112 -1997.4112 2.4457784e-07 -8.0912931e-08 6.5882759e-07 1.5581886e-07 -1997.4112 0 Loop time of 1.45503 on 1 procs for 838 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.39806859 -1997.41116885 -1997.41116885 Force two-norm initial, final = 6.40057 4.96515e-10 Force max component initial, final = 5.89724 4.74314e-10 Final line search alpha, max atom move = 1 4.74314e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0878 | 1.0878 | 1.0878 | 0.0 | 74.76 Neigh | 0.17577 | 0.17577 | 0.17577 | 0.0 | 12.08 Comm | 0.056861 | 0.056861 | 0.056861 | 0.0 | 3.91 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.06 Other | | 0.1335 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62557 ave 62557 max 62557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62557 Ave neighs/atom = 539.284 Neighbor list builds = 170 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295097 -1997.9548 -1997.9548 -3849.4121 1924.9352 -2234.128 -11239.043 -1997.9548 0 295100 -1997.9593 -1997.9593 1008.2697 -10049.522 1937.4311 11136.9 -1997.9593 0 295200 -1997.9799 -1997.9799 -176.67947 -64.5412 -329.60083 -135.89636 -1997.9799 0 295300 -1997.98 -1997.98 29.425017 28.754998 -2.9386858 62.458739 -1997.98 0 295400 -1997.98 -1997.98 -3.006792 -3.9498928 -3.4814573 -1.5890258 -1997.98 0 295500 -1997.98 -1997.98 -10.623487 -4.0251146 -16.726166 -11.119179 -1997.98 0 295600 -1997.98 -1997.98 -0.40094851 -0.31775124 0.13419432 -1.0192886 -1997.98 0 295700 -1997.98 -1997.98 -0.031038244 0.12650774 -0.25137916 0.031756683 -1997.98 0 295800 -1997.98 -1997.98 -0.0051486374 -0.0065555884 -0.0073557934 -0.0015345304 -1997.98 0 295900 -1997.98 -1997.98 -6.3440604e-07 -1.5032577e-05 1.39751e-05 -8.4574025e-07 -1997.98 0 296000 -1997.98 -1997.98 1.3646698e-07 3.4991912e-07 -8.0935563e-08 1.4041737e-07 -1997.98 0 296012 -1997.98 -1997.98 4.8868066e-08 7.5992862e-08 2.4432281e-08 4.6179056e-08 -1997.98 0 Loop time of 1.58265 on 1 procs for 915 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.95475655 -1997.97998848 -1997.97998848 Force two-norm initial, final = 8.79499 9.13909e-11 Force max component initial, final = 8.09128 5.46947e-11 Final line search alpha, max atom move = 1 5.46947e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1986 | 1.1986 | 1.1986 | 0.0 | 75.73 Neigh | 0.17265 | 0.17265 | 0.17265 | 0.0 | 10.91 Comm | 0.061508 | 0.061508 | 0.061508 | 0.0 | 3.89 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.06 Other | | 0.1486 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 Neighbor list builds = 160 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296012 -1998.6536 -1998.6536 -4727.9799 2410.2126 -2865.1416 -13729.011 -1998.6536 0 296100 -1998.6921 -1998.6921 71.479969 -457.41494 161.20931 510.64554 -1998.6921 0 296200 -1998.6924 -1998.6924 -85.644618 -152.81292 -37.327532 -66.793398 -1998.6924 0 296300 -1998.6924 -1998.6924 -3.6766648 0.60778519 -1.825926 -9.8118536 -1998.6924 0 296400 -1998.6924 -1998.6924 -10.36774 -12.961702 -8.4242253 -9.7172937 -1998.6924 0 296500 -1998.6924 -1998.6924 1.4485746 1.7151864 1.5672768 1.0632607 -1998.6924 0 296600 -1998.6924 -1998.6924 -0.60304535 -0.18847072 -0.77856233 -0.84210299 -1998.6924 0 296700 -1998.6924 -1998.6924 -0.027051606 -0.068290151 -0.0064569137 -0.0064077537 -1998.6924 0 296800 -1998.6924 -1998.6924 0.00018053237 0.00045070135 0.00029801759 -0.00020712184 -1998.6924 0 296900 -1998.6924 -1998.6924 -2.4123096e-07 6.4512203e-07 2.4564679e-06 -3.8252828e-06 -1998.6924 0 296985 -1998.6924 -1998.6924 -4.1544665e-07 -4.8323766e-07 2.2898287e-07 -9.9208517e-07 -1998.6924 0 Loop time of 1.63736 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.65361708 -1998.69238618 -1998.69238618 Force two-norm initial, final = 10.7782 8.58223e-10 Force max component initial, final = 9.8817 7.14091e-10 Final line search alpha, max atom move = 1 7.14091e-10 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2526 | 1.2526 | 1.2526 | 0.0 | 76.50 Neigh | 0.1674 | 0.1674 | 0.1674 | 0.0 | 10.22 Comm | 0.062954 | 0.062954 | 0.062954 | 0.0 | 3.84 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.06 Other | | 0.1532 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 164 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296985 -1999.4667 -1999.4667 -5438.538 2909.2281 -3507.4064 -15717.436 -1999.4667 0 297000 -1999.5105 -1999.5105 1657.1537 6362.9889 -626.33482 -765.19307 -1999.5105 0 297100 -1999.5179 -1999.5179 -93.022521 -132.05575 -50.857822 -96.153993 -1999.5179 0 297200 -1999.518 -1999.518 -14.434573 -8.90662 6.2818175 -40.678916 -1999.518 0 297300 -1999.518 -1999.518 0.43893157 3.3755815 -2.6227552 0.56396847 -1999.518 0 297400 -1999.518 -1999.518 5.628945 7.2937597 7.211122 2.3819534 -1999.518 0 297500 -1999.518 -1999.518 -0.72858826 -0.67191485 -0.92748051 -0.5863694 -1999.518 0 297600 -1999.518 -1999.518 0.00024313107 -4.0519071e-05 0.0009126577 -0.00014274543 -1999.518 0 297700 -1999.518 -1999.518 0.00018223392 0.00016150927 0.00021789155 0.00016730094 -1999.518 0 297768 -1999.518 -1999.518 1.6495261e-07 7.5520012e-08 2.9940265e-07 1.1993518e-07 -1999.518 0 Loop time of 1.40194 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 = -1999.46673982 -1999.51795916 -1999.51795916 Force two-norm initial, final = 12.3867 2.73256e-10 Force max component initial, final = 11.3098 2.15388e-10 Final line search alpha, max atom move = 1 2.15388e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0457 | 1.0457 | 1.0457 | 0.0 | 74.59 Neigh | 0.17036 | 0.17036 | 0.17036 | 0.0 | 12.15 Comm | 0.055257 | 0.055257 | 0.055257 | 0.0 | 3.94 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.06 Other | | 0.1295 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 Neighbor list builds = 149 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297768 -2000.3401 -2000.3401 -5732.5127 3446.4422 -4036.2223 -16607.758 -2000.3401 0 297800 -2000.3937 -2000.3937 -603.89252 -974.89144 -2925.1507 2088.3646 -2000.3937 0 297900 -2000.3975 -2000.3975 -379.36155 -292.79692 -325.00604 -520.2817 -2000.3975 0 298000 -2000.3976 -2000.3976 -10.053666 -15.44038 -14.407968 -0.31265035 -2000.3976 0 298100 -2000.3976 -2000.3976 -7.651285 6.5026281 -10.853255 -18.603228 -2000.3976 0 298200 -2000.3976 -2000.3976 -0.47704327 -1.9905747 2.9502521 -2.3908072 -2000.3976 0 298300 -2000.3976 -2000.3976 0.23049648 -0.088479489 -0.34928672 1.1292557 -2000.3976 0 298400 -2000.3976 -2000.3976 0.10536566 -0.008462517 0.25528712 0.069272377 -2000.3976 0 298414 -2000.3976 -2000.3976 -0.082680165 -0.11558391 -0.16004135 0.027584765 -2000.3976 0 Loop time of 1.16588 on 1 procs for 646 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.34014095 -2000.39761052 -2000.39761052 Force two-norm initial, final = 13.1835 0.000161606 Force max component initial, final = 11.9468 0.0001151 Final line search alpha, max atom move = 1 0.0001151 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82133 | 0.82133 | 0.82133 | 0.0 | 70.45 Neigh | 0.19696 | 0.19696 | 0.19696 | 0.0 | 16.89 Comm | 0.04714 | 0.04714 | 0.04714 | 0.0 | 4.04 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.06 Other | | 0.09961 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62589 ave 62589 max 62589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62589 Ave neighs/atom = 539.56 Neighbor list builds = 186 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298414 -2001.1776 -2001.1776 -5349.6585 3938.1703 -4414.2848 -15572.861 -2001.1776 0 298500 -2001.2287 -2001.2287 -250.01542 -339.07329 -169.96396 -241.009 -2001.2287 0 298600 -2001.2291 -2001.2291 -93.479354 -33.903981 -233.38685 -13.147232 -2001.2291 0 298700 -2001.2292 -2001.2292 -34.743599 -23.32994 -57.33988 -23.560978 -2001.2292 0 298800 -2001.2292 -2001.2292 -0.52393262 -0.61888018 0.84274005 -1.7956577 -2001.2292 0 298900 -2001.2292 -2001.2292 -0.69508122 -3.957553 -0.30372456 2.1760339 -2001.2292 0 299000 -2001.2292 -2001.2292 0.26847828 0.32788811 0.045270901 0.43227584 -2001.2292 0 299100 -2001.2292 -2001.2292 -0.14115787 0.25656106 -0.25889564 -0.42113902 -2001.2292 0 299200 -2001.2292 -2001.2292 -0.0033784446 -0.0093908544 0.0040184455 -0.0047629251 -2001.2292 0 299300 -2001.2292 -2001.2292 1.9130111e-05 0.00015955404 -9.6005841e-05 -6.1578666e-06 -2001.2292 0 299308 -2001.2292 -2001.2292 4.644744e-07 4.625823e-06 7.7047136e-06 -1.0937113e-05 -2001.2292 0 Loop time of 1.56886 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.17755605 -2001.22915274 -2001.22915274 Force two-norm initial, final = 12.5816 1.46542e-08 Force max component initial, final = 11.1989 7.86572e-09 Final line search alpha, max atom move = 1 7.86572e-09 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1845 | 1.1845 | 1.1845 | 0.0 | 75.50 Neigh | 0.17773 | 0.17773 | 0.17773 | 0.0 | 11.33 Comm | 0.059956 | 0.059956 | 0.059956 | 0.0 | 3.82 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.02 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.06 Other | | 0.1455 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 166 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299308 -2001.8335 -2001.8335 -4121.4286 4217.7647 -4596.5311 -11985.519 -2001.8335 0 299400 -2001.8639 -2001.8639 -661.61419 -522.48698 -1093.375 -368.98059 -2001.8639 0 299500 -2001.8642 -2001.8642 6.1780918 -4.1623609 20.407781 2.2888551 -2001.8642 0 299600 -2001.8642 -2001.8642 0.19241879 -0.51771584 0.24476831 0.85020391 -2001.8642 0 299700 -2001.8642 -2001.8642 0.31248112 1.2635602 -1.2553881 0.92927121 -2001.8642 0 299800 -2001.8642 -2001.8642 -0.040644771 -0.067719581 0.025547496 -0.079762228 -2001.8642 0 299900 -2001.8642 -2001.8642 -0.0036437189 -0.0057888365 -0.0024119652 -0.002730355 -2001.8642 0 299922 -2001.8642 -2001.8642 -0.00012306724 -0.00021065012 -9.3874736e-05 -6.4676865e-05 -2001.8642 0 Loop time of 1.11689 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.83349781 -2001.86417568 -2001.86417568 Force two-norm initial, final = 10.1622 1.96716e-07 Force max component initial, final = 8.61665 1.51379e-07 Final line search alpha, max atom move = 1 1.51379e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78722 | 0.78722 | 0.78722 | 0.0 | 70.48 Neigh | 0.18946 | 0.18946 | 0.18946 | 0.0 | 16.96 Comm | 0.044626 | 0.044626 | 0.044626 | 0.0 | 4.00 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.06 Other | | 0.09477 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 178 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299922 -2002.1206 -2002.1206 -1681.8913 4458.9594 -4334.8728 -5169.7606 -2002.1206 0 300000 -2002.1266 -2002.1266 107.97089 132.83454 -254.55702 445.63517 -2002.1266 0 300100 -2002.1267 -2002.1267 -13.838281 -3.1575141 -8.5410502 -29.81628 -2002.1267 0 300200 -2002.1267 -2002.1267 1.9620262 0.38818471 3.1912011 2.3066929 -2002.1267 0 300300 -2002.1267 -2002.1267 -0.035030132 -0.23407202 0.029188316 0.099793309 -2002.1267 0 300400 -2002.1267 -2002.1267 0.0025309165 -0.02574907 -0.0066677336 0.040009553 -2002.1267 0 300500 -2002.1267 -2002.1267 0.018402444 -0.033834383 0.012374976 0.076666739 -2002.1267 0 300600 -2002.1267 -2002.1267 0.0024201016 0.0013830591 0.0026073571 0.0032698888 -2002.1267 0 300700 -2002.1267 -2002.1267 -6.7839389e-08 6.731221e-08 -1.7956817e-07 -9.1262206e-08 -2002.1267 0 300746 -2002.1267 -2002.1267 -2.7913503e-07 -4.3226785e-07 -2.6525463e-07 -1.3988262e-07 -2002.1267 0 Loop time of 1.38198 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 = -2002.12060287 -2002.12666876 -2002.12666876 Force two-norm initial, final = 5.95569 3.78969e-10 Force max component initial, final = 3.71587 3.10619e-10 Final line search alpha, max atom move = 1 3.10619e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.079 | 1.079 | 1.079 | 0.0 | 78.08 Neigh | 0.11876 | 0.11876 | 0.11876 | 0.0 | 8.59 Comm | 0.051919 | 0.051919 | 0.051919 | 0.0 | 3.76 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.07 Other | | 0.1312 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300746 -2001.8778 -2001.8778 1764.5969 4319.9649 -3626.0948 4599.9206 -2001.8778 0 300800 -2001.8821 -2001.8821 9.9512497 123.75938 -23.17339 -70.732243 -2001.8821 0 300900 -2001.8822 -2001.8822 -13.932383 -49.37345 -2.1834508 9.7597526 -2001.8822 0 301000 -2001.8822 -2001.8822 9.4543861 -4.496815 16.500744 16.359229 -2001.8822 0 301100 -2001.8822 -2001.8822 -1.2074736 -1.1814285 -2.0745849 -0.36640734 -2001.8822 0 301200 -2001.8822 -2001.8822 -0.10100309 -0.033643797 0.063605045 -0.33297052 -2001.8822 0 301300 -2001.8822 -2001.8822 -0.0039559259 -0.024212607 -0.0047980112 0.01714284 -2001.8822 0 301360 -2001.8822 -2001.8822 -0.032830108 -0.025209794 -0.054017845 -0.019262686 -2001.8822 0 Loop time of 1.08523 on 1 procs for 614 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 = -2001.87775816 -2001.88221855 -2001.88221855 Force two-norm initial, final = 5.35678 4.76721e-05 Force max component initial, final = 3.30601 3.88314e-05 Final line search alpha, max atom move = 1 3.88314e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80921 | 0.80921 | 0.80921 | 0.0 | 74.57 Neigh | 0.13428 | 0.13428 | 0.13428 | 0.0 | 12.37 Comm | 0.042101 | 0.042101 | 0.042101 | 0.0 | 3.88 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.06 Other | | 0.09883 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301360 -2001.0727 -2001.0727 5568.922 3711.7158 -2569.2816 15564.332 -2001.0727 0 301400 -2001.1164 -2001.1164 -528.78115 -293.19589 -1070.2589 -222.88863 -2001.1164 0 301500 -2001.1177 -2001.1177 -140.33807 -166.61057 -124.41689 -129.98673 -2001.1177 0 301600 -2001.1177 -2001.1177 -31.365057 -27.497917 -44.009793 -22.587461 -2001.1177 0 301700 -2001.1177 -2001.1177 -1.929973 -4.6919083 -0.52566918 -0.57234141 -2001.1177 0 301800 -2001.1177 -2001.1177 -0.32169375 -0.69185787 -0.48619844 0.21297508 -2001.1177 0 301900 -2001.1177 -2001.1177 -1.0073857 -0.97130962 -2.3899331 0.33908565 -2001.1177 0 302000 -2001.1177 -2001.1177 -0.47661225 -0.27677425 -0.28293728 -0.87012523 -2001.1177 0 302002 -2001.1177 -2001.1177 -0.061602081 -0.25180951 -0.28315154 0.3501548 -2001.1177 0 Loop time of 1.15867 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 = -2001.07265483 -2001.11771236 -2001.11771236 Force two-norm initial, final = 12.2843 0.000453352 Force max component initial, final = 11.1872 0.000251665 Final line search alpha, max atom move = 1 0.000251665 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83626 | 0.83626 | 0.83626 | 0.0 | 72.17 Neigh | 0.1726 | 0.1726 | 0.1726 | 0.0 | 14.90 Comm | 0.04596 | 0.04596 | 0.04596 | 0.0 | 3.97 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.06 Other | | 0.103 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 164 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302002 -1999.8453 -1999.8453 8764.6767 2742.0021 -1502.6402 25054.668 -1999.8453 0 302100 -1999.9546 -1999.9546 -73.179061 539.82807 -695.17881 -64.186446 -1999.9546 0 302200 -1999.9551 -1999.9551 -100.98194 -82.44312 -145.34187 -75.160833 -1999.9551 0 302300 -1999.9552 -1999.9552 -13.927961 -21.609862 5.2727112 -25.446731 -1999.9552 0 302400 -1999.9552 -1999.9552 -1.6665484 -6.5084986 -0.84694976 2.3558031 -1999.9552 0 302500 -1999.9552 -1999.9552 -2.3546506 -3.1023908 -2.9109146 -1.0506464 -1999.9552 0 302600 -1999.9552 -1999.9552 0.0032681609 -0.022221111 -0.023010478 0.055036071 -1999.9552 0 302700 -1999.9552 -1999.9552 0.010502842 0.0037895759 0.019135537 0.0085834119 -1999.9552 0 302737 -1999.9552 -1999.9552 -0.0011485992 -0.00086236073 -0.0010065853 -0.0015768517 -1999.9552 0 Loop time of 1.35296 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.84531265 -1999.95517887 -1999.95517887 Force two-norm initial, final = 19.1908 1.56294e-06 Force max component initial, final = 18.0132 1.13358e-06 Final line search alpha, max atom move = 1 1.13358e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96651 | 0.96651 | 0.96651 | 0.0 | 71.44 Neigh | 0.21284 | 0.21284 | 0.21284 | 0.0 | 15.73 Comm | 0.053573 | 0.053573 | 0.053573 | 0.0 | 3.96 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.06 Other | | 0.1191 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 196 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302737 -1998.4164 -1998.4164 10610.214 1389.2705 -576.91546 31018.286 -1998.4164 0 302800 -1998.5742 -1998.5742 213.83226 314.37185 -205.7226 532.84753 -1998.5742 0 302900 -1998.5774 -1998.5774 254.54692 175.64938 159.73249 428.2589 -1998.5774 0 303000 -1998.5774 -1998.5774 -11.627616 -63.979415 49.18601 -20.089443 -1998.5774 0 303100 -1998.5774 -1998.5774 -15.413129 0.479228 -16.972249 -29.746367 -1998.5774 0 303200 -1998.5774 -1998.5774 -1.1134741 -0.89903622 -0.97539526 -1.4659909 -1998.5774 0 303300 -1998.5774 -1998.5774 1.0165708 -0.3008477 1.3764863 1.9740738 -1998.5774 0 303400 -1998.5774 -1998.5774 0.0063081699 -0.13038454 0.29429848 -0.14498943 -1998.5774 0 303500 -1998.5774 -1998.5774 0.00018654917 0.0007692428 -0.0014060114 0.0011964161 -1998.5774 0 303600 -1998.5774 -1998.5774 -4.1181494e-07 9.6276929e-06 -7.3432045e-06 -3.5199332e-06 -1998.5774 0 303669 -1998.5774 -1998.5774 -3.2695731e-07 -3.8441466e-07 -3.389662e-07 -2.5749109e-07 -1998.5774 0 Loop time of 1.6412 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 = -1998.41644713 -1998.57742794 -1998.57742794 Force two-norm initial, final = 23.6019 4.17254e-10 Force max component initial, final = 22.3098 2.76658e-10 Final line search alpha, max atom move = 1 2.76658e-10 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.205 | 1.205 | 1.205 | 0.0 | 73.42 Neigh | 0.22518 | 0.22518 | 0.22518 | 0.0 | 13.72 Comm | 0.064048 | 0.064048 | 0.064048 | 0.0 | 3.90 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.06 Other | | 0.1458 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 207 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303669 -1996.9692 -1996.9692 11223.692 210.36988 111.73489 33348.97 -1996.9692 0 303700 -1997.1366 -1997.1366 612.4692 -540.19775 821.71636 1555.889 -1997.1366 0 303800 -1997.1488 -1997.1488 301.72229 21.019428 149.89478 734.25267 -1997.1488 0 303900 -1997.1493 -1997.1493 -167.82168 -213.16135 -30.860811 -259.44289 -1997.1493 0 304000 -1997.1493 -1997.1493 -12.115991 6.6820329 -31.845575 -11.184431 -1997.1493 0 304100 -1997.1493 -1997.1493 2.7357726 2.5323498 1.0666496 4.6083185 -1997.1493 0 304200 -1997.1493 -1997.1493 0.36568497 0.73814376 -0.76186196 1.1207731 -1997.1493 0 304258 -1997.1493 -1997.1493 0.064043812 -0.33432003 0.22202735 0.30442411 -1997.1493 0 Loop time of 1.15093 on 1 procs for 589 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.96919524 -1997.14930477 -1997.14930477 Force two-norm initial, final = 25.3232 0.000366729 Force max component initial, final = 23.9981 0.000240739 Final line search alpha, max atom move = 1 0.000240739 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75436 | 0.75436 | 0.75436 | 0.0 | 65.54 Neigh | 0.25544 | 0.25544 | 0.25544 | 0.0 | 22.19 Comm | 0.048173 | 0.048173 | 0.048173 | 0.0 | 4.19 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.05 Other | | 0.09223 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 244 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304258 -1995.6114 -1995.6114 10837.977 -650.33033 357.01895 32807.241 -1995.6114 0 304300 -1995.7716 -1995.7716 198.30361 -198.8592 -256.84672 1050.6168 -1995.7716 0 304400 -1995.7823 -1995.7823 -21.843502 38.193565 -126.51972 22.795651 -1995.7823 0 304500 -1995.7824 -1995.7824 -29.968036 -14.39785 -19.431699 -56.074559 -1995.7824 0 304600 -1995.7824 -1995.7824 1.8878647 5.333486 0.66147314 -0.331365 -1995.7824 0 304700 -1995.7824 -1995.7824 -1.8492969 -7.359951 1.7690718 0.042988371 -1995.7824 0 304800 -1995.7824 -1995.7824 0.45222001 1.1280911 -1.2018989 1.4304679 -1995.7824 0 304900 -1995.7824 -1995.7824 0.13178464 0.26311582 -0.47692255 0.60916066 -1995.7824 0 305000 -1995.7824 -1995.7824 -0.070670909 -0.40828938 0.056637649 0.139639 -1995.7824 0 305100 -1995.7824 -1995.7824 -8.1751993e-05 0.00028117499 -0.0013255766 0.0007991456 -1995.7824 0 305107 -1995.7824 -1995.7824 0.0001575903 0.0010383662 0.0001163794 -0.00068197475 -1995.7824 0 Loop time of 1.53737 on 1 procs for 849 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.611353 -1995.78241119 -1995.78241119 Force two-norm initial, final = 24.8919 9.02684e-07 Force max component initial, final = 23.6211 7.4811e-07 Final line search alpha, max atom move = 1 7.4811e-07 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0934 | 1.0934 | 1.0934 | 0.0 | 71.12 Neigh | 0.24895 | 0.24895 | 0.24895 | 0.0 | 16.19 Comm | 0.061356 | 0.061356 | 0.061356 | 0.0 | 3.99 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.06 Other | | 0.1325 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 241 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305107 -1994.3932 -1994.3932 9909.0932 -1222.2856 504.80054 30444.765 -1994.3932 0 305200 -1994.5399 -1994.5399 155.02855 496.51742 -51.867526 20.435742 -1994.5399 0 305300 -1994.5403 -1994.5403 -31.869659 -43.846242 -26.871686 -24.891048 -1994.5403 0 305400 -1994.5404 -1994.5404 4.8812677 6.3439605 2.5294952 5.7703475 -1994.5404 0 305500 -1994.5404 -1994.5404 -0.5560084 0.67983173 -0.35866986 -1.9891871 -1994.5404 0 305600 -1994.5404 -1994.5404 0.23441362 -0.24913927 0.98796078 -0.03558065 -1994.5404 0 305700 -1994.5404 -1994.5404 0.004798063 -0.0026249224 0.01339709 0.0036220218 -1994.5404 0 305800 -1994.5404 -1994.5404 0.0011877842 -0.0045223542 -0.00058012724 0.008665834 -1994.5404 0 305900 -1994.5404 -1994.5404 -6.4180988e-06 -7.2879645e-07 -7.6436047e-06 -1.0881895e-05 -1994.5404 0 306000 -1994.5404 -1994.5404 3.6645949e-08 -4.1175212e-08 -1.74213e-07 3.2532606e-07 -1994.5404 0 306037 -1994.5404 -1994.5404 7.9479158e-08 2.1932737e-07 1.6522025e-07 -1.4611014e-07 -1994.5404 0 Loop time of 1.55486 on 1 procs for 930 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.39318657 -1994.5403567 -1994.5403567 Force two-norm initial, final = 23.0924 2.71721e-10 Force max component initial, final = 21.9321 1.58099e-10 Final line search alpha, max atom move = 1 1.58099e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1798 | 1.1798 | 1.1798 | 0.0 | 75.88 Neigh | 0.16959 | 0.16959 | 0.16959 | 0.0 | 10.91 Comm | 0.060276 | 0.060276 | 0.060276 | 0.0 | 3.88 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.06 Other | | 0.144 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 157 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306037 -1993.3388 -1993.3388 8818.0955 -1315.37 609.29489 27160.362 -1993.3388 0 306100 -1993.4527 -1993.4527 481.94815 -1323.5357 859.43553 1909.9446 -1993.4527 0 306200 -1993.4545 -1993.4545 -139.51607 -155.05555 23.964234 -287.45689 -1993.4545 0 306300 -1993.4547 -1993.4547 -3.7577602 -2.771963 -7.3612059 -1.1401117 -1993.4547 0 306400 -1993.4547 -1993.4547 5.2090218 4.7322403 6.4580949 4.4367303 -1993.4547 0 306500 -1993.4547 -1993.4547 -1.0344685 -0.14485309 -1.9497926 -1.0087599 -1993.4547 0 306600 -1993.4547 -1993.4547 0.049475078 0.08158748 -0.019265667 0.086103421 -1993.4547 0 306662 -1993.4547 -1993.4547 0.039723128 0.084287637 -0.07005314 0.10493489 -1993.4547 0 Loop time of 1.20089 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.33882279 -1993.45468428 -1993.45468428 Force two-norm initial, final = 20.587 0.000110535 Force max component initial, final = 19.5764 7.56332e-05 Final line search alpha, max atom move = 1 7.56332e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81854 | 0.81854 | 0.81854 | 0.0 | 68.16 Neigh | 0.22871 | 0.22871 | 0.22871 | 0.0 | 19.05 Comm | 0.049768 | 0.049768 | 0.049768 | 0.0 | 4.14 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.06 Other | | 0.1031 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 215 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306662 -1992.4489 -1992.4489 7360.2053 -1651.4944 578.88167 23153.229 -1992.4489 0 306700 -1992.5304 -1992.5304 -266.103 -440.68314 989.97763 -1347.6035 -1992.5304 0 306800 -1992.5339 -1992.5339 -77.85812 -10.719295 -151.28203 -71.573041 -1992.5339 0 306900 -1992.5342 -1992.5342 73.502331 44.141218 58.72049 117.64528 -1992.5342 0 307000 -1992.5342 -1992.5342 3.7957639 5.1917466 -6.2826587 12.478204 -1992.5342 0 307100 -1992.5342 -1992.5342 1.3124373 0.9293661 0.50728458 2.5006611 -1992.5342 0 307200 -1992.5342 -1992.5342 -0.04627237 0.19401283 -0.53347886 0.20064892 -1992.5342 0 307300 -1992.5342 -1992.5342 0.11343458 -0.051830699 0.5116058 -0.11947135 -1992.5342 0 307400 -1992.5342 -1992.5342 0.0066887365 0.013821961 0.003299406 0.0029448428 -1992.5342 0 307500 -1992.5342 -1992.5342 0.0023138748 -0.00059395138 0.001940976 0.0055945997 -1992.5342 0 307600 -1992.5342 -1992.5342 6.2556886e-06 3.5826432e-06 9.2983611e-06 5.8860615e-06 -1992.5342 0 307700 -1992.5342 -1992.5342 2.4797375e-07 -8.5500942e-08 5.367942e-07 2.92628e-07 -1992.5342 0 307726 -1992.5342 -1992.5342 -2.4641581e-08 -1.8947105e-08 -3.2266303e-08 -2.2711334e-08 -1992.5342 0 Loop time of 1.80995 on 1 procs for 1064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.44887101 -1992.53415986 -1992.53415986 Force two-norm initial, final = 17.5691 5.81769e-11 Force max component initial, final = 16.6962 2.32764e-11 Final line search alpha, max atom move = 1 2.32764e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3676 | 1.3676 | 1.3676 | 0.0 | 75.56 Neigh | 0.20213 | 0.20213 | 0.20213 | 0.0 | 11.17 Comm | 0.069953 | 0.069953 | 0.069953 | 0.0 | 3.86 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.06 Other | | 0.1689 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 187 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307726 -1991.7183 -1991.7183 5966.1716 -1602.581 416.07495 19085.021 -1991.7183 0 307800 -1991.7761 -1991.7761 29.24068 -117.654 18.256873 187.11917 -1991.7761 0 307900 -1991.7771 -1991.7771 -60.681835 -123.64306 -1.163199 -57.239248 -1991.7771 0 308000 -1991.7772 -1991.7772 6.576399 11.470297 -23.606773 31.865673 -1991.7772 0 308100 -1991.7772 -1991.7772 19.502813 2.3229293 20.576709 35.608801 -1991.7772 0 308200 -1991.7772 -1991.7772 0.97077601 4.5615822 2.3163466 -3.9656008 -1991.7772 0 308300 -1991.7772 -1991.7772 -0.3147195 0.25844532 0.020014725 -1.2226186 -1991.7772 0 308400 -1991.7772 -1991.7772 -0.12598387 0.24392634 -0.6499908 0.028112854 -1991.7772 0 308500 -1991.7772 -1991.7772 -0.12145217 -0.22251456 -0.15322659 0.011384644 -1991.7772 0 308600 -1991.7772 -1991.7772 -0.014385225 -0.014353281 -0.019231223 -0.0095711701 -1991.7772 0 308625 -1991.7772 -1991.7772 0.0058774114 -0.0012166696 0.009076014 0.0097728899 -1991.7772 0 Loop time of 1.59886 on 1 procs for 899 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.71825906 -1991.77715855 -1991.77715855 Force two-norm initial, final = 14.4901 9.77206e-06 Force max component initial, final = 13.7683 7.05032e-06 Final line search alpha, max atom move = 1 7.05032e-06 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1378 | 1.1378 | 1.1378 | 0.0 | 71.16 Neigh | 0.2543 | 0.2543 | 0.2543 | 0.0 | 15.91 Comm | 0.064617 | 0.064617 | 0.064617 | 0.0 | 4.04 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.06 Other | | 0.141 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 240 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308625 -1991.1422 -1991.1422 4694.3983 -1383.3556 378.58798 15087.962 -1991.1422 0 308700 -1991.1782 -1991.1782 -570.25842 1062.9448 -3518.9339 745.21387 -1991.1782 0 308800 -1991.1795 -1991.1795 -16.390217 -33.641051 11.396692 -26.926293 -1991.1795 0 308900 -1991.1795 -1991.1795 -6.1399674 -6.2054467 2.1768465 -14.391302 -1991.1795 0 309000 -1991.1795 -1991.1795 1.5585455 0.99389149 0.66157001 3.0201749 -1991.1795 0 309100 -1991.1795 -1991.1795 0.1970789 0.21584498 0.45815549 -0.082763768 -1991.1795 0 309113 -1991.1795 -1991.1795 -0.056432512 -0.037044342 0.35276254 -0.48501574 -1991.1795 0 Loop time of 0.88671 on 1 procs for 488 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.14222143 -1991.17948908 -1991.17948908 Force two-norm initial, final = 11.4603 0.000490426 Force max component initial, final = 10.8886 0.000350022 Final line search alpha, max atom move = 1 0.000350022 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61177 | 0.61177 | 0.61177 | 0.0 | 68.99 Neigh | 0.1634 | 0.1634 | 0.1634 | 0.0 | 18.43 Comm | 0.036214 | 0.036214 | 0.036214 | 0.0 | 4.08 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.06 Other | | 0.07469 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 160 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309113 -1990.7143 -1990.7143 3519.1493 -1041.6651 337.83457 11261.278 -1990.7143 0 309200 -1990.7351 -1990.7351 -111.7704 -148.60422 -88.304432 -98.402538 -1990.7351 0 309300 -1990.7353 -1990.7353 -0.15594399 -3.6026503 2.9358921 0.19892615 -1990.7353 0 309400 -1990.7353 -1990.7353 1.9215778 1.3176985 2.3296933 2.1173416 -1990.7353 0 309500 -1990.7353 -1990.7353 -1.0323001 0.048201396 2.2898457 -5.4349475 -1990.7353 0 309600 -1990.7353 -1990.7353 -0.075217761 0.2153867 -0.43399153 -0.0070484545 -1990.7353 0 309615 -1990.7353 -1990.7353 -0.076786331 -0.099536177 -0.1719049 0.041082083 -1990.7353 0 Loop time of 0.888355 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 = -1990.71434934 -1990.73528143 -1990.73528143 Force two-norm initial, final = 8.54971 0.000161584 Force max component initial, final = 8.12925 0.000124118 Final line search alpha, max atom move = 1 0.000124118 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6272 | 0.6272 | 0.6272 | 0.0 | 70.60 Neigh | 0.14876 | 0.14876 | 0.14876 | 0.0 | 16.75 Comm | 0.035831 | 0.035831 | 0.035831 | 0.0 | 4.03 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.06 Other | | 0.07597 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 140 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309615 -1990.4293 -1990.4293 2307.4367 -767.52438 197.63812 7492.1964 -1990.4293 0 309700 -1990.4386 -1990.4386 -19.810984 259.32625 -249.87693 -68.882272 -1990.4386 0 309800 -1990.4387 -1990.4387 -3.6487846 -5.5833442 -5.9194604 0.55645068 -1990.4387 0 309900 -1990.4387 -1990.4387 -9.0496326 14.208283 -65.586917 24.229736 -1990.4387 0 310000 -1990.4387 -1990.4387 0.45724072 -1.4401989 0.43683754 2.3750836 -1990.4387 0 310100 -1990.4387 -1990.4387 0.29861284 1.0274646 1.7317318 -1.8633579 -1990.4387 0 310200 -1990.4387 -1990.4387 0.007695102 -0.0090303043 -0.091194879 0.12331049 -1990.4387 0 310300 -1990.4387 -1990.4387 -0.0031060641 -0.0033661558 -0.0041799653 -0.0017720711 -1990.4387 0 310400 -1990.4387 -1990.4387 -3.9418214e-05 -4.0875598e-05 -4.2474327e-05 -3.4904717e-05 -1990.4387 0 310466 -1990.4387 -1990.4387 6.7142246e-09 7.0834522e-07 -4.9049223e-07 -1.9771032e-07 -1990.4387 0 Loop time of 1.42706 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.42933322 -1990.43871697 -1990.43871697 Force two-norm initial, final = 5.6902 6.43716e-10 Force max component initial, final = 5.40961 5.1153e-10 Final line search alpha, max atom move = 1 5.1153e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0985 | 1.0985 | 1.0985 | 0.0 | 76.98 Neigh | 0.13758 | 0.13758 | 0.13758 | 0.0 | 9.64 Comm | 0.054599 | 0.054599 | 0.054599 | 0.0 | 3.83 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.06 Other | | 0.1352 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62474 ave 62474 max 62474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62474 Ave neighs/atom = 538.569 Neighbor list builds = 132 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310466 -1990.2832 -1990.2832 1233.6127 -244.7375 83.234873 3862.3408 -1990.2832 0 310500 -1990.2856 -1990.2856 -777.46217 -660.32472 -1005.9077 -666.15405 -1990.2856 0 310600 -1990.2857 -1990.2857 8.5069929 9.7086639 45.545302 -29.732987 -1990.2857 0 310700 -1990.2857 -1990.2857 -0.38242886 3.1398022 6.8756923 -11.162781 -1990.2857 0 310800 -1990.2857 -1990.2857 0.16922488 1.0638617 -0.59033713 0.034150111 -1990.2857 0 310808 -1990.2857 -1990.2857 -0.079024813 -0.0055512722 -0.34037424 0.10885107 -1990.2857 0 Loop time of 0.630964 on 1 procs for 342 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.28322103 -1990.28573583 -1990.28573583 Force two-norm initial, final = 2.92244 0.000541046 Force max component initial, final = 2.78914 0.000245815 Final line search alpha, max atom move = 1 0.000245815 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43217 | 0.43217 | 0.43217 | 0.0 | 68.49 Neigh | 0.11864 | 0.11864 | 0.11864 | 0.0 | 18.80 Comm | 0.025896 | 0.025896 | 0.025896 | 0.0 | 4.10 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.06 Other | | 0.05381 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310808 -1990.2757 -1990.2757 126.98318 50.777778 30.428389 299.74338 -1990.2757 0 310900 -1990.2757 -1990.2757 1.6215151 2.2466442 3.1312857 -0.51338459 -1990.2757 0 311000 -1990.2757 -1990.2757 0.44361577 0.98858756 -0.37654122 0.71880098 -1990.2757 0 311100 -1990.2757 -1990.2757 0.013819743 0.081631007 -0.038234751 -0.0019370281 -1990.2757 0 311200 -1990.2757 -1990.2757 -0.00043758268 -0.0010357029 -0.00057725233 0.00030020723 -1990.2757 0 311300 -1990.2757 -1990.2757 1.2563968e-05 -1.8196726e-06 4.5942248e-05 -6.4306705e-06 -1990.2757 0 311324 -1990.2757 -1990.2757 3.7529018e-07 1.5780051e-08 7.870278e-07 3.230627e-07 -1990.2757 0 Loop time of 0.771018 on 1 procs for 516 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.27570257 -1990.27571703 -1990.27571703 Force two-norm initial, final = 0.22929 9.8462e-10 Force max component initial, final = 0.216473 5.68391e-10 Final line search alpha, max atom move = 1 5.68391e-10 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63129 | 0.63129 | 0.63129 | 0.0 | 81.88 Neigh | 0.035535 | 0.035535 | 0.035535 | 0.0 | 4.61 Comm | 0.028526 | 0.028526 | 0.028526 | 0.0 | 3.70 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.06 Other | | 0.07508 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 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 : 311324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311324 -1990.4054 -1990.4054 -991.12524 273.78198 -57.000307 -3190.1574 -1990.4054 0 311400 -1990.4071 -1990.4071 72.329375 54.322283 88.71894 73.9469 -1990.4071 0 311500 -1990.4072 -1990.4072 -0.99976817 2.170145 -4.5087631 -0.66068637 -1990.4072 0 311600 -1990.4072 -1990.4072 -12.088167 -10.944323 -12.312983 -13.007195 -1990.4072 0 311700 -1990.4072 -1990.4072 0.046193421 -0.032151837 0.5376702 -0.3669381 -1990.4072 0 311800 -1990.4072 -1990.4072 0.00060841892 -0.0028436373 0.0054098563 -0.00074096233 -1990.4072 0 311900 -1990.4072 -1990.4072 -5.2589846e-05 0.00013353811 -4.4339743e-05 -0.00024696791 -1990.4072 0 312000 -1990.4072 -1990.4072 -2.5211492e-07 -1.8801972e-07 -2.1784059e-07 -3.5048444e-07 -1990.4072 0 312057 -1990.4072 -1990.4072 5.0156016e-07 2.7131514e-07 7.2564588e-07 5.0771945e-07 -1990.4072 0 Loop time of 1.21346 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.4053781 -1990.40716726 -1990.40716726 Force two-norm initial, final = 2.41813 6.71354e-10 Force max component initial, final = 2.30393 5.2403e-10 Final line search alpha, max atom move = 1 5.2403e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92672 | 0.92672 | 0.92672 | 0.0 | 76.37 Neigh | 0.1259 | 0.1259 | 0.1259 | 0.0 | 10.38 Comm | 0.046676 | 0.046676 | 0.046676 | 0.0 | 3.85 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.06 Other | | 0.1132 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62453 ave 62453 max 62453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62453 Ave neighs/atom = 538.388 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312057 -1990.6739 -1990.6739 -1931.4234 728.30463 -24.80086 -6497.774 -1990.6739 0 312100 -1990.6812 -1990.6812 301.01929 513.11306 1004.9561 -615.01128 -1990.6812 0 312200 -1990.6815 -1990.6815 -24.260574 -54.079612 -46.086636 27.384526 -1990.6815 0 312300 -1990.6815 -1990.6815 -4.6073188 -11.832367 8.0070457 -9.9966354 -1990.6815 0 312400 -1990.6815 -1990.6815 1.0895285 -0.40398967 2.5778606 1.0947146 -1990.6815 0 312475 -1990.6815 -1990.6815 0.012259098 -0.01488027 -0.016323584 0.067981148 -1990.6815 0 Loop time of 0.757536 on 1 procs for 418 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.6738637 -1990.6815093 -1990.6815093 Force two-norm initial, final = 4.94002 9.26357e-05 Force max component initial, final = 4.69239 4.90929e-05 Final line search alpha, max atom move = 1 4.90929e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53068 | 0.53068 | 0.53068 | 0.0 | 70.05 Neigh | 0.12946 | 0.12946 | 0.12946 | 0.0 | 17.09 Comm | 0.030819 | 0.030819 | 0.030819 | 0.0 | 4.07 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.06 Other | | 0.06603 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 Neighbor list builds = 121 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312475 -1991.085 -1991.085 -3129.0495 802.92191 -312.15451 -9877.916 -1991.085 0 312500 -1991.1009 -1991.1009 -261.96514 -844.04856 -628.82449 686.97765 -1991.1009 0 312600 -1991.1028 -1991.1028 -2.9925684 20.254935 -56.259989 27.027348 -1991.1028 0 312700 -1991.1028 -1991.1028 -4.8913607 6.1243282 -22.703674 1.9052641 -1991.1028 0 312800 -1991.1028 -1991.1028 -0.3460271 4.7421895 -11.367443 5.5871723 -1991.1028 0 312900 -1991.1028 -1991.1028 0.037463666 -0.25877202 0.407446 -0.036282977 -1991.1028 0 313000 -1991.1028 -1991.1028 0.0032811851 0.008596077 0.0283928 -0.027145322 -1991.1028 0 313100 -1991.1028 -1991.1028 -8.0311289e-06 -2.2077983e-05 -2.9530397e-05 2.7514994e-05 -1991.1028 0 313200 -1991.1028 -1991.1028 9.6672037e-06 2.7691356e-06 -2.1639642e-05 4.7872118e-05 -1991.1028 0 313272 -1991.1028 -1991.1028 -3.4131228e-07 -2.9171828e-07 -3.0673804e-07 -4.2548051e-07 -1991.1028 0 Loop time of 1.37059 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 = -1991.08495088 -1991.10282858 -1991.10282858 Force two-norm initial, final = 7.4897 5.56972e-10 Force max component initial, final = 7.13244 3.0722e-10 Final line search alpha, max atom move = 1 3.0722e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0058 | 1.0058 | 1.0058 | 0.0 | 73.38 Neigh | 0.18317 | 0.18317 | 0.18317 | 0.0 | 13.36 Comm | 0.054739 | 0.054739 | 0.054739 | 0.0 | 3.99 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.07 Other | | 0.1258 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 Neighbor list builds = 182 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313272 -1991.6438 -1991.6438 -4117.5716 1089.1386 -335.29182 -13106.562 -1991.6438 0 313300 -1991.6731 -1991.6731 16.892268 30.946523 154.5082 -134.77792 -1991.6731 0 313400 -1991.6758 -1991.6758 160.06561 286.07921 -95.241603 289.35923 -1991.6758 0 313500 -1991.6759 -1991.6759 1.0541185 0.66191942 0.47546165 2.0249745 -1991.6759 0 313600 -1991.6759 -1991.6759 2.272057 1.2073398 7.1392008 -1.5303696 -1991.6759 0 313700 -1991.6759 -1991.6759 0.32046343 -0.16161474 0.30373295 0.81927208 -1991.6759 0 313800 -1991.6759 -1991.6759 -1.0805405 -1.227833 -1.1325572 -0.88123137 -1991.6759 0 313900 -1991.6759 -1991.6759 -0.15261556 -0.27998447 -0.37499865 0.19713645 -1991.6759 0 314000 -1991.6759 -1991.6759 -0.55978383 -0.93112476 -0.15416291 -0.59406383 -1991.6759 0 314100 -1991.6759 -1991.6759 0.0051418935 -0.039096385 -0.0048201632 0.059342229 -1991.6759 0 314102 -1991.6759 -1991.6759 -0.0019760032 0.0033386268 -0.0078037446 -0.0014628918 -1991.6759 0 Loop time of 1.42443 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 = -1991.64377976 -1991.67592014 -1991.67592014 Force two-norm initial, final = 9.93994 1.05043e-05 Force max component initial, final = 9.46174 5.63219e-06 Final line search alpha, max atom move = 1 5.63219e-06 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0773 | 1.0773 | 1.0773 | 0.0 | 75.63 Neigh | 0.15491 | 0.15491 | 0.15491 | 0.0 | 10.88 Comm | 0.05559 | 0.05559 | 0.05559 | 0.0 | 3.90 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.06 Other | | 0.1355 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 146 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314102 -1992.3559 -1992.3559 -5187.8464 1203.2114 -474.99382 -16291.757 -1992.3559 0 314200 -1992.4061 -1992.4061 1345.8633 1523.0338 1724.9142 789.6419 -1992.4061 0 314300 -1992.4066 -1992.4066 9.0257102 3.3019035 15.186259 8.5889681 -1992.4066 0 314400 -1992.4066 -1992.4066 -3.6021355 6.3769147 -13.621887 -3.5614346 -1992.4066 0 314500 -1992.4066 -1992.4066 2.0080636 -6.5153974 10.370127 2.1694607 -1992.4066 0 314600 -1992.4066 -1992.4066 -0.4443015 -0.33825205 -0.1420657 -0.85258675 -1992.4066 0 314700 -1992.4066 -1992.4066 -0.28698713 -0.1221285 -0.16593942 -0.57289347 -1992.4066 0 314800 -1992.4066 -1992.4066 -0.096543382 -0.058426528 0.0043487613 -0.23555238 -1992.4066 0 314900 -1992.4066 -1992.4066 0.0014953612 0.00065914894 0.0019853103 0.0018416243 -1992.4066 0 315000 -1992.4066 -1992.4066 -7.2672726e-07 -3.8051727e-07 -7.3518346e-07 -1.064481e-06 -1992.4066 0 315074 -1992.4066 -1992.4066 3.6209881e-07 9.6708318e-08 1.633053e-07 8.2628282e-07 -1992.4066 0 Loop time of 1.69776 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.35590921 -1992.40656927 -1992.40656927 Force two-norm initial, final = 12.351 6.32227e-10 Force max component initial, final = 11.7579 5.96335e-10 Final line search alpha, max atom move = 1 5.96335e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2584 | 1.2584 | 1.2584 | 0.0 | 74.12 Neigh | 0.2135 | 0.2135 | 0.2135 | 0.0 | 12.58 Comm | 0.066424 | 0.066424 | 0.066424 | 0.0 | 3.91 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.06 Other | | 0.1581 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 198 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315074 -1993.2278 -1993.2278 -6087.3375 1366.4901 -434.12686 -19194.376 -1993.2278 0 315100 -1993.2929 -1993.2929 3654.2808 3985.5284 4553.1265 2424.1874 -1993.2929 0 315200 -1993.3001 -1993.3001 -49.325331 -119.80611 43.876811 -72.046698 -1993.3001 0 315300 -1993.3003 -1993.3003 -2.602617 13.1516 -22.367081 1.4076297 -1993.3003 0 315400 -1993.3003 -1993.3003 -7.0180385 -1.6900275 13.065483 -32.429571 -1993.3003 0 315500 -1993.3003 -1993.3003 -0.33985462 0.51195425 -2.9006203 1.3691021 -1993.3003 0 315600 -1993.3003 -1993.3003 0.082023985 0.10843818 0.037965466 0.099668312 -1993.3003 0 315700 -1993.3003 -1993.3003 -0.00053070745 -0.00064391876 -0.00047930312 -0.00046890047 -1993.3003 0 315800 -1993.3003 -1993.3003 -1.2930132e-06 5.2214797e-06 7.9506804e-06 -1.70512e-05 -1993.3003 0 315835 -1993.3003 -1993.3003 4.7439987e-07 1.1653168e-06 6.2893487e-07 -3.7105206e-07 -1993.3003 0 Loop time of 1.31664 on 1 procs for 761 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.2277937 -1993.30029547 -1993.30029547 Force two-norm initial, final = 14.5604 1.03093e-09 Force max component initial, final = 13.848 8.40347e-10 Final line search alpha, max atom move = 1 8.40347e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96595 | 0.96595 | 0.96595 | 0.0 | 73.36 Neigh | 0.17793 | 0.17793 | 0.17793 | 0.0 | 13.51 Comm | 0.052647 | 0.052647 | 0.052647 | 0.0 | 4.00 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.06 Other | | 0.1191 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 176 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315835 -1994.2611 -1994.2611 -7190.6144 1124.89 -560.20752 -22136.526 -1994.2611 0 315900 -1994.356 -1994.356 1202.7587 1551.6919 318.87333 1737.7107 -1994.356 0 316000 -1994.359 -1994.359 2.8259668 48.812267 56.05205 -96.386416 -1994.359 0 316100 -1994.359 -1994.359 1.890319 24.939983 15.450823 -34.719849 -1994.359 0 316200 -1994.359 -1994.359 3.6521706 0.80471288 6.5838361 3.5679628 -1994.359 0 316300 -1994.359 -1994.359 2.1294968 -1.2095195 3.615218 3.9827917 -1994.359 0 316397 -1994.359 -1994.359 0.068577625 0.13379156 -0.097348417 0.16928973 -1994.359 0 Loop time of 1.11786 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.26111257 -1994.35902485 -1994.35902485 Force two-norm initial, final = 16.7747 0.000174051 Force max component initial, final = 15.9642 0.000122088 Final line search alpha, max atom move = 1 0.000122088 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70948 | 0.70948 | 0.70948 | 0.0 | 63.47 Neigh | 0.27183 | 0.27183 | 0.27183 | 0.0 | 24.32 Comm | 0.047797 | 0.047797 | 0.047797 | 0.0 | 4.28 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.05 Other | | 0.08809 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62581 ave 62581 max 62581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62581 Ave neighs/atom = 539.491 Neighbor list builds = 258 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316397 -1995.4515 -1995.4515 -8136.321 945.632 -498.368 -24856.227 -1995.4515 0 316400 -1995.4748 -1995.4748 215.36903 -18062.173 -11383.694 30091.975 -1995.4748 0 316500 -1995.5753 -1995.5753 71.990958 447.74629 161.13231 -392.90573 -1995.5753 0 316600 -1995.5759 -1995.5759 3.2200858 0.3518687 0.41403938 8.8943495 -1995.5759 0 316700 -1995.5759 -1995.5759 -124.92837 -139.4832 -115.02671 -120.27518 -1995.5759 0 316800 -1995.5759 -1995.5759 -6.0892199 -14.735268 7.1201238 -10.652515 -1995.5759 0 316900 -1995.5759 -1995.5759 -0.56404464 -1.4310384 -1.5384624 1.2773668 -1995.5759 0 317000 -1995.5759 -1995.5759 -0.09859349 0.055454262 -0.19200215 -0.15923258 -1995.5759 0 317100 -1995.5759 -1995.5759 -0.23646512 -0.14711337 -0.1664171 -0.39586489 -1995.5759 0 317200 -1995.5759 -1995.5759 0.0088206266 0.016271812 0.014171647 -0.0039815798 -1995.5759 0 317300 -1995.5759 -1995.5759 -3.3689003e-05 -0.00016562709 -7.9880425e-05 0.00014444051 -1995.5759 0 317360 -1995.5759 -1995.5759 -8.4607917e-07 -7.6495846e-07 -7.44692e-07 -1.0285871e-06 -1995.5759 0 Loop time of 1.62436 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 = -1995.45150116 -1995.57590688 -1995.57590688 Force two-norm initial, final = 18.8165 1.30283e-09 Force max component initial, final = 17.9171 7.41457e-10 Final line search alpha, max atom move = 1 7.41457e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2199 | 1.2199 | 1.2199 | 0.0 | 75.10 Neigh | 0.19034 | 0.19034 | 0.19034 | 0.0 | 11.72 Comm | 0.062979 | 0.062979 | 0.062979 | 0.0 | 3.88 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.02 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.06 Other | | 0.1499 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 182 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317360 -1996.7792 -1996.7792 -8677.8855 596.85734 -308.51415 -26322 -1996.7792 0 317400 -1996.9159 -1996.9159 2404.6085 3765.0658 1367.73 2081.0298 -1996.9159 0 317500 -1996.924 -1996.924 78.844472 45.735973 -12.34292 203.14036 -1996.924 0 317600 -1996.9241 -1996.9241 56.032026 136.45137 -1.2222729 32.86698 -1996.9241 0 317700 -1996.9241 -1996.9241 -5.960603 -10.169503 -6.4028144 -1.3094913 -1996.9241 0 317800 -1996.9241 -1996.9241 -2.2642662 -2.6278225 -4.2461103 0.081134176 -1996.9241 0 317900 -1996.9241 -1996.9241 0.74908512 1.4519328 -0.23427659 1.0295992 -1996.9241 0 318000 -1996.9241 -1996.9241 -2.3571062e-05 -0.00090931589 0.00097080805 -0.00013220535 -1996.9241 0 318100 -1996.9241 -1996.9241 2.0237919e-06 -4.4397941e-06 9.1722309e-06 1.3389389e-06 -1996.9241 0 318200 -1996.9241 -1996.9241 2.1353826e-07 2.8024861e-07 5.9843884e-07 -2.3807269e-07 -1996.9241 0 318217 -1996.9241 -1996.9241 -2.4550462e-08 1.2667442e-08 -7.6336957e-08 -9.9818728e-09 -1996.9241 0 Loop time of 1.57683 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.77919773 -1996.92410802 -1996.92410802 Force two-norm initial, final = 19.9526 7.14037e-11 Force max component initial, final = 18.9637 5.49705e-11 Final line search alpha, max atom move = 1 5.49705e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1236 | 1.1236 | 1.1236 | 0.0 | 71.25 Neigh | 0.24634 | 0.24634 | 0.24634 | 0.0 | 15.62 Comm | 0.063356 | 0.063356 | 0.063356 | 0.0 | 4.02 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.06 Other | | 0.1424 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 232 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318217 -1998.1903 -1998.1903 -9040.5898 11.881268 -186.36881 -26947.282 -1998.1903 0 318300 -1998.3433 -1998.3433 -58.737282 -140.77475 -70.768796 35.331699 -1998.3433 0 318400 -1998.3452 -1998.3452 3.508219 -14.003511 36.329681 -11.801513 -1998.3452 0 318500 -1998.3453 -1998.3453 -20.602244 -11.872386 -36.23205 -13.702295 -1998.3453 0 318600 -1998.3453 -1998.3453 3.7950423 4.1590734 3.4317159 3.7943375 -1998.3453 0 318700 -1998.3453 -1998.3453 -2.0429566 -3.1336959 -1.9153629 -1.079811 -1998.3453 0 318753 -1998.3453 -1998.3453 0.14666008 -0.11496728 0.19773045 0.35721707 -1998.3453 0 Loop time of 1.04956 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.19026752 -1998.34526439 -1998.34526439 Force two-norm initial, final = 20.4397 0.00034916 Force max component initial, final = 19.4037 0.000257235 Final line search alpha, max atom move = 1 0.000257235 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68692 | 0.68692 | 0.68692 | 0.0 | 65.45 Neigh | 0.23183 | 0.23183 | 0.23183 | 0.0 | 22.09 Comm | 0.044348 | 0.044348 | 0.044348 | 0.0 | 4.23 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.05 Other | | 0.08577 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 224 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318753 -1999.5916 -1999.5916 -8839.3915 -966.82902 319.92625 -25871.272 -1999.5916 0 318800 -1999.729 -1999.729 -218.11101 -426.52487 31.890808 -259.69897 -1999.729 0 318900 -1999.7357 -1999.7357 12.946525 100.34939 -64.985074 3.4752601 -1999.7357 0 319000 -1999.7358 -1999.7358 -7.7758856 7.5928833 -20.294896 -10.625644 -1999.7358 0 319100 -1999.7358 -1999.7358 0.75138457 1.2544801 1.1740005 -0.17432684 -1999.7358 0 319200 -1999.7358 -1999.7358 -1.8807673 -1.4603102 -2.0023208 -2.1796709 -1999.7358 0 319228 -1999.7358 -1999.7358 -0.77230918 -0.3861634 -0.63780806 -1.2929561 -1999.7358 0 Loop time of 0.911125 on 1 procs for 475 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.59159782 -1999.7357772 -1999.7357772 Force two-norm initial, final = 19.6503 0.00128347 Force max component initial, final = 18.6187 0.000930577 Final line search alpha, max atom move = 1 0.000930577 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58935 | 0.58935 | 0.58935 | 0.0 | 64.68 Neigh | 0.2101 | 0.2101 | 0.2101 | 0.0 | 23.06 Comm | 0.038895 | 0.038895 | 0.038895 | 0.0 | 4.27 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.05 Other | | 0.07221 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 204 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319228 -2000.833 -2000.833 -7826.7669 -2145.9191 987.36679 -22321.748 -2000.833 0 319300 -2000.9372 -2000.9372 -2263.5003 -1281.6063 -1871.8335 -3637.061 -2000.9372 0 319400 -2000.9392 -2000.9392 -28.921145 -45.564822 -61.951453 20.752841 -2000.9392 0 319500 -2000.9393 -2000.9393 2.9079708 -0.97007386 5.0765575 4.6174289 -2000.9393 0 319600 -2000.9393 -2000.9393 -16.729577 -18.168038 -13.987278 -18.033415 -2000.9393 0 319700 -2000.9393 -2000.9393 0.41976955 1.2462909 1.8636111 -1.8505934 -2000.9393 0 319800 -2000.9393 -2000.9393 -0.23144513 -0.020130104 -0.64127574 -0.032929543 -2000.9393 0 319900 -2000.9393 -2000.9393 0.0029797984 0.0039124492 0.0019408783 0.0030860678 -2000.9393 0 320000 -2000.9393 -2000.9393 -1.2507276e-06 -4.4277969e-06 2.425882e-06 -1.7502678e-06 -2000.9393 0 320063 -2000.9393 -2000.9393 2.0153152e-10 3.9202182e-08 -8.2208947e-08 4.3611359e-08 -2000.9393 0 Loop time of 1.52189 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 = -2000.83296757 -2000.93928339 -2000.93928339 Force two-norm initial, final = 17.0328 8.67523e-11 Force max component initial, final = 16.0561 5.91071e-11 Final line search alpha, max atom move = 1 5.91071e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0853 | 1.0853 | 1.0853 | 0.0 | 71.31 Neigh | 0.23659 | 0.23659 | 0.23659 | 0.0 | 15.55 Comm | 0.06158 | 0.06158 | 0.06158 | 0.0 | 4.05 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.06 Other | | 0.1373 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 218 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320063 -2001.7208 -2001.7208 -5396.7466 -3082.205 2174.7879 -15282.823 -2001.7208 0 320100 -2001.7678 -2001.7678 -660.56123 -750.83966 -295.83582 -935.00819 -2001.7678 0 320200 -2001.7709 -2001.7709 -51.844011 -121.9389 -10.397777 -23.195356 -2001.7709 0 320300 -2001.7709 -2001.7709 10.003712 3.6714588 -3.4337825 29.77346 -2001.7709 0 320400 -2001.7709 -2001.7709 0.16234076 -1.4838271 0.73160417 1.2392452 -2001.7709 0 320500 -2001.7709 -2001.7709 0.015049638 0.046886687 0.017347588 -0.01908536 -2001.7709 0 320600 -2001.7709 -2001.7709 0.00027828876 0.00051380913 0.0023105822 -0.0019895251 -2001.7709 0 320636 -2001.7709 -2001.7709 -0.00015411286 -0.00020869968 -9.0289552e-05 -0.00016334934 -2001.7709 0 Loop time of 1.01435 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 = -2001.7208322 -2001.77091546 -2001.77091546 Force two-norm initial, final = 11.9411 2.45005e-07 Force max component initial, final = 10.9883 1.50012e-07 Final line search alpha, max atom move = 1 1.50012e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72503 | 0.72503 | 0.72503 | 0.0 | 71.48 Neigh | 0.15905 | 0.15905 | 0.15905 | 0.0 | 15.68 Comm | 0.040534 | 0.040534 | 0.040534 | 0.0 | 4.00 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.06 Other | | 0.08899 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 156 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320636 -2002.0874 -2002.0874 -2244.2592 -4184.8206 3447.1756 -5995.1327 -2002.0874 0 320700 -2002.095 -2002.095 -28.305583 38.400698 259.68353 -383.00097 -2002.095 0 320800 -2002.0952 -2002.0952 2.6119303 -1.1188795 1.6978688 7.2568014 -2002.0952 0 320900 -2002.0952 -2002.0952 -0.22822058 11.158226 2.4042006 -14.247089 -2002.0952 0 321000 -2002.0952 -2002.0952 1.895605 1.5661871 2.1451314 1.9754964 -2002.0952 0 321100 -2002.0952 -2002.0952 -0.059788466 -0.27533289 0.0088969877 0.087070508 -2002.0952 0 321200 -2002.0952 -2002.0952 -0.040902364 -0.066303979 0.0082983014 -0.064701413 -2002.0952 0 321300 -2002.0952 -2002.0952 -0.22688976 -0.37820947 -0.10470272 -0.19775709 -2002.0952 0 321400 -2002.0952 -2002.0952 -0.00046531292 0.0022261814 -0.002572999 -0.0010491211 -2002.0952 0 321411 -2002.0952 -2002.0952 0.0099872439 0.033810023 0.023292941 -0.027141233 -2002.0952 0 Loop time of 1.31633 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.08744845 -2002.09515873 -2002.09515873 Force two-norm initial, final = 6.00222 3.55782e-05 Force max component initial, final = 4.30925 2.43023e-05 Final line search alpha, max atom move = 1 2.43023e-05 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99978 | 0.99978 | 0.99978 | 0.0 | 75.95 Neigh | 0.14063 | 0.14063 | 0.14063 | 0.0 | 10.68 Comm | 0.051148 | 0.051148 | 0.051148 | 0.0 | 3.89 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.06 Other | | 0.1238 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321411 -2001.9 -2001.9 1249.9621 -4596.828 4383.8192 3962.8951 -2001.9 0 321500 -2001.9036 -2001.9036 -216.34309 -301.31315 -73.613381 -274.10275 -2001.9036 0 321600 -2001.9036 -2001.9036 -0.27003638 -0.61657987 -0.25571323 0.062183972 -2001.9036 0 321700 -2001.9036 -2001.9036 -0.96679992 -1.2325546 0.79962364 -2.4674688 -2001.9036 0 321800 -2001.9036 -2001.9036 0.1611255 0.39233194 0.061971678 0.029072885 -2001.9036 0 321900 -2001.9036 -2001.9036 0.00027062692 0.00032859575 0.00014998559 0.00033329944 -2001.9036 0 322000 -2001.9036 -2001.9036 -1.4395981e-07 -1.815803e-06 -4.7615461e-07 1.8600781e-06 -2001.9036 0 322097 -2001.9036 -2001.9036 1.2295337e-07 -1.808662e-07 1.5454136e-07 3.9518494e-07 -2001.9036 0 Loop time of 1.11858 on 1 procs for 686 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.89997586 -2001.90360178 -2001.90360178 Force two-norm initial, final = 5.47194 3.38095e-10 Force max component initial, final = 3.3038 2.84017e-10 Final line search alpha, max atom move = 1 2.84017e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86716 | 0.86716 | 0.86716 | 0.0 | 77.52 Neigh | 0.1009 | 0.1009 | 0.1009 | 0.0 | 9.02 Comm | 0.042722 | 0.042722 | 0.042722 | 0.0 | 3.82 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.06 Other | | 0.107 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 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 : 322097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322097 -2001.2878 -2001.2878 4050.9128 -4869.981 5015.7957 12006.924 -2001.2878 0 322100 -2001.2924 -2001.2924 3736.8183 679.93281 -1291.21 11821.732 -2001.2924 0 322200 -2001.3157 -2001.3157 -90.731016 -11.330728 -116.98157 -143.88075 -2001.3157 0 322300 -2001.3159 -2001.3159 12.553155 -4.0135726 80.689887 -39.016849 -2001.3159 0 322400 -2001.3159 -2001.3159 -14.073073 32.141331 -11.405072 -62.955477 -2001.3159 0 322500 -2001.3159 -2001.3159 -0.51124791 -1.4674628 -0.051093123 -0.015187803 -2001.3159 0 322600 -2001.3159 -2001.3159 0.061565735 -0.0012555993 -0.11820071 0.30415351 -2001.3159 0 322647 -2001.3159 -2001.3159 -0.016240961 -0.01727785 -0.02067354 -0.010771494 -2001.3159 0 Loop time of 1.04298 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 = -2001.28783071 -2001.31589391 -2001.31589391 Force two-norm initial, final = 10.438 2.27611e-05 Force max component initial, final = 8.63005 1.48599e-05 Final line search alpha, max atom move = 1 1.48599e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70958 | 0.70958 | 0.70958 | 0.0 | 68.03 Neigh | 0.19979 | 0.19979 | 0.19979 | 0.0 | 19.16 Comm | 0.043423 | 0.043423 | 0.043423 | 0.0 | 4.16 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.06 Other | | 0.08943 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 186 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322647 -2000.5507 -2000.5507 5309.3714 1104.4299 -102.5464 14926.231 -2000.5507 0 322700 -2000.5906 -2000.5906 1208.3897 2300.7444 1011.6021 312.82279 -2000.5906 0 322800 -2000.5917 -2000.5917 -14.785893 -41.030805 -29.864375 26.5375 -2000.5917 0 322900 -2000.5917 -2000.5917 2.6628692 2.1646518 3.1448218 2.6791341 -2000.5917 0 323000 -2000.5917 -2000.5917 7.3879834 13.858525 6.4602764 1.8451494 -2000.5917 0 323100 -2000.5917 -2000.5917 -0.10364659 -0.24448196 -0.040252661 -0.026205164 -2000.5917 0 323200 -2000.5917 -2000.5917 0.005984583 0.0053813138 0.0063732871 0.006199148 -2000.5917 0 323300 -2000.5917 -2000.5917 -4.1536696e-05 6.876962e-05 -5.3147902e-05 -0.00014023181 -2000.5917 0 323400 -2000.5917 -2000.5917 1.3006895e-07 1.5956301e-06 -7.5438611e-07 -4.5103716e-07 -2000.5917 0 323500 -2000.5917 -2000.5917 1.359485e-07 2.1242394e-07 1.1349548e-07 8.1926081e-08 -2000.5917 0 323600 -2000.5917 -2000.5917 -1.0574732e-07 -1.4790308e-07 -4.3763973e-08 -1.2557491e-07 -2000.5917 0 323607 -2000.5917 -2000.5917 2.0192057e-08 1.1533243e-08 3.0821111e-09 4.5960818e-08 -2000.5917 0 Loop time of 1.6451 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.55070412 -2000.59172488 -2000.59172488 Force two-norm initial, final = 11.3868 4.4317e-11 Force max component initial, final = 10.7303 3.30391e-11 Final line search alpha, max atom move = 1 3.30391e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2276 | 1.2276 | 1.2276 | 0.0 | 74.62 Neigh | 0.20009 | 0.20009 | 0.20009 | 0.0 | 12.16 Comm | 0.064598 | 0.064598 | 0.064598 | 0.0 | 3.93 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.06 Other | | 0.1516 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 188 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323607 -1999.6356 -1999.6356 6620.0572 -3847.7683 4464.443 19243.497 -1999.6356 0 323700 -1999.7002 -1999.7002 -657.55807 400.83433 -1865.8051 -507.70339 -1999.7002 0 323800 -1999.7012 -1999.7012 -14.262977 -74.024101 -105.5918 136.82697 -1999.7012 0 323900 -1999.7012 -1999.7012 -7.0973858 10.374142 -13.511799 -18.1545 -1999.7012 0 324000 -1999.7012 -1999.7012 -1.855784 4.1191375 -6.8531921 -2.8332975 -1999.7012 0 324100 -1999.7012 -1999.7012 0.37748654 0.78679295 0.28734298 0.05832369 -1999.7012 0 324200 -1999.7012 -1999.7012 0.051570045 0.0050849631 0.10623878 0.043386392 -1999.7012 0 324300 -1999.7012 -1999.7012 0.011498634 0.010099606 0.005583387 0.018812908 -1999.7012 0 324400 -1999.7012 -1999.7012 -1.7509577e-07 4.880588e-06 3.8136121e-07 -5.7872365e-06 -1999.7012 0 324426 -1999.7012 -1999.7012 -4.9722177e-07 -4.5290942e-07 -2.6584434e-07 -7.7291155e-07 -1999.7012 0 Loop time of 1.394 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.6355542 -1999.70121437 -1999.70121437 Force two-norm initial, final = 15.2295 7.39679e-10 Force max component initial, final = 13.8375 5.55745e-10 Final line search alpha, max atom move = 1 5.55745e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0313 | 1.0313 | 1.0313 | 0.0 | 73.98 Neigh | 0.17994 | 0.17994 | 0.17994 | 0.0 | 12.91 Comm | 0.055113 | 0.055113 | 0.055113 | 0.0 | 3.95 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.06 Other | | 0.1267 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 177 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324426 -1998.7137 -1998.7137 6889.8749 -3532.1863 4076.9605 20124.85 -1998.7137 0 324500 -1998.7824 -1998.7824 -181.76054 -318.08989 -160.47148 -66.720264 -1998.7824 0 324600 -1998.784 -1998.784 -7.1372088 6.4027756 -13.98369 -13.830712 -1998.784 0 324700 -1998.784 -1998.784 3.5920784 0.97197368 2.6708688 7.1333926 -1998.784 0 324800 -1998.784 -1998.784 -0.50788458 -2.5196651 1.1162071 -0.12019573 -1998.784 0 324900 -1998.784 -1998.784 0.20912335 0.0076348192 0.44692155 0.17281369 -1998.784 0 325000 -1998.784 -1998.784 0.17497578 0.32245067 0.066093279 0.1363834 -1998.784 0 325100 -1998.784 -1998.784 -0.030689435 0.010574557 0.050613455 -0.15325632 -1998.784 0 325159 -1998.784 -1998.784 0.0038067211 -0.10425778 0.033306266 0.082371682 -1998.784 0 Loop time of 1.28052 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 = -1998.71368683 -1998.78400663 -1998.78400663 Force two-norm initial, final = 15.7724 0.00010114 Force max component initial, final = 14.4758 7.50277e-05 Final line search alpha, max atom move = 1 7.50277e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95238 | 0.95238 | 0.95238 | 0.0 | 74.37 Neigh | 0.15653 | 0.15653 | 0.15653 | 0.0 | 12.22 Comm | 0.050269 | 0.050269 | 0.050269 | 0.0 | 3.93 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.06 Other | | 0.1203 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 150 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325159 -1997.8729 -1997.8729 6391.4847 -3129.2569 3533.8551 18769.856 -1997.8729 0 325200 -1997.9313 -1997.9313 -1041.6731 -591.43876 -1810.5273 -723.05324 -1997.9313 0 325300 -1997.9338 -1997.9338 136.14495 224.4721 146.79133 37.17142 -1997.9338 0 325400 -1997.9338 -1997.9338 38.005531 83.26296 81.770235 -51.016602 -1997.9338 0 325500 -1997.9338 -1997.9338 2.1002632 -11.24679 2.7509696 14.79661 -1997.9338 0 325600 -1997.9338 -1997.9338 -0.41300984 -0.23839879 -0.82028238 -0.18034835 -1997.9338 0 325700 -1997.9338 -1997.9338 0.36512702 0.51561206 0.72241253 -0.14264353 -1997.9338 0 325800 -1997.9338 -1997.9338 0.21595365 0.10596274 0.34264137 0.19925683 -1997.9338 0 325900 -1997.9338 -1997.9338 0.019802397 -0.007866216 0.036043309 0.031230099 -1997.9338 0 326000 -1997.9338 -1997.9338 0.00032667443 0.00095179843 0.00012426008 -9.6035212e-05 -1997.9338 0 326100 -1997.9338 -1997.9338 2.7064693e-06 2.1258347e-06 2.3613123e-07 5.7574421e-06 -1997.9338 0 326159 -1997.9338 -1997.9338 1.9358773e-07 -1.0776357e-06 1.7540985e-06 -9.5699584e-08 -1997.9338 0 Loop time of 1.64996 on 1 procs for 1000 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.87289432 -1997.93383399 -1997.93383399 Force two-norm initial, final = 14.6544 1.56323e-09 Force max component initial, final = 13.5057 1.26249e-09 Final line search alpha, max atom move = 1 1.26249e-09 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2549 | 1.2549 | 1.2549 | 0.0 | 76.06 Neigh | 0.17514 | 0.17514 | 0.17514 | 0.0 | 10.61 Comm | 0.064336 | 0.064336 | 0.064336 | 0.0 | 3.90 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.06 Other | | 0.1544 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 168 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326159 -1997.1565 -1997.1565 5532.035 -2539.9877 2894.9266 16241.166 -1997.1565 0 326200 -1997.1999 -1997.1999 -660.24801 -1291.7004 -163.30112 -525.74254 -1997.1999 0 326300 -1997.202 -1997.202 -109.23112 14.407207 374.14177 -716.24233 -1997.202 0 326400 -1997.2021 -1997.2021 22.856316 45.165709 3.4452989 19.957939 -1997.2021 0 326500 -1997.2021 -1997.2021 -9.197976 -18.401931 -0.69908967 -8.4929069 -1997.2021 0 326600 -1997.2021 -1997.2021 -4.6170485 -6.3307505 -9.1126156 1.5922207 -1997.2021 0 326700 -1997.2021 -1997.2021 -0.076255807 -0.26358594 0.21380446 -0.17898595 -1997.2021 0 326800 -1997.2021 -1997.2021 -0.029276401 -0.049847339 -0.027972671 -0.010009192 -1997.2021 0 326900 -1997.2021 -1997.2021 -1.7975194e-05 2.1007054e-05 1.5555475e-05 -9.0488112e-05 -1997.2021 0 327000 -1997.2021 -1997.2021 -5.3384334e-07 1.8223874e-07 -2.015081e-06 2.3131227e-07 -1997.2021 0 327099 -1997.2021 -1997.2021 -7.6169817e-08 -1.0466846e-07 -8.854228e-08 -3.5298709e-08 -1997.2021 0 Loop time of 1.57802 on 1 procs for 940 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.15654386 -1997.20210743 -1997.20210743 Force two-norm initial, final = 12.6351 1.07703e-10 Force max component initial, final = 11.69 7.5364e-11 Final line search alpha, max atom move = 1 7.5364e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1902 | 1.1902 | 1.1902 | 0.0 | 75.43 Neigh | 0.17619 | 0.17619 | 0.17619 | 0.0 | 11.16 Comm | 0.061718 | 0.061718 | 0.061718 | 0.0 | 3.91 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.07 Other | | 0.1486 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 169 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 : 327099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327099 -1996.5877 -1996.5877 4397.7688 -1947.5578 2219.0524 12921.812 -1996.5877 0 327100 -1996.5893 -1996.5893 -3024.4699 -3881.1933 -2831.1162 -2361.1002 -1996.5893 0 327200 -1996.6169 -1996.6169 -302.75073 -467.73596 -552.10069 111.58446 -1996.6169 0 327300 -1996.6171 -1996.6171 -7.3249764 8.7475302 -13.380939 -17.341521 -1996.6171 0 327400 -1996.6171 -1996.6171 1.1235819 -6.3942569 -2.5216835 12.286686 -1996.6171 0 327500 -1996.6171 -1996.6171 0.29290942 0.76804393 -2.2557052 2.3663896 -1996.6171 0 327600 -1996.6171 -1996.6171 -0.20707457 -0.92531364 0.49612246 -0.19203254 -1996.6171 0 327700 -1996.6171 -1996.6171 -0.0073145854 -0.21926559 0.17107708 0.026244752 -1996.6171 0 327800 -1996.6171 -1996.6171 0.36664482 0.064893423 0.56164505 0.47339598 -1996.6171 0 327900 -1996.6171 -1996.6171 -0.17400546 -0.22611503 -0.14925985 -0.1466415 -1996.6171 0 328000 -1996.6171 -1996.6171 0.00086060983 0.0012424481 0.00075297456 0.0005864068 -1996.6171 0 328100 -1996.6171 -1996.6171 1.3185605e-05 6.6462716e-06 2.8569501e-05 4.3410434e-06 -1996.6171 0 328158 -1996.6171 -1996.6171 -1.2780209e-08 1.1178625e-07 -2.6236535e-07 1.1223848e-07 -1996.6171 0 Loop time of 1.71194 on 1 procs for 1059 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.58766008 -1996.61707768 -1996.61707768 Force two-norm initial, final = 10.0364 4.05514e-10 Force max component initial, final = 9.30344 1.88937e-10 Final line search alpha, max atom move = 1 1.88937e-10 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3554 | 1.3554 | 1.3554 | 0.0 | 79.18 Neigh | 0.12342 | 0.12342 | 0.12342 | 0.0 | 7.21 Comm | 0.0644 | 0.0644 | 0.0644 | 0.0 | 3.76 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.02 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.06 Other | | 0.1673 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 120 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328158 -1996.1761 -1996.1761 3071.0944 -1510.9834 1516.5051 9207.7615 -1996.1761 0 328200 -1996.1906 -1996.1906 259.50087 354.86368 -158.88852 582.52746 -1996.1906 0 328300 -1996.1915 -1996.1915 15.469786 27.930459 14.410032 4.0688659 -1996.1915 0 328400 -1996.1915 -1996.1915 2.4576366 7.1566922 -6.470519 6.6867367 -1996.1915 0 328500 -1996.1915 -1996.1915 -1.6509162 -4.0710305 1.0101692 -1.8918873 -1996.1915 0 328600 -1996.1915 -1996.1915 0.092605061 -0.01564464 0.39770782 -0.10424799 -1996.1915 0 328700 -1996.1915 -1996.1915 0.0075963335 -0.0021819755 0.014492031 0.010478945 -1996.1915 0 328800 -1996.1915 -1996.1915 1.555961e-06 2.6005703e-06 -2.3110935e-05 2.5178248e-05 -1996.1915 0 328856 -1996.1915 -1996.1915 2.5429566e-06 9.42304e-06 7.2973079e-06 -9.0914782e-06 -1996.1915 0 Loop time of 1.2121 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.17608279 -1996.19151022 -1996.19151022 Force two-norm initial, final = 7.16661 1.13018e-08 Force max component initial, final = 6.63095 6.78733e-09 Final line search alpha, max atom move = 1 6.78733e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90932 | 0.90932 | 0.90932 | 0.0 | 75.02 Neigh | 0.14136 | 0.14136 | 0.14136 | 0.0 | 11.66 Comm | 0.047198 | 0.047198 | 0.047198 | 0.0 | 3.89 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.06 Other | | 0.1133 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 129 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328856 -1995.9259 -1995.9259 1936.3022 -825.08168 964.69844 5669.2898 -1995.9259 0 328900 -1995.9314 -1995.9314 59.045111 91.584518 37.764756 47.786059 -1995.9314 0 329000 -1995.9317 -1995.9317 12.541116 -7.7637279 20.004451 25.382625 -1995.9317 0 329100 -1995.9317 -1995.9317 1.4796366 2.0535005 2.2261653 0.15924414 -1995.9317 0 329200 -1995.9317 -1995.9317 0.7932885 1.6819579 -2.5848653 3.2827729 -1995.9317 0 329300 -1995.9317 -1995.9317 -0.73964278 -0.60453548 -0.83859215 -0.7758007 -1995.9317 0 329400 -1995.9317 -1995.9317 0.079140781 0.092161656 0.082174454 0.063086233 -1995.9317 0 329500 -1995.9317 -1995.9317 0.01662212 -0.0033974365 0.056226926 -0.0029631303 -1995.9317 0 329600 -1995.9317 -1995.9317 4.1392177e-05 -0.00097122194 -0.00094007132 0.0020354698 -1995.9317 0 329700 -1995.9317 -1995.9317 8.4477173e-08 -4.9106129e-07 9.4893339e-07 -2.0444059e-07 -1995.9317 0 329723 -1995.9317 -1995.9317 -1.1897806e-07 1.6810134e-07 -2.187975e-07 -3.0623803e-07 -1995.9317 0 Loop time of 1.37351 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.92586011 -1995.93171644 -1995.93171644 Force two-norm initial, final = 4.40163 3.01871e-10 Force max component initial, final = 4.08342 2.20573e-10 Final line search alpha, max atom move = 1 2.20573e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0839 | 1.0839 | 1.0839 | 0.0 | 78.91 Neigh | 0.10382 | 0.10382 | 0.10382 | 0.0 | 7.56 Comm | 0.051692 | 0.051692 | 0.051692 | 0.0 | 3.76 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.06 Other | | 0.133 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 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 : 329723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329723 -1995.8378 -1995.8378 672.71126 -378.15962 330.74238 2065.551 -1995.8378 0 329800 -1995.8385 -1995.8385 2.9218531 -23.841795 30.868364 1.7389898 -1995.8385 0 329900 -1995.8386 -1995.8386 0.3822777 -1.9805077 0.75518486 2.3721559 -1995.8386 0 330000 -1995.8386 -1995.8386 1.0163591 0.88630416 -2.1670833 4.3298566 -1995.8386 0 330100 -1995.8386 -1995.8386 -0.33543906 -0.53041252 -0.28579078 -0.19011389 -1995.8386 0 330200 -1995.8386 -1995.8386 -0.0046542923 -0.00095222534 -0.019079788 0.0060691365 -1995.8386 0 330300 -1995.8386 -1995.8386 -2.6393554e-05 -0.00030023282 -4.5737548e-05 0.00026678971 -1995.8386 0 330361 -1995.8386 -1995.8386 5.239284e-06 -3.4344253e-07 8.4320064e-06 7.629288e-06 -1995.8386 0 Loop time of 0.998254 on 1 procs for 638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.83778527 -1995.83856005 -1995.83856005 Force two-norm initial, final = 1.60784 8.86976e-09 Force max component initial, final = 1.48791 6.07418e-09 Final line search alpha, max atom move = 1 6.07418e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79633 | 0.79633 | 0.79633 | 0.0 | 79.77 Neigh | 0.069587 | 0.069587 | 0.069587 | 0.0 | 6.97 Comm | 0.03715 | 0.03715 | 0.03715 | 0.0 | 3.72 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.06 Other | | 0.09441 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 67 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330361 -1995.9111 -1995.9111 -564.98912 216.40057 -271.26556 -1640.1024 -1995.9111 0 330400 -1995.9115 -1995.9115 -81.606633 -20.156781 -378.25446 153.59134 -1995.9115 0 330500 -1995.9115 -1995.9115 2.9356721 -7.3845899 12.453175 3.7384314 -1995.9115 0 330600 -1995.9115 -1995.9115 -2.3447 -2.1628029 -0.55425218 -4.317045 -1995.9115 0 330700 -1995.9115 -1995.9115 -1.1927247 -2.4616646 -0.45976049 -0.65674899 -1995.9115 0 330800 -1995.9115 -1995.9115 0.03733271 0.19910736 -0.19827956 0.11117033 -1995.9115 0 330900 -1995.9115 -1995.9115 -0.021529345 -0.017238622 -0.11774987 0.07040046 -1995.9115 0 331000 -1995.9115 -1995.9115 -0.0043484797 0.0097807084 0.00013890502 -0.022965052 -1995.9115 0 331100 -1995.9115 -1995.9115 -0.0061890679 -0.0056617352 -0.0061408539 -0.0067646145 -1995.9115 0 331200 -1995.9115 -1995.9115 -1.6527223e-07 -4.8206141e-07 7.3932666e-07 -7.5308193e-07 -1995.9115 0 331249 -1995.9115 -1995.9115 4.8162722e-08 2.4732908e-07 -7.4890119e-08 -2.7950796e-08 -1995.9115 0 Loop time of 1.40978 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.91109668 -1995.91154879 -1995.91154879 Force two-norm initial, final = 1.26119 2.31509e-10 Force max component initial, final = 1.18149 1.78163e-10 Final line search alpha, max atom move = 1 1.78163e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1422 | 1.1422 | 1.1422 | 0.0 | 81.02 Neigh | 0.077283 | 0.077283 | 0.077283 | 0.0 | 5.48 Comm | 0.051401 | 0.051401 | 0.051401 | 0.0 | 3.65 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.07 Other | | 0.1378 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62557 ave 62557 max 62557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62557 Ave neighs/atom = 539.284 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 : 331249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331249 -1996.1465 -1996.1465 -1566.6927 886.1834 -784.88682 -4801.3748 -1996.1465 0 331300 -1996.1509 -1996.1509 86.794413 232.10555 -37.829639 66.107332 -1996.1509 0 331400 -1996.1511 -1996.1511 103.61968 85.861574 43.020108 181.97737 -1996.1511 0 331500 -1996.1511 -1996.1511 4.9280892 -2.3308269 -3.8273486 20.942443 -1996.1511 0 331600 -1996.1511 -1996.1511 -0.85906737 -0.891784 -2.4770947 0.79167659 -1996.1511 0 331700 -1996.1511 -1996.1511 -0.18909103 0.53644562 -0.68268384 -0.42103487 -1996.1511 0 331800 -1996.1511 -1996.1511 -0.063486381 -0.62892948 -0.11228438 0.55075472 -1996.1511 0 331828 -1996.1511 -1996.1511 0.036161156 -0.32264429 0.06202555 0.36910221 -1996.1511 0 Loop time of 1.0367 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 = -1996.14647821 -1996.15113328 -1996.15113328 Force two-norm initial, final = 3.75382 0.000417412 Force max component initial, final = 3.45868 0.000265885 Final line search alpha, max atom move = 1 0.000265885 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75611 | 0.75611 | 0.75611 | 0.0 | 72.93 Neigh | 0.14595 | 0.14595 | 0.14595 | 0.0 | 14.08 Comm | 0.040868 | 0.040868 | 0.040868 | 0.0 | 3.94 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.06 Other | | 0.09299 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 135 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331828 -1996.5429 -1996.5429 -2653.2795 1375.2187 -1258.8148 -8076.2425 -1996.5429 0 331900 -1996.5559 -1996.5559 236.64324 316.05831 -114.94896 508.82038 -1996.5559 0 332000 -1996.556 -1996.556 31.070644 32.877264 27.977469 32.357199 -1996.556 0 332100 -1996.556 -1996.556 -17.215705 -33.88921 -16.553165 -1.2047389 -1996.556 0 332200 -1996.556 -1996.556 0.15120541 0.78599117 0.14810862 -0.48048355 -1996.556 0 332300 -1996.556 -1996.556 0.086234504 0.11989794 -0.11340119 0.25220676 -1996.556 0 332332 -1996.556 -1996.556 0.14119108 0.60746036 0.1475533 -0.33144041 -1996.556 0 Loop time of 1.02078 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.5428713 -1996.55602862 -1996.55602862 Force two-norm initial, final = 6.28852 0.000550833 Force max component initial, final = 5.81718 0.000437462 Final line search alpha, max atom move = 1 0.000437462 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67273 | 0.67273 | 0.67273 | 0.0 | 65.90 Neigh | 0.22075 | 0.22075 | 0.22075 | 0.0 | 21.63 Comm | 0.042299 | 0.042299 | 0.042299 | 0.0 | 4.14 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.06 Other | | 0.08429 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62565 ave 62565 max 62565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62565 Ave neighs/atom = 539.353 Neighbor list builds = 200 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332332 -1997.0963 -1997.0963 -3776.5039 1807.9155 -1759.7848 -11377.642 -1997.0963 0 332400 -1997.1212 -1997.1212 -141.56927 -331.67091 -88.844143 -4.192755 -1997.1212 0 332500 -1997.1217 -1997.1217 -13.998567 -29.957087 -4.1271729 -7.9114408 -1997.1217 0 332600 -1997.1217 -1997.1217 2.8411238 1.2343399 -1.6055669 8.8945983 -1997.1217 0 332700 -1997.1217 -1997.1217 0.27619587 0.9278768 1.3814438 -1.480733 -1997.1217 0 332800 -1997.1217 -1997.1217 0.59494666 0.7320327 0.18397874 0.86882852 -1997.1217 0 332900 -1997.1217 -1997.1217 0.6099379 1.1647639 0.22070017 0.4443496 -1997.1217 0 333000 -1997.1217 -1997.1217 0.29561021 0.36995945 0.39753905 0.11933213 -1997.1217 0 333100 -1997.1217 -1997.1217 1.0819315 1.2020998 1.031753 1.0119418 -1997.1217 0 333200 -1997.1217 -1997.1217 0.040063305 0.065075877 0.051882047 0.0032319899 -1997.1217 0 333300 -1997.1217 -1997.1217 0.037882075 0.054977836 0.063240695 -0.0045723063 -1997.1217 0 333400 -1997.1217 -1997.1217 -0.021515088 -0.005754646 -0.013079521 -0.045711098 -1997.1217 0 333500 -1997.1217 -1997.1217 0.00038551393 0.00050102475 0.000339396 0.00031612105 -1997.1217 0 333600 -1997.1217 -1997.1217 2.816048e-07 -2.5287981e-06 -8.897386e-07 4.2633511e-06 -1997.1217 0 333652 -1997.1217 -1997.1217 -1.2161832e-06 -1.35451e-06 -6.5407918e-07 -1.6399605e-06 -1997.1217 0 Loop time of 2.13918 on 1 procs for 1320 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.09626143 -1997.12169323 -1997.12169323 Force two-norm initial, final = 8.82334 1.61636e-09 Force max component initial, final = 8.19381 1.18107e-09 Final line search alpha, max atom move = 1 1.18107e-09 Iterations, force evaluations = 1320 2640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6938 | 1.6938 | 1.6938 | 0.0 | 79.18 Neigh | 0.15595 | 0.15595 | 0.15595 | 0.0 | 7.29 Comm | 0.080799 | 0.080799 | 0.080799 | 0.0 | 3.78 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.01 Modify | 0.001354 | 0.001354 | 0.001354 | 0.0 | 0.06 Other | | 0.207 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 156 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333652 -1997.7959 -1997.7959 -4845.3686 2167.389 -2476.0932 -14227.402 -1997.7959 0 333700 -1997.8343 -1997.8343 -459.52695 -782.62134 -281.32426 -314.63526 -1997.8343 0 333800 -1997.8359 -1997.8359 67.077897 103.3284 100.26507 -2.3597754 -1997.8359 0 333900 -1997.836 -1997.836 8.0859061 11.080501 14.380712 -1.2034952 -1997.836 0 334000 -1997.836 -1997.836 1.0330724 8.1731288 0.70043976 -5.7743513 -1997.836 0 334100 -1997.836 -1997.836 1.001263 1.7646208 0.93321619 0.30595208 -1997.836 0 334200 -1997.836 -1997.836 0.22686181 0.33764587 -0.44962572 0.79256527 -1997.836 0 334300 -1997.836 -1997.836 0.1472227 0.059724359 0.034031119 0.34791263 -1997.836 0 334400 -1997.836 -1997.836 -0.011926911 0.041798385 0.097036169 -0.17461529 -1997.836 0 334500 -1997.836 -1997.836 -1.3162058e-05 -1.9530645e-05 -5.9053515e-05 3.9097986e-05 -1997.836 0 334600 -1997.836 -1997.836 -2.0072666e-06 1.7637135e-05 -1.9934081e-05 -3.7248544e-06 -1997.836 0 334700 -1997.836 -1997.836 4.5817419e-07 6.4128534e-07 6.6009808e-08 6.6722743e-07 -1997.836 0 334701 -1997.836 -1997.836 -1.6520314e-07 -1.0363717e-07 -3.8233839e-07 -9.6338639e-09 -1997.836 0 Loop time of 1.83724 on 1 procs for 1049 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.79587747 -1997.83600609 -1997.83600609 Force two-norm initial, final = 11.0486 3.63826e-10 Force max component initial, final = 10.2439 2.75221e-10 Final line search alpha, max atom move = 1 2.75221e-10 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3675 | 1.3675 | 1.3675 | 0.0 | 74.43 Neigh | 0.22878 | 0.22878 | 0.22878 | 0.0 | 12.45 Comm | 0.071529 | 0.071529 | 0.071529 | 0.0 | 3.89 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.06 Other | | 0.1681 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 206 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334701 -1998.62 -1998.62 -5559.7408 2654.3422 -2989.3119 -16344.253 -1998.62 0 334800 -1998.6738 -1998.6738 -362.16284 299.45224 -428.60243 -957.33832 -1998.6738 0 334900 -1998.6741 -1998.6741 -1.0298854 -25.345222 18.178115 4.0774504 -1998.6741 0 335000 -1998.6741 -1998.6741 -0.56658661 1.2824393 -1.5719518 -1.4102473 -1998.6741 0 335100 -1998.6741 -1998.6741 1.3719592 1.491647 2.6240216 0.00020903706 -1998.6741 0 335200 -1998.6741 -1998.6741 0.090068936 0.35376136 1.2795287 -1.3630832 -1998.6741 0 335300 -1998.6741 -1998.6741 0.0096083938 -0.0029527355 0.026035008 0.0057429083 -1998.6741 0 335400 -1998.6741 -1998.6741 0.00026674575 -0.00022883124 3.1355419e-05 0.00099771306 -1998.6741 0 335462 -1998.6741 -1998.6741 2.8378936e-07 7.3664427e-07 1.4771298e-07 -3.2989161e-08 -1998.6741 0 Loop time of 1.31968 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.61996264 -1998.67409477 -1998.67409477 Force two-norm initial, final = 12.7331 3.28368e-09 Force max component initial, final = 11.7647 7.15215e-10 Final line search alpha, max atom move = 1 7.15215e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97689 | 0.97689 | 0.97689 | 0.0 | 74.02 Neigh | 0.17117 | 0.17117 | 0.17117 | 0.0 | 12.97 Comm | 0.05129 | 0.05129 | 0.05129 | 0.0 | 3.89 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.06 Other | | 0.1193 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62517 ave 62517 max 62517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62517 Ave neighs/atom = 538.94 Neighbor list builds = 160 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335462 -1999.5251 -1999.5251 -6103.0089 2977.8516 -3481.41 -17805.468 -1999.5251 0 335500 -1999.5846 -1999.5846 -1307.6517 -724.72447 -1345.0362 -1853.1944 -1999.5846 0 335600 -1999.589 -1999.589 -123.93119 -25.042012 -155.3785 -191.37306 -1999.589 0 335700 -1999.589 -1999.589 -38.684446 -68.057307 -33.357276 -14.638755 -1999.589 0 335800 -1999.589 -1999.589 -8.6212311 -7.1832064 -10.730164 -7.9503226 -1999.589 0 335900 -1999.589 -1999.589 -0.44122531 -0.17444685 -0.35042208 -0.79880699 -1999.589 0 336000 -1999.589 -1999.589 -0.013293397 -0.04591768 -0.038041956 0.044079446 -1999.589 0 336100 -1999.589 -1999.589 -0.00054860847 -0.00084383069 -6.6584861e-05 -0.00073540986 -1999.589 0 336200 -1999.589 -1999.589 -6.5738403e-07 -6.3608462e-07 -5.2263691e-07 -8.1343055e-07 -1999.589 0 336227 -1999.589 -1999.589 8.6090938e-08 4.3310545e-08 1.6283594e-07 5.2126325e-08 -1999.589 0 Loop time of 1.34682 on 1 procs for 765 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.52510827 -1999.58898766 -1999.58898766 Force two-norm initial, final = 13.8949 2.38594e-10 Force max component initial, final = 12.8125 1.17142e-10 Final line search alpha, max atom move = 1 1.17142e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99923 | 0.99923 | 0.99923 | 0.0 | 74.19 Neigh | 0.16966 | 0.16966 | 0.16966 | 0.0 | 12.60 Comm | 0.052819 | 0.052819 | 0.052819 | 0.0 | 3.92 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.06 Other | | 0.1241 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62517 ave 62517 max 62517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62517 Ave neighs/atom = 538.94 Neighbor list builds = 163 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336227 -2000.4319 -2000.4319 -5907.274 3392.7722 -3929.2823 -17185.312 -2000.4319 0 336300 -2000.4918 -2000.4918 495.89683 351.76563 430.47008 705.45478 -2000.4918 0 336400 -2000.4934 -2000.4934 -33.100898 61.888441 -80.443149 -80.747985 -2000.4934 0 336500 -2000.4934 -2000.4934 -10.130392 4.6952887 -18.551797 -16.534669 -2000.4934 0 336600 -2000.4934 -2000.4934 -0.21593562 0.92184432 14.355234 -15.924885 -2000.4934 0 336700 -2000.4934 -2000.4934 -5.2400936 -5.5079456 -3.8169582 -6.3953768 -2000.4934 0 336800 -2000.4934 -2000.4934 0.014160941 0.010738022 -0.0074468299 0.039191631 -2000.4934 0 336821 -2000.4934 -2000.4934 0.087877328 0.084175043 0.10412415 0.075332787 -2000.4934 0 Loop time of 1.11023 on 1 procs for 594 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.43187606 -2000.49344784 -2000.49344784 Force two-norm initial, final = 13.5758 0.000111772 Force max component initial, final = 12.362 7.48837e-05 Final line search alpha, max atom move = 1 7.48837e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76606 | 0.76606 | 0.76606 | 0.0 | 69.00 Neigh | 0.20552 | 0.20552 | 0.20552 | 0.0 | 18.51 Comm | 0.045062 | 0.045062 | 0.045062 | 0.0 | 4.06 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.05 Other | | 0.09285 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 191 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336821 -2001.2095 -2001.2095 -5006.7393 3560.6874 -3993.1259 -14587.779 -2001.2095 0 336900 -2001.2523 -2001.2523 -181.24846 -185.5039 -404.08861 45.84713 -2001.2523 0 337000 -2001.2535 -2001.2535 -57.152275 -125.85574 -6.5019423 -39.099148 -2001.2535 0 337100 -2001.2535 -2001.2535 5.1002698 5.4463491 4.3553796 5.4990809 -2001.2535 0 337200 -2001.2535 -2001.2535 1.3124003 2.2384273 -0.18056613 1.8793399 -2001.2535 0 337300 -2001.2535 -2001.2535 0.32852534 0.50012719 0.59532715 -0.10987832 -2001.2535 0 337400 -2001.2535 -2001.2535 0.024316446 0.026124665 -0.071186269 0.11801094 -2001.2535 0 337500 -2001.2535 -2001.2535 5.64136e-05 0.00014664273 -0.00012961098 0.00015220905 -2001.2535 0 337600 -2001.2535 -2001.2535 -4.5904277e-07 1.8396712e-07 -8.3397518e-07 -7.2712025e-07 -2001.2535 0 337657 -2001.2535 -2001.2535 -7.077931e-09 2.848335e-08 -5.270628e-08 2.9891365e-09 -2001.2535 0 Loop time of 1.43428 on 1 procs for 836 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.20946109 -2001.2535288 -2001.2535288 Force two-norm initial, final = 11.7254 9.7546e-11 Force max component initial, final = 10.4902 3.78959e-11 Final line search alpha, max atom move = 1 3.78959e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0896 | 1.0896 | 1.0896 | 0.0 | 75.97 Neigh | 0.15685 | 0.15685 | 0.15685 | 0.0 | 10.94 Comm | 0.054842 | 0.054842 | 0.054842 | 0.0 | 3.82 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.06 Other | | 0.132 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 148 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337657 -2001.6817 -2001.6817 -2870.5548 3759.466 -3787.2829 -8583.8475 -2001.6817 0 337700 -2001.6967 -2001.6967 -13.708623 -318.36357 -288.38005 565.61775 -2001.6967 0 337800 -2001.6974 -2001.6974 -14.470444 -17.442305 -19.679594 -6.2894327 -2001.6974 0 337900 -2001.6974 -2001.6974 -10.137972 18.094677 -16.439917 -32.068677 -2001.6974 0 338000 -2001.6974 -2001.6974 -5.760453 4.9638836 -8.1380246 -14.107218 -2001.6974 0 338100 -2001.6974 -2001.6974 -0.069142833 -2.1796534 1.4768293 0.49539555 -2001.6974 0 338200 -2001.6974 -2001.6974 -0.73910964 -0.90015871 -1.0162563 -0.30091391 -2001.6974 0 338300 -2001.6974 -2001.6974 0.098720975 0.31195007 -0.436594 0.42080686 -2001.6974 0 338400 -2001.6974 -2001.6974 0.0032389445 0.010811491 -0.012356542 0.011261885 -2001.6974 0 338500 -2001.6974 -2001.6974 0.00037476695 -0.0018335582 0.0024031916 0.00055466745 -2001.6974 0 338501 -2001.6974 -2001.6974 -0.0011271119 0.00087380572 -0.0038881212 -0.00036702021 -2001.6974 0 Loop time of 1.45422 on 1 procs for 844 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.68170794 -2001.69742865 -2001.69742865 Force two-norm initial, final = 7.57495 3.74806e-06 Force max component initial, final = 6.17108 2.79519e-06 Final line search alpha, max atom move = 1 2.79519e-06 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0867 | 1.0867 | 1.0867 | 0.0 | 74.73 Neigh | 0.1792 | 0.1792 | 0.1792 | 0.0 | 12.32 Comm | 0.056262 | 0.056262 | 0.056262 | 0.0 | 3.87 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.06 Other | | 0.1309 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 174 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338501 -2001.6688 -2001.6688 260.10986 3609.4304 -3183.5571 354.45621 -2001.6688 0 338600 -2001.6692 -2001.6692 6.7099433 12.857185 -0.71050751 7.9831522 -2001.6692 0 338700 -2001.6692 -2001.6692 -0.92080934 -0.68221602 -1.6327808 -0.44743124 -2001.6692 0 338800 -2001.6692 -2001.6692 -0.0028111156 -0.0052873034 -0.0054440034 0.0022979599 -2001.6692 0 338808 -2001.6692 -2001.6692 -0.00096716497 -0.00074923716 -0.001155452 -0.00099680575 -2001.6692 0 Loop time of 0.500407 on 1 procs for 307 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.66884575 -2001.66915209 -2001.66915209 Force two-norm initial, final = 3.46996 2.99923e-06 Force max component initial, final = 2.59451 8.30659e-07 Final line search alpha, max atom move = 1 8.30659e-07 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39257 | 0.39257 | 0.39257 | 0.0 | 78.45 Neigh | 0.041938 | 0.041938 | 0.041938 | 0.0 | 8.38 Comm | 0.018833 | 0.018833 | 0.018833 | 0.0 | 3.76 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.06 Other | | 0.0467 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338808 -2001.0899 -2001.0899 4023.365 3151.1646 -2287.3623 11206.293 -2001.0899 0 338900 -2001.1132 -2001.1132 -37.758668 -55.863276 -21.16508 -36.247648 -2001.1132 0 339000 -2001.1135 -2001.1135 -31.010228 -45.308461 -44.830401 -2.891823 -2001.1135 0 339100 -2001.1135 -2001.1135 3.0479403 8.7929051 -1.161628 1.5125439 -2001.1135 0 339200 -2001.1135 -2001.1135 -0.59051482 -2.1075837 -0.043893042 0.3799323 -2001.1135 0 339300 -2001.1135 -2001.1135 -0.41900719 -0.22492436 -0.056182298 -0.97591492 -2001.1135 0 339400 -2001.1135 -2001.1135 -0.10226564 -0.15411958 0.12844177 -0.28111911 -2001.1135 0 339500 -2001.1135 -2001.1135 -0.19370314 -0.46754933 0.089460029 -0.20302011 -2001.1135 0 339600 -2001.1135 -2001.1135 0.044607844 -0.17447875 0.074456677 0.2338456 -2001.1135 0 339700 -2001.1135 -2001.1135 0.011473444 0.018498246 0.0034412441 0.012480841 -2001.1135 0 339800 -2001.1135 -2001.1135 0.0058889632 0.0089059977 0.0033098392 0.0054510526 -2001.1135 0 339900 -2001.1135 -2001.1135 4.0237863e-05 -0.00023522038 0.00032220739 3.3726575e-05 -2001.1135 0 340000 -2001.1135 -2001.1135 -1.1215832e-06 -3.5274244e-07 -1.7220462e-06 -1.2899611e-06 -2001.1135 0 340083 -2001.1135 -2001.1135 -3.2225594e-08 -3.5416941e-08 -2.7937308e-08 -3.3322533e-08 -2001.1135 0 Loop time of 2.18014 on 1 procs for 1275 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.08990959 -2001.11351533 -2001.11351533 Force two-norm initial, final = 8.9717 6.40552e-11 Force max component initial, final = 8.05533 2.54625e-11 Final line search alpha, max atom move = 1 2.54625e-11 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6969 | 1.6969 | 1.6969 | 0.0 | 77.84 Neigh | 0.18853 | 0.18853 | 0.18853 | 0.0 | 8.65 Comm | 0.0828 | 0.0828 | 0.0828 | 0.0 | 3.80 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0013595 | 0.0013595 | 0.0013595 | 0.0 | 0.06 Other | | 0.2103 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 174 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340083 -2000.0346 -2000.0346 7388.1639 2160.8311 -1199.856 21203.517 -2000.0346 0 340100 -2000.104 -2000.104 896.73101 1413.0579 850.5157 426.61941 -2000.104 0 340200 -2000.1148 -2000.1148 259.17803 -297.6175 525.95657 549.19503 -2000.1148 0 340300 -2000.1149 -2000.1149 -14.200344 -22.259764 -20.104569 -0.2366986 -2000.1149 0 340400 -2000.1149 -2000.1149 -0.79173417 4.8913444 -8.0646311 0.7980842 -2000.1149 0 340500 -2000.1149 -2000.1149 -2.9276072 -7.938186 -2.3672876 1.5226519 -2000.1149 0 340600 -2000.1149 -2000.1149 -0.17019619 0.19161584 0.087423969 -0.78962839 -2000.1149 0 340700 -2000.1149 -2000.1149 0.45256636 0.77487068 1.3510449 -0.76821646 -2000.1149 0 340800 -2000.1149 -2000.1149 0.71635755 0.49114794 0.35717765 1.3007471 -2000.1149 0 340900 -2000.1149 -2000.1149 -0.0033829297 0.0052357811 -0.0037991595 -0.011585411 -2000.1149 0 341000 -2000.1149 -2000.1149 -0.0041064825 -0.001821226 0.0012600187 -0.01175824 -2000.1149 0 341100 -2000.1149 -2000.1149 -0.0018429601 -0.0018319743 4.5534417e-05 -0.0037424404 -2000.1149 0 341200 -2000.1149 -2000.1149 -7.7027929e-07 3.1661161e-06 5.5370051e-06 -1.1013959e-05 -2000.1149 0 341300 -2000.1149 -2000.1149 1.0944002e-07 1.4750335e-07 1.4673621e-07 3.4080495e-08 -2000.1149 0 341339 -2000.1149 -2000.1149 1.3304475e-07 1.2601471e-07 9.7924342e-08 1.7519518e-07 -2000.1149 0 Loop time of 2.0686 on 1 procs for 1256 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.03458752 -2000.11490184 -2000.11490184 Force two-norm initial, final = 16.2289 1.73974e-10 Force max component initial, final = 15.2444 1.25948e-10 Final line search alpha, max atom move = 1 1.25948e-10 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6348 | 1.6348 | 1.6348 | 0.0 | 79.03 Neigh | 0.15823 | 0.15823 | 0.15823 | 0.0 | 7.65 Comm | 0.076862 | 0.076862 | 0.076862 | 0.0 | 3.72 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.01 Modify | 0.0013313 | 0.0013313 | 0.0013313 | 0.0 | 0.06 Other | | 0.1971 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 150 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341339 -1998.7088 -1998.7088 9762.5456 1104.3713 -298.3999 28481.665 -1998.7088 0 341400 -1998.842 -1998.842 339.58453 101.01923 828.83064 88.903702 -1998.842 0 341500 -1998.8451 -1998.8451 -31.63608 -41.734724 -58.549448 5.3759325 -1998.8451 0 341600 -1998.8452 -1998.8452 4.6108764 3.3902902 1.3913818 9.0509571 -1998.8452 0 341700 -1998.8452 -1998.8452 3.1546722 2.6315942 2.3201139 4.5123085 -1998.8452 0 341800 -1998.8452 -1998.8452 -1.7518644 -3.7155705 4.3933707 -5.9333934 -1998.8452 0 341900 -1998.8452 -1998.8452 0.0064182328 0.01982793 -0.011461032 0.0108878 -1998.8452 0 342000 -1998.8452 -1998.8452 0.013510973 0.017650817 0.0074668791 0.015415223 -1998.8452 0 342100 -1998.8452 -1998.8452 1.0544559e-06 4.7937323e-06 -2.1298537e-07 -1.4173794e-06 -1998.8452 0 342130 -1998.8452 -1998.8452 -3.4883364e-07 -5.4434292e-07 -3.3243531e-07 -1.697227e-07 -1998.8452 0 Loop time of 1.41831 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 = -1998.70881511 -1998.84518333 -1998.84518333 Force two-norm initial, final = 21.6508 4.79413e-10 Force max component initial, final = 20.4841 3.91717e-10 Final line search alpha, max atom move = 1 3.91717e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0374 | 1.0374 | 1.0374 | 0.0 | 73.14 Neigh | 0.19756 | 0.19756 | 0.19756 | 0.0 | 13.93 Comm | 0.055573 | 0.055573 | 0.055573 | 0.0 | 3.92 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.06 Other | | 0.1268 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 192 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342130 -1997.3155 -1997.3155 10598.074 -104.23553 358.16779 31540.291 -1997.3155 0 342200 -1997.4757 -1997.4757 62.026168 -170.8578 454.11346 -97.177155 -1997.4757 0 342300 -1997.4787 -1997.4787 -290.17233 -370.26161 -107.3374 -392.91797 -1997.4787 0 342400 -1997.4787 -1997.4787 4.5091619 -131.47041 58.372926 86.624972 -1997.4787 0 342500 -1997.4788 -1997.4788 0.067018722 -0.42449712 0.77176564 -0.14621235 -1997.4788 0 342600 -1997.4788 -1997.4788 0.50267891 0.67915646 0.89035425 -0.06147399 -1997.4788 0 342700 -1997.4788 -1997.4788 -0.025733864 -0.091044364 0.051160188 -0.037317417 -1997.4788 0 342800 -1997.4788 -1997.4788 -0.038192675 -0.021997182 0.0067412147 -0.099322058 -1997.4788 0 342900 -1997.4788 -1997.4788 -1.1462228e-05 -1.330391e-05 -1.334423e-05 -7.7385445e-06 -1997.4788 0 342929 -1997.4788 -1997.4788 3.2823468e-05 3.3135675e-05 2.5036631e-05 4.0298098e-05 -1997.4788 0 Loop time of 1.47087 on 1 procs for 799 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.31550714 -1997.4787597 -1997.4787597 Force two-norm initial, final = 23.9572 4.19929e-08 Force max component initial, final = 22.6944 2.89938e-08 Final line search alpha, max atom move = 1 2.89938e-08 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0485 | 1.0485 | 1.0485 | 0.0 | 71.29 Neigh | 0.23414 | 0.23414 | 0.23414 | 0.0 | 15.92 Comm | 0.058434 | 0.058434 | 0.058434 | 0.0 | 3.97 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.06 Other | | 0.1287 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 206 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342929 -1995.9803 -1995.9803 10543.305 -815.46643 674.04298 31771.34 -1995.9803 0 343000 -1996.14 -1996.14 39.785518 -4.970274 33.143812 91.183015 -1996.14 0 343100 -1996.1424 -1996.1424 20.078208 33.754322 44.794422 -18.31412 -1996.1424 0 343200 -1996.1425 -1996.1425 11.642542 10.158517 17.191064 7.5780455 -1996.1425 0 343300 -1996.1425 -1996.1425 26.461128 24.020747 23.196413 32.166224 -1996.1425 0 343400 -1996.1425 -1996.1425 -1.1516976 3.4106948 3.426593 -10.292381 -1996.1425 0 343500 -1996.1425 -1996.1425 0.15702823 -1.5809353 5.3933177 -3.3412977 -1996.1425 0 343600 -1996.1425 -1996.1425 -0.0013021566 0.054812288 0.016737388 -0.075456145 -1996.1425 0 343700 -1996.1425 -1996.1425 -1.4481694e-05 -1.8359403e-05 -1.2392652e-05 -1.2693027e-05 -1996.1425 0 343798 -1996.1425 -1996.1425 1.1412642e-08 6.7603844e-08 -2.5817882e-08 -7.5480354e-09 -1996.1425 0 Loop time of 1.53438 on 1 procs for 869 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.98026238 -1996.14248127 -1996.14248127 Force two-norm initial, final = 24.118 9.44429e-11 Force max component initial, final = 22.8723 4.86996e-11 Final line search alpha, max atom move = 1 4.86996e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1134 | 1.1134 | 1.1134 | 0.0 | 72.56 Neigh | 0.22463 | 0.22463 | 0.22463 | 0.0 | 14.64 Comm | 0.060519 | 0.060519 | 0.060519 | 0.0 | 3.94 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.06 Other | | 0.1348 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 210 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343798 -1994.7695 -1994.7695 9775.9023 -1346.6895 797.79655 29876.6 -1994.7695 0 343800 -1994.7805 -1994.7805 1497.8186 5346.4979 4914.6859 -5767.7279 -1994.7805 0 343900 -1994.9106 -1994.9106 -67.389094 -115.41393 67.55509 -154.30844 -1994.9106 0 344000 -1994.9114 -1994.9114 35.937342 64.65514 16.18469 26.972194 -1994.9114 0 344100 -1994.9114 -1994.9114 -4.4914585 -5.8059739 -4.824941 -2.8434607 -1994.9114 0 344200 -1994.9114 -1994.9114 1.1289081 3.2975045 -2.495239 2.584459 -1994.9114 0 344300 -1994.9114 -1994.9114 0.12504593 0.41442119 -0.25355356 0.21427016 -1994.9114 0 344385 -1994.9114 -1994.9114 -0.084989478 -0.30917566 -0.093751213 0.14795844 -1994.9114 0 Loop time of 1.06269 on 1 procs for 587 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.76949065 -1994.91143477 -1994.91143477 Force two-norm initial, final = 22.6756 0.000455889 Force max component initial, final = 21.5197 0.00022283 Final line search alpha, max atom move = 1 0.00022283 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74738 | 0.74738 | 0.74738 | 0.0 | 70.33 Neigh | 0.17874 | 0.17874 | 0.17874 | 0.0 | 16.82 Comm | 0.043111 | 0.043111 | 0.043111 | 0.0 | 4.06 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.06 Other | | 0.09273 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 170 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344385 -1993.7128 -1993.7128 8736.8363 -1571.188 842.00349 26939.694 -1993.7128 0 344400 -1993.8106 -1993.8106 -1072.8104 215.89394 -1360.0682 -2074.2568 -1993.8106 0 344500 -1993.8268 -1993.8268 -142.46833 76.931307 -221.84756 -282.48874 -1993.8268 0 344600 -1993.827 -1993.827 8.3120421 -15.800467 46.407735 -5.671142 -1993.827 0 344700 -1993.8271 -1993.8271 -5.1198283 -6.1705524 -2.4689474 -6.719985 -1993.8271 0 344800 -1993.8271 -1993.8271 -0.53337368 -0.25911992 -0.14287984 -1.1981213 -1993.8271 0 344900 -1993.8271 -1993.8271 0.29343375 0.45424799 0.041942866 0.38411038 -1993.8271 0 345000 -1993.8271 -1993.8271 -0.0066234943 0.002191486 -0.022323409 0.0002614402 -1993.8271 0 345100 -1993.8271 -1993.8271 -0.00027504904 0.00072445135 -0.0022684597 0.00071886126 -1993.8271 0 345200 -1993.8271 -1993.8271 -7.3951851e-08 2.5594883e-07 -6.5687794e-07 1.7907356e-07 -1993.8271 0 345297 -1993.8271 -1993.8271 -4.2802309e-08 2.948419e-08 -1.7525119e-08 -1.40366e-07 -1993.8271 0 Loop time of 1.62939 on 1 procs for 912 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.71282047 -1993.82706776 -1993.82706776 Force two-norm initial, final = 20.4346 1.07424e-10 Force max component initial, final = 19.4143 1.01154e-10 Final line search alpha, max atom move = 1 1.01154e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1663 | 1.1663 | 1.1663 | 0.0 | 71.58 Neigh | 0.25248 | 0.25248 | 0.25248 | 0.0 | 15.50 Comm | 0.065248 | 0.065248 | 0.065248 | 0.0 | 4.00 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.06 Other | | 0.1441 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 239 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345297 -1992.819 -1992.819 7278.4654 -1811.0792 660.01363 22986.462 -1992.819 0 345300 -1992.8352 -1992.8352 9138.9946 2198.1894 -131.75001 25350.545 -1992.8352 0 345400 -1992.9032 -1992.9032 -28.743892 306.89052 89.623666 -482.74586 -1992.9032 0 345500 -1992.9035 -1992.9035 -4.664696 -9.9444057 8.7064805 -12.756163 -1992.9035 0 345600 -1992.9035 -1992.9035 0.99281385 2.4873083 2.1900327 -1.6988994 -1992.9035 0 345700 -1992.9035 -1992.9035 -4.5023806 -8.8567944 -3.5634647 -1.0868826 -1992.9035 0 345800 -1992.9035 -1992.9035 -0.60004508 -0.42887664 -0.15404323 -1.2172154 -1992.9035 0 345900 -1992.9035 -1992.9035 0.0092133507 -0.0510313 0.044482098 0.034189254 -1992.9035 0 346000 -1992.9035 -1992.9035 0.00046743763 -3.0199245e-05 0.0007589566 0.00067355553 -1992.9035 0 346100 -1992.9035 -1992.9035 -9.6541588e-07 -5.3322729e-07 -1.7958879e-07 -2.1834316e-06 -1992.9035 0 346146 -1992.9035 -1992.9035 1.2531799e-07 3.279046e-07 1.2434557e-07 -7.6296211e-08 -1992.9035 0 Loop time of 1.44444 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 = -1992.81899479 -1992.90353042 -1992.90353042 Force two-norm initial, final = 17.4585 2.62835e-10 Force max component initial, final = 16.5732 2.36529e-10 Final line search alpha, max atom move = 1 2.36529e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0719 | 1.0719 | 1.0719 | 0.0 | 74.21 Neigh | 0.18325 | 0.18325 | 0.18325 | 0.0 | 12.69 Comm | 0.056652 | 0.056652 | 0.056652 | 0.0 | 3.92 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.06 Other | | 0.1316 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 177 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 : 346146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346146 -1992.0834 -1992.0834 5996.0063 -1648.3339 605.42962 19030.923 -1992.0834 0 346200 -1992.1405 -1992.1405 -19.106311 -320.69328 122.46187 140.91248 -1992.1405 0 346300 -1992.1421 -1992.1421 17.602841 9.8487451 24.263785 18.695993 -1992.1421 0 346400 -1992.1421 -1992.1421 77.21294 69.462788 93.066518 69.109514 -1992.1421 0 346500 -1992.1421 -1992.1421 26.744322 24.216408 34.67567 21.340888 -1992.1421 0 346600 -1992.1421 -1992.1421 3.1419626 3.4683524 4.1681481 1.7893873 -1992.1421 0 346700 -1992.1421 -1992.1421 -0.41021467 0.21603123 -0.89200733 -0.5546679 -1992.1421 0 346800 -1992.1421 -1992.1421 -0.0096607584 -0.093081326 0.040494751 0.0236043 -1992.1421 0 346900 -1992.1421 -1992.1421 0.027407951 -0.019975579 0.0160467 0.086152733 -1992.1421 0 347000 -1992.1421 -1992.1421 2.5533696e-05 -0.0010645181 -5.4923649e-05 0.0011960429 -1992.1421 0 347100 -1992.1421 -1992.1421 -8.5217483e-07 -1.0271895e-05 1.0277572e-06 6.6876129e-06 -1992.1421 0 347200 -1992.1421 -1992.1421 5.6216661e-08 -4.9251365e-08 2.8776218e-07 -6.9860831e-08 -1992.1421 0 347273 -1992.1421 -1992.1421 1.8559565e-08 1.2198608e-07 7.4994121e-08 -1.4130151e-07 -1992.1421 0 Loop time of 1.85175 on 1 procs for 1127 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.08339253 -1992.14207559 -1992.14207559 Force two-norm initial, final = 14.4595 1.61451e-10 Force max component initial, final = 13.7269 1.0192e-10 Final line search alpha, max atom move = 1 1.0192e-10 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4315 | 1.4315 | 1.4315 | 0.0 | 77.30 Neigh | 0.17023 | 0.17023 | 0.17023 | 0.0 | 9.19 Comm | 0.071174 | 0.071174 | 0.071174 | 0.0 | 3.84 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.06 Other | | 0.1775 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 160 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347273 -1991.5024 -1991.5024 4799.8135 -1325.5607 546.8131 15178.188 -1991.5024 0 347300 -1991.5364 -1991.5364 459.86248 -24.311621 1037.5042 366.39482 -1991.5364 0 347400 -1991.5398 -1991.5398 39.210612 32.76462 19.590108 65.277108 -1991.5398 0 347500 -1991.5399 -1991.5399 -0.6176181 -4.2446332 0.896493 1.4952859 -1991.5399 0 347600 -1991.5399 -1991.5399 3.5397172 44.277655 -7.6982955 -25.960208 -1991.5399 0 347700 -1991.5399 -1991.5399 3.1673224 -0.76809711 6.7055129 3.5645515 -1991.5399 0 347800 -1991.5399 -1991.5399 -0.24064703 -0.82631625 0.75142795 -0.64705277 -1991.5399 0 347900 -1991.5399 -1991.5399 0.024443616 0.015414995 0.032342094 0.025573759 -1991.5399 0 348000 -1991.5399 -1991.5399 -3.5150562e-06 0.00014673231 -0.00013163962 -2.5637868e-05 -1991.5399 0 348100 -1991.5399 -1991.5399 1.4308801e-06 4.2763635e-07 -1.2948328e-06 5.1598367e-06 -1991.5399 0 348180 -1991.5399 -1991.5399 3.2063052e-08 4.6530822e-08 3.5386992e-09 4.6119635e-08 -1991.5399 0 Loop time of 1.52584 on 1 procs for 907 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.50235463 -1991.53987285 -1991.53987285 Force two-norm initial, final = 11.5247 9.16759e-11 Force max component initial, final = 10.9518 3.35846e-11 Final line search alpha, max atom move = 1 3.35846e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1409 | 1.1409 | 1.1409 | 0.0 | 74.77 Neigh | 0.18512 | 0.18512 | 0.18512 | 0.0 | 12.13 Comm | 0.059606 | 0.059606 | 0.059606 | 0.0 | 3.91 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.06 Other | | 0.1391 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 180 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348180 -1991.071 -1991.071 3509.647 -1085.9252 364.63627 11250.23 -1991.071 0 348200 -1991.0895 -1991.0895 -382.91614 1251.4609 -243.5041 -2156.7052 -1991.0895 0 348300 -1991.0919 -1991.0919 -147.98222 -310.50742 1.9647586 -135.404 -1991.0919 0 348400 -1991.0919 -1991.0919 -4.9035798 -8.7916883 2.1652512 -8.0843022 -1991.0919 0 348500 -1991.0919 -1991.0919 -10.132233 -10.450289 -14.53655 -5.4098591 -1991.0919 0 348600 -1991.0919 -1991.0919 4.3244077 0.77535507 5.5715766 6.6262913 -1991.0919 0 348700 -1991.0919 -1991.0919 -0.33776693 -0.86897325 0.17809302 -0.32242057 -1991.0919 0 348800 -1991.0919 -1991.0919 -0.00029404257 0.020128364 -0.012272507 -0.0087379854 -1991.0919 0 348900 -1991.0919 -1991.0919 0.0020622844 -0.0082582961 0.013785187 0.00065996272 -1991.0919 0 349000 -1991.0919 -1991.0919 -1.0101544e-06 3.974143e-06 -6.6107254e-06 -3.9388075e-07 -1991.0919 0 349042 -1991.0919 -1991.0919 -3.5539228e-08 -3.6281229e-08 3.5580285e-08 -1.0591674e-07 -1991.0919 0 Loop time of 1.51533 on 1 procs for 862 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.07099877 -1991.09194805 -1991.09194805 Force two-norm initial, final = 8.54647 3.22552e-10 Force max component initial, final = 8.11987 7.92146e-11 Final line search alpha, max atom move = 1 7.92146e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1456 | 1.1456 | 1.1456 | 0.0 | 75.60 Neigh | 0.16682 | 0.16682 | 0.16682 | 0.0 | 11.01 Comm | 0.058261 | 0.058261 | 0.058261 | 0.0 | 3.84 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.02 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.06 Other | | 0.1435 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 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 : 349042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349042 -1990.7837 -1990.7837 2292.0743 -821.97708 221.00697 7477.1929 -1990.7837 0 349100 -1990.7928 -1990.7928 -530.16748 228.98915 -1088.6503 -730.84132 -1990.7928 0 349200 -1990.7931 -1990.7931 -17.195757 -14.375504 -31.295781 -5.9159876 -1990.7931 0 349300 -1990.7931 -1990.7931 -0.10458385 -4.4475535 6.2197984 -2.0859965 -1990.7931 0 349400 -1990.7931 -1990.7931 0.89608481 5.1968784 -4.6227605 2.1141365 -1990.7931 0 349500 -1990.7931 -1990.7931 -0.25250418 -0.13040328 -0.63677596 0.0096667047 -1990.7931 0 349600 -1990.7931 -1990.7931 -0.0087984446 0.0058443895 -0.053254013 0.02101429 -1990.7931 0 349700 -1990.7931 -1990.7931 -0.0050629412 -0.0032958446 -0.010728234 -0.0011647455 -1990.7931 0 349800 -1990.7931 -1990.7931 1.2843383e-06 -8.3771419e-06 8.4534603e-06 3.7766964e-06 -1990.7931 0 349820 -1990.7931 -1990.7931 -5.3264439e-09 2.6026715e-07 7.2052156e-08 -3.4829864e-07 -1990.7931 0 Loop time of 1.3104 on 1 procs for 778 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.78373717 -1990.79310826 -1990.79310826 Force two-norm initial, final = 5.68444 3.56706e-10 Force max component initial, final = 5.39784 2.51439e-10 Final line search alpha, max atom move = 1 2.51439e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0033 | 1.0033 | 1.0033 | 0.0 | 76.56 Neigh | 0.13268 | 0.13268 | 0.13268 | 0.0 | 10.13 Comm | 0.050199 | 0.050199 | 0.050199 | 0.0 | 3.83 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.06 Other | | 0.1232 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 128 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349820 -1990.6374 -1990.6374 1366.4213 -154.6091 277.1327 3976.7403 -1990.6374 0 349900 -1990.6399 -1990.6399 23.959306 -20.160215 41.467714 50.570418 -1990.6399 0 350000 -1990.6399 -1990.6399 -6.6862563 -21.052356 -1.7056565 2.699244 -1990.6399 0 350100 -1990.6399 -1990.6399 0.27861288 0.0020757818 0.21210298 0.62165988 -1990.6399 0 350200 -1990.6399 -1990.6399 0.53843565 0.83694081 0.44079175 0.33757439 -1990.6399 0 350300 -1990.6399 -1990.6399 0.00072682143 0.00031730266 0.0011149342 0.00074822748 -1990.6399 0 350400 -1990.6399 -1990.6399 1.9026835e-05 1.3100638e-05 1.604569e-05 2.7934176e-05 -1990.6399 0 350500 -1990.6399 -1990.6399 -7.7754875e-07 6.3032909e-07 -1.6081331e-06 -1.3548422e-06 -1990.6399 0 350600 -1990.6399 -1990.6399 -1.1893782e-07 -4.5090953e-07 -1.7708915e-07 2.7118523e-07 -1990.6399 0 350601 -1990.6399 -1990.6399 -3.0495569e-08 -1.235635e-07 2.0317708e-07 -1.7110029e-07 -1990.6399 0 Loop time of 1.2908 on 1 procs for 781 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.63735009 -1990.63992298 -1990.63992298 Force two-norm initial, final = 3.00511 2.66404e-10 Force max component initial, final = 2.87125 1.46707e-10 Final line search alpha, max atom move = 1 1.46707e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0065 | 1.0065 | 1.0065 | 0.0 | 77.98 Neigh | 0.111 | 0.111 | 0.111 | 0.0 | 8.60 Comm | 0.048788 | 0.048788 | 0.048788 | 0.0 | 3.78 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.07 Other | | 0.1234 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 350601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350601 -1990.6312 -1990.6312 4.4890527 -107.11004 -12.148363 132.72556 -1990.6312 0 350700 -1990.6312 -1990.6312 1.209481 2.7180751 0.60584717 0.30452081 -1990.6312 0 350800 -1990.6312 -1990.6312 -0.35432383 -0.25422856 0.097803139 -0.90654606 -1990.6312 0 350900 -1990.6312 -1990.6312 -0.17481328 -0.39239686 -0.1285922 -0.0034507834 -1990.6312 0 351000 -1990.6312 -1990.6312 -0.030286138 -0.064804897 -0.0364013 0.010347784 -1990.6312 0 351100 -1990.6312 -1990.6312 0.000494461 -0.0014371474 0.0029327884 -1.2257965e-05 -1990.6312 0 351200 -1990.6312 -1990.6312 3.8200858e-06 -7.7016761e-06 -3.7603316e-05 5.676525e-05 -1990.6312 0 351268 -1990.6312 -1990.6312 -2.7114441e-05 -3.7291231e-05 -3.0763039e-05 -1.3289053e-05 -1990.6312 0 Loop time of 1.03255 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 = -1990.63121056 -1990.63121778 -1990.63121778 Force two-norm initial, final = 0.133405 4.02154e-08 Force max component initial, final = 0.0958374 2.6927e-08 Final line search alpha, max atom move = 1 2.6927e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87588 | 0.87588 | 0.87588 | 0.0 | 84.83 Neigh | 0.0095077 | 0.0095077 | 0.0095077 | 0.0 | 0.92 Comm | 0.036776 | 0.036776 | 0.036776 | 0.0 | 3.56 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.07 Other | | 0.1095 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62474 ave 62474 max 62474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62474 Ave neighs/atom = 538.569 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 : 351268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351268 -1990.7642 -1990.7642 -988.44812 353.7811 -107.14735 -3211.9781 -1990.7642 0 351300 -1990.7659 -1990.7659 40.108546 -11.877388 -73.425168 205.62819 -1990.7659 0 351400 -1990.766 -1990.766 13.850485 2.123865 25.608853 13.818737 -1990.766 0 351500 -1990.766 -1990.766 -1.5422082 -2.3780887 -2.7498331 0.50129722 -1990.766 0 351600 -1990.766 -1990.766 0.23130852 -0.054695154 0.91540663 -0.16678592 -1990.766 0 351700 -1990.766 -1990.766 -0.0041791596 -0.020421301 -0.0079994964 0.015883319 -1990.766 0 351800 -1990.766 -1990.766 0.00016373116 0.00041877 -0.00088533101 0.0009577545 -1990.766 0 351900 -1990.766 -1990.766 0.00026069245 0.00018391283 0.00041307438 0.00018509015 -1990.766 0 352000 -1990.766 -1990.766 8.4519257e-08 -7.7114807e-06 8.3973792e-06 -4.3234079e-07 -1990.766 0 352010 -1990.766 -1990.766 -8.1825889e-07 -8.389634e-07 -8.7671987e-07 -7.3909342e-07 -1990.766 0 Loop time of 1.2425 on 1 procs for 742 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.7641712 -1990.76600567 -1990.76600567 Force two-norm initial, final = 2.44272 1.46352e-09 Force max component initial, final = 2.31928 6.33018e-10 Final line search alpha, max atom move = 1 6.33018e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95268 | 0.95268 | 0.95268 | 0.0 | 76.67 Neigh | 0.12319 | 0.12319 | 0.12319 | 0.0 | 9.91 Comm | 0.047859 | 0.047859 | 0.047859 | 0.0 | 3.85 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.06 Other | | 0.1178 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62474 ave 62474 max 62474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62474 Ave neighs/atom = 538.569 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 : 352010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352010 -1991.0378 -1991.0378 -1981.9133 781.47577 -142.37621 -6584.8393 -1991.0378 0 352100 -1991.0456 -1991.0456 -195.68264 -190.79379 -375.38253 -20.871592 -1991.0456 0 352200 -1991.0457 -1991.0457 1.8852186 -0.72300712 -35.624542 42.003205 -1991.0457 0 352300 -1991.0457 -1991.0457 3.2713411 0.38180825 2.9696865 6.4625286 -1991.0457 0 352400 -1991.0457 -1991.0457 0.32267938 4.7503058 -1.5481148 -2.2341528 -1991.0457 0 352500 -1991.0457 -1991.0457 0.94883879 0.72660663 0.65793802 1.4619717 -1991.0457 0 352600 -1991.0457 -1991.0457 -0.24710779 -0.10729115 -0.21282671 -0.42120551 -1991.0457 0 352700 -1991.0457 -1991.0457 0.0029226381 -0.010785624 -0.18586893 0.20542247 -1991.0457 0 352800 -1991.0457 -1991.0457 -0.035869632 -0.03046145 -0.024536149 -0.052611297 -1991.0457 0 352900 -1991.0457 -1991.0457 -1.7806719e-05 5.8308458e-05 3.7407629e-05 -0.00014913625 -1991.0457 0 353000 -1991.0457 -1991.0457 -1.9964423e-05 -4.0714137e-05 -6.4892619e-05 4.5713488e-05 -1991.0457 0 353100 -1991.0457 -1991.0457 -2.5951631e-05 -2.2990357e-05 -3.1394491e-05 -2.3470046e-05 -1991.0457 0 353185 -1991.0457 -1991.0457 8.897268e-08 7.498987e-08 1.1867379e-07 7.325438e-08 -1991.0457 0 Loop time of 1.9946 on 1 procs for 1175 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.03782073 -1991.04565698 -1991.04565698 Force two-norm initial, final = 5.01001 1.54297e-10 Force max component initial, final = 4.75442 8.56752e-11 Final line search alpha, max atom move = 1 8.56752e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5202 | 1.5202 | 1.5202 | 0.0 | 76.22 Neigh | 0.205 | 0.205 | 0.205 | 0.0 | 10.28 Comm | 0.077201 | 0.077201 | 0.077201 | 0.0 | 3.87 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.01 Modify | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.06 Other | | 0.1906 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62429 ave 62429 max 62429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62429 Ave neighs/atom = 538.181 Neighbor list builds = 196 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353185 -1991.4554 -1991.4554 -3139.96 849.64914 -330.69633 -9938.8327 -1991.4554 0 353200 -1991.4705 -1991.4705 2207.2925 2971.2866 912.29359 2738.2972 -1991.4705 0 353300 -1991.4734 -1991.4734 38.297898 17.869513 60.126315 36.897866 -1991.4734 0 353400 -1991.4735 -1991.4735 10.003998 13.145737 7.8200832 9.0461742 -1991.4735 0 353500 -1991.4735 -1991.4735 2.6494831 1.4276499 -7.4890623 14.009862 -1991.4735 0 353600 -1991.4735 -1991.4735 1.0139099 -1.7869793 2.2180661 2.6106429 -1991.4735 0 353700 -1991.4735 -1991.4735 -0.061471268 0.80734663 -0.46967359 -0.52208685 -1991.4735 0 353800 -1991.4735 -1991.4735 0.0012841602 0.021916133 -0.082564371 0.064500718 -1991.4735 0 353900 -1991.4735 -1991.4735 -0.0029548702 -0.0027017036 -0.017167557 0.01100465 -1991.4735 0 354000 -1991.4735 -1991.4735 1.9325456e-07 -8.4391387e-07 -7.3388321e-07 2.1575608e-06 -1991.4735 0 354034 -1991.4735 -1991.4735 1.8369472e-06 3.3126654e-07 2.8334001e-06 2.3461748e-06 -1991.4735 0 Loop time of 1.48538 on 1 procs for 849 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.45535992 -1991.47350277 -1991.47350277 Force two-norm initial, final = 7.54008 2.67214e-09 Force max component initial, final = 7.17514 2.04513e-09 Final line search alpha, max atom move = 1 2.04513e-09 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0962 | 1.0962 | 1.0962 | 0.0 | 73.80 Neigh | 0.1918 | 0.1918 | 0.1918 | 0.0 | 12.91 Comm | 0.058615 | 0.058615 | 0.058615 | 0.0 | 3.95 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.06 Other | | 0.1376 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62453 ave 62453 max 62453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62453 Ave neighs/atom = 538.388 Neighbor list builds = 176 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354034 -1992.0219 -1992.0219 -4176.0983 1119.9425 -476.59018 -13171.647 -1992.0219 0 354100 -1992.0532 -1992.0532 -248.40313 -413.29025 -92.939125 -238.98001 -1992.0532 0 354200 -1992.0544 -1992.0544 15.502605 83.832171 139.99905 -177.32341 -1992.0544 0 354300 -1992.0544 -1992.0544 -5.243189 9.58653 -10.451769 -14.864328 -1992.0544 0 354351 -1992.0544 -1992.0544 -1.7606537 -1.3449756 -3.023462 -0.91352355 -1992.0544 0 Loop time of 0.655503 on 1 procs for 317 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.0218711 -1992.0544152 -1992.0544152 Force two-norm initial, final = 9.99571 0.00257583 Force max component initial, final = 9.50704 0.00218173 Final line search alpha, max atom move = 1 0.00218173 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40941 | 0.40941 | 0.40941 | 0.0 | 62.46 Neigh | 0.16514 | 0.16514 | 0.16514 | 0.0 | 25.19 Comm | 0.02831 | 0.02831 | 0.02831 | 0.0 | 4.32 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.05 Other | | 0.05222 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 Neighbor list builds = 153 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354351 -1992.7422 -1992.7422 -5177.6545 1290.9522 -523.09669 -16300.819 -1992.7422 0 354400 -1992.7911 -1992.7911 1206.8325 -14.26197 722.39741 2912.3621 -1992.7911 0 354500 -1992.7931 -1992.7931 -197.90662 -130.91753 -34.907851 -427.89448 -1992.7931 0 354600 -1992.7932 -1992.7932 6.7083729 19.988959 1.3972296 -1.2610696 -1992.7932 0 354700 -1992.7932 -1992.7932 -0.59687306 -1.187744 0.16130994 -0.76418509 -1992.7932 0 354800 -1992.7932 -1992.7932 -0.028625663 1.2749573 -0.42692612 -0.9339082 -1992.7932 0 354900 -1992.7932 -1992.7932 0.077468337 0.32809094 -0.50393983 0.4082539 -1992.7932 0 355000 -1992.7932 -1992.7932 0.18397309 -0.037336961 0.73610511 -0.14684886 -1992.7932 0 355100 -1992.7932 -1992.7932 0.22014211 0.24750528 0.13274343 0.28017762 -1992.7932 0 355200 -1992.7932 -1992.7932 0.0059799035 0.0087256612 0.013070039 -0.0038559892 -1992.7932 0 355225 -1992.7932 -1992.7932 7.4666089e-05 0.0022444488 -0.0019275268 -9.2923754e-05 -1992.7932 0 Loop time of 1.46228 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 = -1992.74224261 -1992.79318148 -1992.79318148 Force two-norm initial, final = 12.3675 2.7964e-06 Force max component initial, final = 11.7624 1.61894e-06 Final line search alpha, max atom move = 1 1.61894e-06 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0972 | 1.0972 | 1.0972 | 0.0 | 75.03 Neigh | 0.17317 | 0.17317 | 0.17317 | 0.0 | 11.84 Comm | 0.056923 | 0.056923 | 0.056923 | 0.0 | 3.89 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.06 Other | | 0.1338 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 168 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355225 -1993.6206 -1993.6206 -6216.9514 1327.2728 -670.2206 -19307.906 -1993.6206 0 355300 -1993.6919 -1993.6919 17.67622 24.740463 70.670753 -42.382554 -1993.6919 0 355400 -1993.6936 -1993.6936 -13.266102 -16.319721 -16.662753 -6.8158318 -1993.6936 0 355500 -1993.6936 -1993.6936 -7.0460648 -18.63375 0.34478418 -2.8492292 -1993.6936 0 355600 -1993.6936 -1993.6936 0.37089078 0.097653614 -1.7165049 2.7315237 -1993.6936 0 355700 -1993.6936 -1993.6936 -2.6425874 -10.625065 -0.11090967 2.8082123 -1993.6936 0 355800 -1993.6936 -1993.6936 -0.49040494 -0.16919948 -0.12170639 -1.1803089 -1993.6936 0 355900 -1993.6936 -1993.6936 -0.25412548 0.1666341 -0.68048831 -0.24852224 -1993.6936 0 356000 -1993.6936 -1993.6936 -0.00017744923 0.00018834527 -4.3448711e-05 -0.00067724424 -1993.6936 0 356100 -1993.6936 -1993.6936 -1.9172718e-07 9.6577762e-07 -2.8955353e-06 1.3545761e-06 -1993.6936 0 356200 -1993.6936 -1993.6936 -1.3294335e-07 -2.8983199e-07 2.0098693e-08 -1.2909677e-07 -1993.6936 0 356283 -1993.6936 -1993.6936 -2.3293618e-07 -9.3255224e-08 1.2914122e-07 -7.3469454e-07 -1993.6936 0 Loop time of 1.81501 on 1 procs for 1058 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.62064301 -1993.69362203 -1993.69362203 Force two-norm initial, final = 14.6447 5.45805e-10 Force max component initial, final = 13.9274 5.29964e-10 Final line search alpha, max atom move = 1 5.29964e-10 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3425 | 1.3425 | 1.3425 | 0.0 | 73.96 Neigh | 0.23437 | 0.23437 | 0.23437 | 0.0 | 12.91 Comm | 0.07168 | 0.07168 | 0.07168 | 0.0 | 3.95 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.06 Other | | 0.1651 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 222 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356283 -1994.6583 -1994.6583 -7181.4379 1264.6752 -777.9792 -22031.01 -1994.6583 0 356300 -1994.7406 -1994.7406 -2037.5978 -3284.7007 553.66932 -3381.762 -1994.7406 0 356400 -1994.7552 -1994.7552 -50.239826 -302.1854 -72.744052 224.20998 -1994.7552 0 356500 -1994.7555 -1994.7555 0.0053023504 -3.0230373 -2.916395 5.9553394 -1994.7555 0 356600 -1994.7555 -1994.7555 -1.061526 -13.228143 5.1342626 4.9093027 -1994.7555 0 356700 -1994.7555 -1994.7555 0.29697246 -0.94968389 1.3586616 0.48193968 -1994.7555 0 356800 -1994.7555 -1994.7555 -0.075592399 -0.026883247 -0.073809225 -0.12608472 -1994.7555 0 356900 -1994.7555 -1994.7555 -0.084935075 0.00056439954 -0.065136822 -0.1902328 -1994.7555 0 357000 -1994.7555 -1994.7555 -0.0074649243 -0.0067052162 -0.0076865134 -0.0080030433 -1994.7555 0 357100 -1994.7555 -1994.7555 -3.4682774e-05 -2.327021e-05 -2.0230234e-05 -6.0547879e-05 -1994.7555 0 357167 -1994.7555 -1994.7555 1.9792395e-08 6.7825052e-08 -9.2859842e-08 8.4411975e-08 -1994.7555 0 Loop time of 1.56419 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.65829167 -1994.75549483 -1994.75549483 Force two-norm initial, final = 16.7085 4.28691e-10 Force max component initial, final = 15.8852 1.13404e-10 Final line search alpha, max atom move = 1 1.13404e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1284 | 1.1284 | 1.1284 | 0.0 | 72.14 Neigh | 0.23139 | 0.23139 | 0.23139 | 0.0 | 14.79 Comm | 0.062734 | 0.062734 | 0.062734 | 0.0 | 4.01 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.06 Other | | 0.1405 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 218 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357167 -1995.8446 -1995.8446 -8113.9527 1056.4239 -690.4253 -24707.857 -1995.8446 0 357200 -1995.9586 -1995.9586 -232.12647 950.11963 -657.81727 -988.68178 -1995.9586 0 357300 -1995.9663 -1995.9663 -140.73872 -231.91981 -39.811247 -150.48511 -1995.9663 0 357400 -1995.9665 -1995.9665 -5.1275122 -6.1548113 -9.8556578 0.62793234 -1995.9665 0 357500 -1995.9665 -1995.9665 -40.528775 -47.963905 -52.289334 -21.333087 -1995.9665 0 357600 -1995.9665 -1995.9665 0.10966837 1.4286812 1.2619693 -2.3616454 -1995.9665 0 357700 -1995.9665 -1995.9665 -0.28625689 -0.26678516 -0.32624089 -0.26574463 -1995.9665 0 357800 -1995.9665 -1995.9665 -0.14206483 -0.26626042 -0.045187556 -0.11474651 -1995.9665 0 357848 -1995.9665 -1995.9665 -0.038314464 -0.011804065 -0.05639145 -0.046747878 -1995.9665 0 Loop time of 1.22219 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.84463887 -1995.96650912 -1995.96650912 Force two-norm initial, final = 18.7058 8.83523e-05 Force max component initial, final = 17.8071 4.06232e-05 Final line search alpha, max atom move = 1 4.06232e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87736 | 0.87736 | 0.87736 | 0.0 | 71.79 Neigh | 0.18506 | 0.18506 | 0.18506 | 0.0 | 15.14 Comm | 0.049199 | 0.049199 | 0.049199 | 0.0 | 4.03 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.06 Other | | 0.1097 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 180 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357848 -1997.1513 -1997.1513 -8524.2749 718.12541 -563.39229 -25727.558 -1997.1513 0 357900 -1997.2843 -1997.2843 -284.50457 -384.26027 -455.07714 -14.176288 -1997.2843 0 358000 -1997.2898 -1997.2898 -59.128015 112.57116 -154.51851 -135.43669 -1997.2898 0 358100 -1997.2899 -1997.2899 -132.12261 -130.42198 -191.36856 -74.577281 -1997.2899 0 358200 -1997.2899 -1997.2899 -1.0975002 0.87386728 -6.5976508 2.4312829 -1997.2899 0 358300 -1997.2899 -1997.2899 5.6185902 6.3614556 3.0977661 7.3965489 -1997.2899 0 358400 -1997.2899 -1997.2899 0.62860644 0.58361457 0.58619662 0.71600811 -1997.2899 0 358433 -1997.2899 -1997.2899 -0.017318666 -0.016715099 -0.0060201679 -0.029220732 -1997.2899 0 Loop time of 1.15647 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.1512693 -1997.28988028 -1997.28988028 Force two-norm initial, final = 19.5123 6.24232e-05 Force max component initial, final = 18.5325 2.10498e-05 Final line search alpha, max atom move = 1 2.10498e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74994 | 0.74994 | 0.74994 | 0.0 | 64.85 Neigh | 0.26229 | 0.26229 | 0.26229 | 0.0 | 22.68 Comm | 0.048994 | 0.048994 | 0.048994 | 0.0 | 4.24 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.05 Other | | 0.09449 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 248 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358433 -1998.5121 -1998.5121 -8644.1222 183.98131 -292.19017 -25824.158 -1998.5121 0 358500 -1998.6526 -1998.6526 1156.3093 -52.072215 2109.7307 1411.2695 -1998.6526 0 358600 -1998.6546 -1998.6546 -95.775273 -370.92949 282.40576 -198.80208 -1998.6546 0 358700 -1998.6547 -1998.6547 3.1085851 3.3874344 5.0402985 0.89802251 -1998.6547 0 358800 -1998.6547 -1998.6547 -5.0530426 -1.0907554 -7.1309201 -6.9374521 -1998.6547 0 358900 -1998.6547 -1998.6547 0.55292122 -0.41968074 0.11280294 1.9656414 -1998.6547 0 359000 -1998.6547 -1998.6547 -0.061467144 -0.092915417 0.095731663 -0.18721768 -1998.6547 0 359100 -1998.6547 -1998.6547 -0.0023360716 -0.0015543102 -0.0071316908 0.001677786 -1998.6547 0 359200 -1998.6547 -1998.6547 -1.0754006e-05 6.3224132e-06 -2.7803374e-05 -1.0781057e-05 -1998.6547 0 359300 -1998.6547 -1998.6547 -2.1474255e-07 -5.8562002e-07 3.7250407e-07 -4.311117e-07 -1998.6547 0 359309 -1998.6547 -1998.6547 3.2815959e-07 1.7508734e-07 5.694828e-07 2.3990864e-07 -1998.6547 0 Loop time of 1.51172 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 = -1998.51209342 -1998.65473637 -1998.65473637 Force two-norm initial, final = 19.5956 4.64056e-10 Force max component initial, final = 18.5923 4.09812e-10 Final line search alpha, max atom move = 1 4.09812e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1236 | 1.1236 | 1.1236 | 0.0 | 74.33 Neigh | 0.18775 | 0.18775 | 0.18775 | 0.0 | 12.42 Comm | 0.059456 | 0.059456 | 0.059456 | 0.0 | 3.93 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.06 Other | | 0.1398 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 184 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359309 -1999.8188 -1999.8188 -8159.0585 -639.98876 115.49051 -23952.677 -1999.8188 0 359400 -1999.942 -1999.942 124.12036 1073.1406 -125.76651 -575.01298 -1999.942 0 359500 -1999.9425 -1999.9425 -61.155793 -35.438748 -25.583035 -122.4456 -1999.9425 0 359600 -1999.9425 -1999.9425 -7.6161981 -9.9223842 -28.48261 15.5564 -1999.9425 0 359700 -1999.9425 -1999.9425 -1.0851607 -0.49603967 -1.0676571 -1.6917855 -1999.9425 0 359800 -1999.9425 -1999.9425 -1.2329104 -1.6827529 -0.94343452 -1.0725438 -1999.9425 0 359900 -1999.9425 -1999.9425 0.059657138 0.26840238 0.032638065 -0.12206903 -1999.9425 0 360000 -1999.9425 -1999.9425 -0.002483358 -0.0041655896 -0.0035649563 0.00028047177 -1999.9425 0 360100 -1999.9425 -1999.9425 -3.8905748e-09 -2.8169754e-06 8.3656412e-07 1.9687396e-06 -1999.9425 0 360200 -1999.9425 -1999.9425 -6.6454398e-08 -1.1100162e-07 -7.2851794e-08 -1.5509777e-08 -1999.9425 0 360220 -1999.9425 -1999.9425 1.1154545e-07 6.8479764e-08 1.8536917e-07 8.0787425e-08 -1999.9425 0 Loop time of 1.5049 on 1 procs for 911 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.81876298 -1999.94248985 -1999.94248985 Force two-norm initial, final = 18.1965 1.8974e-10 Force max component initial, final = 17.2359 1.3333e-10 Final line search alpha, max atom move = 1 1.3333e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1192 | 1.1192 | 1.1192 | 0.0 | 74.37 Neigh | 0.18998 | 0.18998 | 0.18998 | 0.0 | 12.62 Comm | 0.059273 | 0.059273 | 0.059273 | 0.0 | 3.94 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.06 Other | | 0.1353 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 186 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360220 -2000.9044 -2000.9044 -6638.3726 -1675.1877 986.29595 -19226.226 -2000.9044 0 360300 -2000.9831 -2000.9831 189.75047 394.02014 -238.12445 413.35573 -2000.9831 0 360400 -2000.9841 -2000.9841 -6.3832795 23.133471 -43.702341 1.4190308 -2000.9841 0 360500 -2000.9842 -2000.9842 -4.3031188 -0.14963583 -12.395629 -0.36409162 -2000.9842 0 360600 -2000.9842 -2000.9842 -0.63997647 0.18629322 0.84808644 -2.9543091 -2000.9842 0 360700 -2000.9842 -2000.9842 0.37250974 0.21965246 1.677186 -0.77930928 -2000.9842 0 360800 -2000.9842 -2000.9842 -0.072845491 -0.692564 0.40761852 0.066409004 -2000.9842 0 360900 -2000.9842 -2000.9842 -0.092296565 -0.069377312 -0.053438092 -0.15407429 -2000.9842 0 361000 -2000.9842 -2000.9842 0.054582673 -0.13056573 -0.099603535 0.39391728 -2000.9842 0 361100 -2000.9842 -2000.9842 0.00067795057 0.0005296743 0.00046550408 0.0010386733 -2000.9842 0 361200 -2000.9842 -2000.9842 5.098981e-07 5.2479902e-06 -1.9149662e-06 -1.8033296e-06 -2000.9842 0 361300 -2000.9842 -2000.9842 -3.725684e-08 1.4260252e-08 -2.6364556e-08 -9.9666217e-08 -2000.9842 0 361351 -2000.9842 -2000.9842 5.9079859e-08 6.8489546e-08 7.1987225e-08 3.6762806e-08 -2000.9842 0 Loop time of 1.91114 on 1 procs for 1131 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.9044209 -2000.98416324 -2000.98416324 Force two-norm initial, final = 14.6863 8.52404e-11 Force max component initial, final = 13.8284 5.17572e-11 Final line search alpha, max atom move = 1 5.17572e-11 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4345 | 1.4345 | 1.4345 | 0.0 | 75.06 Neigh | 0.22272 | 0.22272 | 0.22272 | 0.0 | 11.65 Comm | 0.074912 | 0.074912 | 0.074912 | 0.0 | 3.92 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.06 Other | | 0.1776 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 212 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361351 -2001.5754 -2001.5754 -4053.5111 -2683.793 1981.9501 -11458.69 -2001.5754 0 361400 -2001.6023 -2001.6023 221.36526 302.1076 -182.48634 544.47454 -2001.6023 0 361500 -2001.6032 -2001.6032 14.355552 130.52534 -219.79893 132.34025 -2001.6032 0 361600 -2001.6033 -2001.6033 -4.4646414 8.6070777 -11.339527 -10.661475 -2001.6033 0 361700 -2001.6033 -2001.6033 -1.8445786 -9.3492152 1.4219913 2.393488 -2001.6033 0 361800 -2001.6033 -2001.6033 -0.067867552 -1.4171492 0.46209107 0.75145543 -2001.6033 0 361900 -2001.6033 -2001.6033 0.022155943 0.029433345 0.10278227 -0.065747786 -2001.6033 0 362000 -2001.6033 -2001.6033 0.0019253817 0.0024778074 -0.0050680218 0.0083663594 -2001.6033 0 362100 -2001.6033 -2001.6033 -2.6979586e-06 2.1020271e-05 3.5943159e-05 -6.5057306e-05 -2001.6033 0 362185 -2001.6033 -2001.6033 2.8369906e-07 2.0615349e-07 1.369819e-07 5.0796178e-07 -2001.6033 0 Loop time of 1.41826 on 1 procs for 834 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.57539136 -2001.60326947 -2001.60326947 Force two-norm initial, final = 9.04888 5.73848e-10 Force max component initial, final = 8.23864 3.65236e-10 Final line search alpha, max atom move = 1 3.65236e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0451 | 1.0451 | 1.0451 | 0.0 | 73.69 Neigh | 0.18686 | 0.18686 | 0.18686 | 0.0 | 13.18 Comm | 0.056355 | 0.056355 | 0.056355 | 0.0 | 3.97 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.06 Other | | 0.1289 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 182 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 : 362185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362185 -2001.6987 -2001.6987 -842.00311 -3722.9642 3020.291 -1823.3361 -2001.6987 0 362200 -2001.6995 -2001.6995 -610.80742 -255.21715 -978.80628 -598.39884 -2001.6995 0 362300 -2001.6996 -2001.6996 -11.904764 -4.9352823 -4.0922252 -26.686784 -2001.6996 0 362400 -2001.6996 -2001.6996 0.97791782 -0.37578132 0.17436957 3.1351652 -2001.6996 0 362500 -2001.6996 -2001.6996 0.42046261 0.25688243 -0.37295612 1.3774615 -2001.6996 0 362600 -2001.6996 -2001.6996 0.074648885 0.31504283 -0.18914628 0.09805011 -2001.6996 0 362700 -2001.6996 -2001.6996 0.10924443 0.36426746 -0.16633185 0.12979766 -2001.6996 0 362746 -2001.6996 -2001.6996 0.17547961 0.01625376 0.34680857 0.16337651 -2001.6996 0 Loop time of 0.904328 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.69870489 -2001.69958797 -2001.69958797 Force two-norm initial, final = 3.71238 0.000320961 Force max component initial, final = 2.67621 0.000249262 Final line search alpha, max atom move = 1 0.000249262 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70239 | 0.70239 | 0.70239 | 0.0 | 77.67 Neigh | 0.081077 | 0.081077 | 0.081077 | 0.0 | 8.97 Comm | 0.034535 | 0.034535 | 0.034535 | 0.0 | 3.82 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.06 Other | | 0.08562 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 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 : 362746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362746 -2001.2979 -2001.2979 2664.365 -3986.3647 3966.488 8012.9715 -2001.2979 0 362800 -2001.3103 -2001.3103 1.2692618 -67.07456 137.52118 -66.638837 -2001.3103 0 362900 -2001.3106 -2001.3106 -18.177807 -8.4822922 -13.258389 -32.79274 -2001.3106 0 363000 -2001.3106 -2001.3106 -17.855058 -29.970378 -8.5546627 -15.040133 -2001.3106 0 363100 -2001.3106 -2001.3106 -20.640308 -45.375418 -12.737706 -3.8078002 -2001.3106 0 363200 -2001.3106 -2001.3106 0.1224728 0.2661526 0.065619327 0.035646469 -2001.3106 0 363300 -2001.3106 -2001.3106 0.0039964399 0.0082389838 0.0022723591 0.0014779769 -2001.3106 0 363400 -2001.3106 -2001.3106 4.6582194e-05 4.0216785e-06 9.9240217e-05 3.6484686e-05 -2001.3106 0 363500 -2001.3106 -2001.3106 2.5294849e-07 -4.5256745e-06 1.4449582e-05 -9.1650619e-06 -2001.3106 0 363600 -2001.3106 -2001.3106 -7.1932005e-08 -9.1250401e-08 -1.0026658e-08 -1.1451896e-07 -2001.3106 0 363634 -2001.3106 -2001.3106 1.2509375e-07 6.9922431e-08 2.6491229e-07 4.044652e-08 -2001.3106 0 Loop time of 1.44606 on 1 procs for 888 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.29787856 -2001.31063238 -2001.31063238 Force two-norm initial, final = 7.31656 2.00959e-10 Force max component initial, final = 5.7598 1.90421e-10 Final line search alpha, max atom move = 1 1.90421e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1146 | 1.1146 | 1.1146 | 0.0 | 77.08 Neigh | 0.1384 | 0.1384 | 0.1384 | 0.0 | 9.57 Comm | 0.055659 | 0.055659 | 0.055659 | 0.0 | 3.85 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.06 Other | | 0.1363 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 134 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 : 363634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363634 -2000.5399 -2000.5399 5124.8542 -4265.0726 4458.5839 15181.051 -2000.5399 0 363700 -2000.5819 -2000.5819 132.75956 314.34825 181.68901 -97.758566 -2000.5819 0 363800 -2000.5831 -2000.5831 14.961114 -65.179113 135.87997 -25.817517 -2000.5831 0 363900 -2000.5831 -2000.5831 -0.87739158 -25.669887 7.4137302 15.623982 -2000.5831 0 364000 -2000.5831 -2000.5831 1.3718409 3.0293278 -0.11060994 1.196805 -2000.5831 0 364100 -2000.5831 -2000.5831 0.44788846 0.81847401 0.59796587 -0.072774479 -2000.5831 0 364200 -2000.5831 -2000.5831 0.14215779 -0.10001518 0.40503482 0.12145374 -2000.5831 0 364300 -2000.5831 -2000.5831 0.010783607 -0.058122798 -0.0085032933 0.098976911 -2000.5831 0 364400 -2000.5831 -2000.5831 -0.00028229415 0.0022546006 0.0013699845 -0.0044714675 -2000.5831 0 364500 -2000.5831 -2000.5831 1.1427483e-06 1.2531797e-06 1.1372236e-06 1.0378416e-06 -2000.5831 0 364536 -2000.5831 -2000.5831 7.6530865e-08 2.4574952e-07 -2.1751954e-07 2.0136261e-07 -2000.5831 0 Loop time of 1.60324 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.53991982 -2000.58314216 -2000.58314216 Force two-norm initial, final = 12.3814 2.82444e-10 Force max component initial, final = 10.9137 1.76746e-10 Final line search alpha, max atom move = 1 1.76746e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1619 | 1.1619 | 1.1619 | 0.0 | 72.47 Neigh | 0.2295 | 0.2295 | 0.2295 | 0.0 | 14.31 Comm | 0.064203 | 0.064203 | 0.064203 | 0.0 | 4.00 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.06 Other | | 0.1464 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 212 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364536 -1999.8182 -1999.8182 5328.1432 1129.5503 -292.43078 15147.31 -1999.8182 0 364600 -1999.8587 -1999.8587 -520.72009 -357.7961 -501.47458 -702.88959 -1999.8587 0 364700 -1999.8599 -1999.8599 -15.700648 -62.907168 -1.9048806 17.710104 -1999.8599 0 364800 -1999.8599 -1999.8599 -9.4965308 -22.059879 35.021958 -41.451671 -1999.8599 0 364900 -1999.8599 -1999.8599 1.0641356 -0.64556519 2.5970832 1.2408889 -1999.8599 0 365000 -1999.8599 -1999.8599 -0.14331524 0.22068329 -0.058040188 -0.59258882 -1999.8599 0 365100 -1999.8599 -1999.8599 -0.249292 -0.30617527 -0.37763998 -0.06406077 -1999.8599 0 365200 -1999.8599 -1999.8599 -0.0010794043 -0.0024390237 -0.0026450455 0.0018458564 -1999.8599 0 365300 -1999.8599 -1999.8599 -9.6489435e-07 -1.4897351e-06 3.9020971e-07 -1.7951576e-06 -1999.8599 0 365400 -1999.8599 -1999.8599 -5.5068364e-08 -8.1582992e-08 -3.043597e-09 -8.0578502e-08 -1999.8599 0 365464 -1999.8599 -1999.8599 -7.1585236e-08 3.4095713e-08 -1.0270689e-07 -1.4614453e-07 -1999.8599 0 Loop time of 1.53031 on 1 procs for 928 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.81818453 -1999.85986971 -1999.85986971 Force two-norm initial, final = 11.5509 1.33739e-10 Force max component initial, final = 10.8921 1.05084e-10 Final line search alpha, max atom move = 1 1.05084e-10 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1686 | 1.1686 | 1.1686 | 0.0 | 76.36 Neigh | 0.15719 | 0.15719 | 0.15719 | 0.0 | 10.27 Comm | 0.059109 | 0.059109 | 0.059109 | 0.0 | 3.86 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.06 Other | | 0.1443 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 156 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365464 -1998.8234 -1998.8234 7140.739 -3473.2905 3851.0004 21044.507 -1998.8234 0 365500 -1998.8959 -1998.8959 119.94511 -459.69443 -839.07504 1658.6048 -1998.8959 0 365600 -1998.9007 -1998.9007 0.81418149 3.5744791 -11.746305 10.61437 -1998.9007 0 365700 -1998.9007 -1998.9007 -4.3431082 -30.895895 55.930696 -38.064126 -1998.9007 0 365800 -1998.9007 -1998.9007 -3.2737361 -3.6879015 0.078978752 -6.2122855 -1998.9007 0 365900 -1998.9007 -1998.9007 -0.98709279 -0.56865414 -1.3597315 -1.0328927 -1998.9007 0 366000 -1998.9007 -1998.9007 0.14379558 0.18275644 1.342469 -1.0938387 -1998.9007 0 366100 -1998.9007 -1998.9007 -0.15115542 -0.56274325 -0.1781336 0.28741057 -1998.9007 0 366200 -1998.9007 -1998.9007 0.00076639087 -0.011711586 0.0025510124 0.011459746 -1998.9007 0 366300 -1998.9007 -1998.9007 0.00039301563 0.0003330443 -0.00049235876 0.0013383614 -1998.9007 0 366400 -1998.9007 -1998.9007 -6.4051853e-07 -1.2967606e-06 -3.8449461e-07 -2.4030039e-07 -1998.9007 0 366500 -1998.9007 -1998.9007 2.5290435e-07 1.7689089e-08 2.7615823e-07 4.6486572e-07 -1998.9007 0 366520 -1998.9007 -1998.9007 -7.0381096e-07 -1.0546272e-06 -9.7044885e-07 -8.6356799e-08 -1998.9007 0 Loop time of 1.75266 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.82341993 -1998.90069506 -1998.90069506 Force two-norm initial, final = 16.4244 1.06754e-09 Force max component initial, final = 15.1365 7.58928e-10 Final line search alpha, max atom move = 1 7.58928e-10 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3278 | 1.3278 | 1.3278 | 0.0 | 75.76 Neigh | 0.19215 | 0.19215 | 0.19215 | 0.0 | 10.96 Comm | 0.068207 | 0.068207 | 0.068207 | 0.0 | 3.89 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.01 Modify | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.06 Other | | 0.1631 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 188 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366520 -1997.8755 -1997.8755 7187.5071 -3145.3852 3487.8648 21220.042 -1997.8755 0 366600 -1997.952 -1997.952 -49.428109 20.604568 -130.38678 -38.502118 -1997.952 0 366700 -1997.9526 -1997.9526 8.508231 -40.046455 69.992188 -4.4210396 -1997.9526 0 366800 -1997.9526 -1997.9526 28.855426 67.020221 -30.735148 50.281205 -1997.9526 0 366900 -1997.9526 -1997.9526 -8.7789577 -22.589229 0.88443857 -4.6320827 -1997.9526 0 367000 -1997.9526 -1997.9526 -1.6938208 -1.1648775 -3.3367348 -0.57985015 -1997.9526 0 367100 -1997.9526 -1997.9526 -0.016950084 -0.019653753 -0.019521409 -0.01167509 -1997.9526 0 367200 -1997.9526 -1997.9526 -4.6631572e-05 -0.00011988484 -7.1869003e-05 5.1859125e-05 -1997.9526 0 367300 -1997.9526 -1997.9526 -1.7208675e-08 2.0272855e-07 2.9946632e-08 -2.843012e-07 -1997.9526 0 367303 -1997.9526 -1997.9526 5.0472929e-07 -3.8804385e-07 1.8663986e-06 3.5833149e-08 -1997.9526 0 Loop time of 1.35343 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 = -1997.87554143 -1997.95264639 -1997.95264639 Force two-norm initial, final = 16.461 1.39281e-09 Force max component initial, final = 15.268 1.34329e-09 Final line search alpha, max atom move = 1 1.34329e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9899 | 0.9899 | 0.9899 | 0.0 | 73.14 Neigh | 0.18594 | 0.18594 | 0.18594 | 0.0 | 13.74 Comm | 0.053704 | 0.053704 | 0.053704 | 0.0 | 3.97 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.06 Other | | 0.1229 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 178 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367303 -1997.0299 -1997.0299 6484.1934 -2867.5811 2984.6996 19335.462 -1997.0299 0 367400 -1997.0929 -1997.0929 -238.15382 -250.05294 -429.88835 -34.520161 -1997.0929 0 367500 -1997.0936 -1997.0936 -0.23687372 15.936478 7.5110502 -24.15815 -1997.0936 0 367600 -1997.0936 -1997.0936 -5.5978169 7.7439813 6.7779514 -31.315383 -1997.0936 0 367700 -1997.0936 -1997.0936 -0.41314876 0.99966131 -1.2521521 -0.98695553 -1997.0936 0 367800 -1997.0936 -1997.0936 -0.12867994 -0.092992864 0.33260819 -0.62565514 -1997.0936 0 367900 -1997.0936 -1997.0936 -0.25053945 -0.049691859 0.14186303 -0.84378952 -1997.0936 0 368000 -1997.0936 -1997.0936 0.083098894 0.11978664 0.088194819 0.041315223 -1997.0936 0 368100 -1997.0936 -1997.0936 0.00091769983 0.0020423792 0.0043517031 -0.0036409828 -1997.0936 0 368200 -1997.0936 -1997.0936 0.00035858346 0.0017489739 0.00010000509 -0.00077322856 -1997.0936 0 368300 -1997.0936 -1997.0936 0.00059086123 0.00033137103 0.00079790402 0.00064330862 -1997.0936 0 368400 -1997.0936 -1997.0936 1.2921798e-07 8.8930848e-08 3.4529948e-07 -4.6576399e-08 -1997.0936 0 368500 -1997.0936 -1997.0936 -7.1499634e-08 -5.6613351e-09 -1.2324016e-07 -8.559741e-08 -1997.0936 0 368520 -1997.0936 -1997.0936 3.2920585e-08 1.881183e-07 -4.6738059e-08 -4.2618483e-08 -1997.0936 0 Loop time of 2.00822 on 1 procs for 1217 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.02992454 -1997.09362315 -1997.09362315 Force two-norm initial, final = 14.9754 1.55011e-10 Force max component initial, final = 13.9171 1.35458e-10 Final line search alpha, max atom move = 1 1.35458e-10 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5718 | 1.5718 | 1.5718 | 0.0 | 78.27 Neigh | 0.16032 | 0.16032 | 0.16032 | 0.0 | 7.98 Comm | 0.07682 | 0.07682 | 0.07682 | 0.0 | 3.83 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.02 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.06 Other | | 0.1977 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 157 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368520 -1996.3181 -1996.3181 5593.7139 -2221.2175 2471.3829 16530.976 -1996.3181 0 368600 -1996.3638 -1996.3638 -640.34859 -771.54665 -498.88718 -650.61195 -1996.3638 0 368700 -1996.3646 -1996.3646 -71.724149 -28.950364 -42.28624 -143.93584 -1996.3646 0 368800 -1996.3646 -1996.3646 -5.1739241 19.260205 -41.754707 6.9727305 -1996.3646 0 368900 -1996.3646 -1996.3646 0.025825638 0.14582257 -0.32766502 0.25931936 -1996.3646 0 369000 -1996.3646 -1996.3646 0.35471869 0.2737484 0.73462384 0.055783833 -1996.3646 0 369100 -1996.3646 -1996.3646 0.67396028 1.295116 0.28901272 0.43775215 -1996.3646 0 369200 -1996.3646 -1996.3646 0.23803452 0.32125184 0.050408655 0.34244306 -1996.3646 0 369300 -1996.3646 -1996.3646 -0.024898046 -0.044941093 -0.036413161 0.0066601164 -1996.3646 0 369400 -1996.3646 -1996.3646 0.009827856 0.058188853 -0.066897883 0.038192598 -1996.3646 0 369500 -1996.3646 -1996.3646 -7.1404691e-05 -0.00064896473 0.0020840571 -0.0016493065 -1996.3646 0 369600 -1996.3646 -1996.3646 9.6338881e-05 0.00054144596 0.00046623539 -0.0007186647 -1996.3646 0 369675 -1996.3646 -1996.3646 -7.7601278e-08 -5.5426715e-08 -8.8199826e-08 -8.9177293e-08 -1996.3646 0 Loop time of 1.88996 on 1 procs for 1155 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.3181282 -1996.36464704 -1996.36464704 Force two-norm initial, final = 12.7645 1.03936e-10 Force max component initial, final = 11.9024 6.42071e-11 Final line search alpha, max atom move = 1 6.42071e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4599 | 1.4599 | 1.4599 | 0.0 | 77.24 Neigh | 0.17389 | 0.17389 | 0.17389 | 0.0 | 9.20 Comm | 0.073015 | 0.073015 | 0.073015 | 0.0 | 3.86 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.06 Other | | 0.1818 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 166 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369675 -1995.7572 -1995.7572 4369.9911 -1864.934 1878.3886 13096.519 -1995.7572 0 369700 -1995.784 -1995.784 336.5914 -700.60331 576.72357 1133.654 -1995.784 0 369800 -1995.7866 -1995.7866 -86.00907 50.515828 -108.02323 -200.51981 -1995.7866 0 369900 -1995.7867 -1995.7867 -4.2344174 -6.9217964 2.3208004 -8.1022561 -1995.7867 0 370000 -1995.7867 -1995.7867 -1.1729857 4.8534663 1.8289298 -10.201353 -1995.7867 0 370100 -1995.7867 -1995.7867 1.6390062 1.7633197 1.2733231 1.8803759 -1995.7867 0 370200 -1995.7867 -1995.7867 0.19723626 0.19630015 0.13885793 0.25655069 -1995.7867 0 370300 -1995.7867 -1995.7867 0.00030822236 -0.0019732982 0.0013849417 0.0015130236 -1995.7867 0 370400 -1995.7867 -1995.7867 8.2684351e-07 -3.744484e-05 4.5888078e-05 -5.9627077e-06 -1995.7867 0 370500 -1995.7867 -1995.7867 5.5902113e-07 1.6416014e-06 -2.2384601e-07 2.5930802e-07 -1995.7867 0 370541 -1995.7867 -1995.7867 -3.797564e-08 -1.4752858e-08 -7.754901e-08 -2.1625052e-08 -1995.7867 0 Loop time of 1.46315 on 1 procs for 866 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.75724548 -1995.78668887 -1995.78668887 Force two-norm initial, final = 10.1111 7.38388e-11 Force max component initial, final = 9.43238 5.58641e-11 Final line search alpha, max atom move = 1 5.58641e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1097 | 1.1097 | 1.1097 | 0.0 | 75.84 Neigh | 0.15684 | 0.15684 | 0.15684 | 0.0 | 10.72 Comm | 0.056649 | 0.056649 | 0.056649 | 0.0 | 3.87 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.06 Other | | 0.1388 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 144 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370541 -1995.3527 -1995.3527 3145.9626 -1432.4434 1355.3295 9515.0016 -1995.3527 0 370600 -1995.3678 -1995.3678 -38.588489 -90.39518 -8.2225223 -17.147765 -1995.3678 0 370700 -1995.3683 -1995.3683 2.4435775 -14.372222 17.198949 4.504005 -1995.3683 0 370800 -1995.3683 -1995.3683 -6.861298 -10.676357 -0.18537985 -9.7221575 -1995.3683 0 370900 -1995.3683 -1995.3683 -1.1443211 -1.1850251 -0.68597353 -1.5619645 -1995.3683 0 371000 -1995.3683 -1995.3683 -0.23200415 -0.29287692 -0.11239281 -0.29074271 -1995.3683 0 371009 -1995.3683 -1995.3683 0.059309341 0.21185805 -0.24491331 0.21098328 -1995.3683 0 Loop time of 0.817781 on 1 procs for 468 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 = -1995.35266959 -1995.36826254 -1995.36826254 Force two-norm initial, final = 7.3457 0.000313112 Force max component initial, final = 6.85451 0.000176461 Final line search alpha, max atom move = 1 0.000176461 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59082 | 0.59082 | 0.59082 | 0.0 | 72.25 Neigh | 0.12026 | 0.12026 | 0.12026 | 0.0 | 14.71 Comm | 0.032752 | 0.032752 | 0.032752 | 0.0 | 4.00 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.06 Other | | 0.07333 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 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 : 371009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371009 -1995.1079 -1995.1079 1880.9428 -782.61178 760.09151 5665.3486 -1995.1079 0 371100 -1995.1135 -1995.1135 175.44888 438.95326 -52.843555 140.23695 -1995.1135 0 371200 -1995.1136 -1995.1136 2.0842671 2.9729603 -0.20435144 3.4841925 -1995.1136 0 371300 -1995.1136 -1995.1136 2.1812115 2.4802016 -0.56016263 4.6235954 -1995.1136 0 371400 -1995.1136 -1995.1136 0.020394006 -1.3215227 0.088617524 1.2940872 -1995.1136 0 371500 -1995.1136 -1995.1136 0.010244265 -0.14089982 -0.2552146 0.42684721 -1995.1136 0 371600 -1995.1136 -1995.1136 0.0042452476 0.0051979122 0.0052248094 0.0023130212 -1995.1136 0 371700 -1995.1136 -1995.1136 -0.0013191508 -0.0039063355 -0.00090897478 0.00085785792 -1995.1136 0 371800 -1995.1136 -1995.1136 1.1415469e-06 1.0670656e-06 -6.734795e-07 3.0310546e-06 -1995.1136 0 371805 -1995.1136 -1995.1136 -2.3402283e-06 -3.1030232e-06 -1.3027239e-06 -2.6149379e-06 -1995.1136 0 Loop time of 1.33465 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 = -1995.10786047 -1995.1136032 -1995.1136032 Force two-norm initial, final = 4.36896 3.16094e-09 Force max component initial, final = 4.08198 2.23605e-09 Final line search alpha, max atom move = 1 2.23605e-09 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0407 | 1.0407 | 1.0407 | 0.0 | 77.98 Neigh | 0.11132 | 0.11132 | 0.11132 | 0.0 | 8.34 Comm | 0.050837 | 0.050837 | 0.050837 | 0.0 | 3.81 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.07 Other | | 0.1307 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371805 -1995.0226 -1995.0226 607.63091 -358.99001 260.50782 1921.3749 -1995.0226 0 371900 -1995.0233 -1995.0233 7.332428 12.363539 6.4993941 3.1343508 -1995.0233 0 372000 -1995.0233 -1995.0233 -8.1180009 -11.567424 -7.0820055 -5.7045737 -1995.0233 0 372100 -1995.0233 -1995.0233 -0.29621458 -1.0504211 0.6944156 -0.53263822 -1995.0233 0 372200 -1995.0233 -1995.0233 0.0082652472 0.0096949835 0.0098451508 0.0052556073 -1995.0233 0 372300 -1995.0233 -1995.0233 0.00023466869 0.00026532638 0.0001986849 0.0002399948 -1995.0233 0 372375 -1995.0233 -1995.0233 -1.8093765e-07 -1.7446628e-07 -1.6076027e-07 -2.0758639e-07 -1995.0233 0 Loop time of 0.945135 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 = -1995.02256173 -1995.02328212 -1995.02328212 Force two-norm initial, final = 1.49793 3.26303e-10 Force max component initial, final = 1.38453 1.49585e-10 Final line search alpha, max atom move = 1 1.49585e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73688 | 0.73688 | 0.73688 | 0.0 | 77.97 Neigh | 0.082038 | 0.082038 | 0.082038 | 0.0 | 8.68 Comm | 0.03563 | 0.03563 | 0.03563 | 0.0 | 3.77 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.06 Other | | 0.08986 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 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 : 372375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372375 -1995.0965 -1995.0965 -526.15098 212.05268 -224.59978 -1565.9058 -1995.0965 0 372400 -1995.0969 -1995.0969 -141.20908 -214.06199 -102.28259 -107.28266 -1995.0969 0 372500 -1995.097 -1995.097 2.1340835 -27.392812 41.053427 -7.2583649 -1995.097 0 372600 -1995.097 -1995.097 2.2034024 3.6435932 1.155351 1.8112629 -1995.097 0 372700 -1995.097 -1995.097 0.35284969 0.12903601 0.6109111 0.31860195 -1995.097 0 372800 -1995.097 -1995.097 -8.7239575e-05 1.0318766e-05 -0.00016142421 -0.00011061328 -1995.097 0 372900 -1995.097 -1995.097 1.0063508e-07 3.180402e-07 -1.9251861e-07 1.7638365e-07 -1995.097 0 372941 -1995.097 -1995.097 -9.7668175e-08 -2.8620727e-07 -2.5261754e-08 1.8464502e-08 -1995.097 0 Loop time of 0.922826 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 = -1995.09654392 -1995.09699515 -1995.09699515 Force two-norm initial, final = 1.20679 2.16671e-10 Force max component initial, final = 1.12842 2.0624e-10 Final line search alpha, max atom move = 1 2.0624e-10 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72843 | 0.72843 | 0.72843 | 0.0 | 78.93 Neigh | 0.070791 | 0.070791 | 0.070791 | 0.0 | 7.67 Comm | 0.034593 | 0.034593 | 0.034593 | 0.0 | 3.75 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.07 Other | | 0.08826 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 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 : 372941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372941 -1995.3297 -1995.3297 -1647.949 817.867 -693.62004 -5068.094 -1995.3297 0 373000 -1995.3343 -1995.3343 148.41672 293.90994 -428.35301 579.69324 -1995.3343 0 373100 -1995.3345 -1995.3345 -12.922495 -23.896192 -5.960807 -8.9104851 -1995.3345 0 373200 -1995.3345 -1995.3345 -8.8884507 6.8524863 -10.166357 -23.351481 -1995.3345 0 373300 -1995.3345 -1995.3345 0.88621216 1.8641846 0.014507811 0.77994408 -1995.3345 0 373371 -1995.3345 -1995.3345 -0.039702226 0.25957021 0.11639219 -0.49506908 -1995.3345 0 Loop time of 0.769265 on 1 procs for 430 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.329742 -1995.33449799 -1995.33449799 Force two-norm initial, final = 3.91685 0.000834703 Force max component initial, final = 3.65206 0.000356748 Final line search alpha, max atom move = 1 0.000356748 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54161 | 0.54161 | 0.54161 | 0.0 | 70.41 Neigh | 0.13004 | 0.13004 | 0.13004 | 0.0 | 16.90 Comm | 0.031119 | 0.031119 | 0.031119 | 0.0 | 4.05 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.06 Other | | 0.06598 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 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 : 373371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373371 -1995.7215 -1995.7215 -2792.4652 1242.2294 -1164.016 -8455.6091 -1995.7215 0 373400 -1995.7338 -1995.7338 5.7441454 -51.549308 449.05605 -380.27431 -1995.7338 0 373500 -1995.7349 -1995.7349 -20.357789 10.803739 -65.740106 -6.1369989 -1995.7349 0 373600 -1995.735 -1995.735 38.952803 32.591228 27.360717 56.906465 -1995.735 0 373700 -1995.735 -1995.735 -6.6532519 -3.4823396 -6.8063013 -9.6711148 -1995.735 0 373800 -1995.735 -1995.735 -0.01833737 -0.025481277 -0.0045331571 -0.024997675 -1995.735 0 373900 -1995.735 -1995.735 0.0068507955 0.0064949145 0.0056705747 0.0083868972 -1995.735 0 374000 -1995.735 -1995.735 7.5344469e-05 -0.00019465277 0.00043898612 -1.8299941e-05 -1995.735 0 374100 -1995.735 -1995.735 -1.2540209e-06 -4.3884467e-06 1.7674093e-06 -1.1410253e-06 -1995.735 0 374185 -1995.735 -1995.735 -5.7210618e-08 -1.1526418e-07 1.215986e-07 -1.7796628e-07 -1995.735 0 Loop time of 1.3804 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 = -1995.72151393 -1995.73496879 -1995.73496879 Force two-norm initial, final = 6.522 1.77175e-10 Force max component initial, final = 6.0925 1.28231e-10 Final line search alpha, max atom move = 1 1.28231e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.038 | 1.038 | 1.038 | 0.0 | 75.19 Neigh | 0.16213 | 0.16213 | 0.16213 | 0.0 | 11.75 Comm | 0.053224 | 0.053224 | 0.053224 | 0.0 | 3.86 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.06 Other | | 0.126 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 152 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 : 374185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374185 -1996.2697 -1996.2697 -3852.2865 1568.7119 -1580.0457 -11545.526 -1996.2697 0 374200 -1996.2912 -1996.2912 2363.7322 1988.2006 284.63961 4818.3565 -1996.2912 0 374300 -1996.2953 -1996.2953 327.63717 190.17628 553.393 239.34224 -1996.2953 0 374400 -1996.2956 -1996.2956 -8.2097362 -4.8240043 -15.275885 -4.5293189 -1996.2956 0 374500 -1996.2956 -1996.2956 0.91984593 3.389542 -0.90458736 0.27458314 -1996.2956 0 374600 -1996.2956 -1996.2956 -0.53640635 -0.040201895 -2.0502396 0.4812224 -1996.2956 0 374700 -1996.2956 -1996.2956 0.13983564 0.6441691 0.11115536 -0.33581753 -1996.2956 0 374800 -1996.2956 -1996.2956 -0.035953239 0.86485426 -0.26808934 -0.70462463 -1996.2956 0 374900 -1996.2956 -1996.2956 -0.24466398 0.52804315 -0.49812451 -0.76391057 -1996.2956 0 375000 -1996.2956 -1996.2956 -0.040266418 -0.030601054 -0.039725934 -0.050472267 -1996.2956 0 375100 -1996.2956 -1996.2956 0.00020412346 0.00046424363 0.00034286397 -0.00019473723 -1996.2956 0 375200 -1996.2956 -1996.2956 -2.0944022e-05 -0.00016706167 6.3210143e-05 4.101946e-05 -1996.2956 0 375300 -1996.2956 -1996.2956 -5.2691572e-06 -7.5251165e-06 -3.0784009e-06 -5.2039542e-06 -1996.2956 0 375355 -1996.2956 -1996.2956 3.388237e-08 8.6000211e-08 -1.1664311e-07 1.3229001e-07 -1996.2956 0 Loop time of 1.99502 on 1 procs for 1170 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.26971333 -1996.29556154 -1996.29556154 Force two-norm initial, final = 8.89951 1.58869e-10 Force max component initial, final = 8.31749 9.5304e-11 Final line search alpha, max atom move = 1 9.5304e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5549 | 1.5549 | 1.5549 | 0.0 | 77.94 Neigh | 0.16793 | 0.16793 | 0.16793 | 0.0 | 8.42 Comm | 0.076578 | 0.076578 | 0.076578 | 0.0 | 3.84 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.06 Other | | 0.194 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62557 ave 62557 max 62557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62557 Ave neighs/atom = 539.284 Neighbor list builds = 162 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375355 -1996.968 -1996.968 -4771.4583 2016.5955 -1971.051 -14359.919 -1996.968 0 375400 -1997.0066 -1997.0066 25.486526 37.759145 31.593554 7.10688 -1997.0066 0 375500 -1997.0088 -1997.0088 -24.102716 41.905308 -105.28993 -8.9235219 -1997.0088 0 375600 -1997.0088 -1997.0088 8.342736 4.9268821 16.925193 3.1761328 -1997.0088 0 375700 -1997.0088 -1997.0088 -4.9952109 -14.739441 -0.25229425 0.0061027145 -1997.0088 0 375800 -1997.0088 -1997.0088 0.064621753 0.081570099 0.10211231 0.01018285 -1997.0088 0 375900 -1997.0088 -1997.0088 0.00014152521 -0.0001263872 4.9175142e-05 0.00050178768 -1997.0088 0 376000 -1997.0088 -1997.0088 -4.6455373e-06 -4.0489357e-07 -2.7298368e-06 -1.0801882e-05 -1997.0088 0 376069 -1997.0088 -1997.0088 4.0802372e-07 4.8039675e-07 3.2497763e-07 4.1869679e-07 -1997.0088 0 Loop time of 1.28947 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.96801365 -1997.00883927 -1997.00883927 Force two-norm initial, final = 11.0794 5.25647e-10 Force max component initial, final = 10.3426 3.45886e-10 Final line search alpha, max atom move = 1 3.45886e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92719 | 0.92719 | 0.92719 | 0.0 | 71.90 Neigh | 0.19723 | 0.19723 | 0.19723 | 0.0 | 15.30 Comm | 0.050824 | 0.050824 | 0.050824 | 0.0 | 3.94 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.06 Other | | 0.1133 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 Neighbor list builds = 180 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376069 -1997.7992 -1997.7992 -5615.7911 2433.5607 -2516.8503 -16764.084 -1997.7992 0 376100 -1997.85 -1997.85 -3595.3965 -2628.9992 -3082.2608 -5074.9294 -1997.85 0 376200 -1997.8556 -1997.8556 7.6549397 -22.792468 -17.709242 63.466529 -1997.8556 0 376300 -1997.8557 -1997.8557 10.584065 28.745035 -71.029198 74.036359 -1997.8557 0 376400 -1997.8557 -1997.8557 16.259492 -3.184071 34.083641 17.878905 -1997.8557 0 376500 -1997.8557 -1997.8557 -3.9651272 -7.4774564 -0.65580566 -3.7621195 -1997.8557 0 376600 -1997.8557 -1997.8557 -0.33757496 -1.3881877 1.3070456 -0.93158282 -1997.8557 0 376700 -1997.8557 -1997.8557 -1.1124352 -2.5854567 0.2785326 -1.0303817 -1997.8557 0 376800 -1997.8557 -1997.8557 -0.015880994 -0.10718536 0.47352975 -0.41398737 -1997.8557 0 376884 -1997.8557 -1997.8557 -0.46103921 -0.22342104 -0.17537149 -0.98432509 -1997.8557 0 Loop time of 1.39811 on 1 procs for 815 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.79919625 -1997.8556826 -1997.8556826 Force two-norm initial, final = 12.9626 0.00074034 Force max component initial, final = 12.0708 0.000708778 Final line search alpha, max atom move = 1 0.000708778 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.029 | 1.029 | 1.029 | 0.0 | 73.60 Neigh | 0.18921 | 0.18921 | 0.18921 | 0.0 | 13.53 Comm | 0.054815 | 0.054815 | 0.054815 | 0.0 | 3.92 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.06 Other | | 0.124 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 Neighbor list builds = 182 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376884 -1998.729 -1998.729 -6300.0014 2637.0497 -2964.8947 -18572.159 -1998.729 0 376900 -1998.7879 -1998.7879 285.53206 276.93379 424.30891 155.35348 -1998.7879 0 377000 -1998.7978 -1998.7978 -448.16821 -703.97176 -425.4785 -215.05436 -1998.7978 0 377100 -1998.798 -1998.798 -51.395464 93.636078 -194.20778 -53.614692 -1998.798 0 377200 -1998.798 -1998.798 3.8088173 -7.3123997 -3.2383241 21.977176 -1998.798 0 377300 -1998.798 -1998.798 -10.779749 -5.3238284 -11.588863 -15.426556 -1998.798 0 377400 -1998.798 -1998.798 -0.56436524 -1.4161308 -0.13935374 -0.13761117 -1998.798 0 377500 -1998.798 -1998.798 0.016754234 0.13474699 -0.092696064 0.0082117783 -1998.798 0 377558 -1998.798 -1998.798 -0.54873929 -0.32092265 -0.54427757 -0.78101763 -1998.798 0 Loop time of 1.23904 on 1 procs for 674 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.72897003 -1998.79800672 -1998.79800672 Force two-norm initial, final = 14.3596 0.000783141 Force max component initial, final = 13.3683 0.000562207 Final line search alpha, max atom move = 1 0.000562207 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88616 | 0.88616 | 0.88616 | 0.0 | 71.52 Neigh | 0.19327 | 0.19327 | 0.19327 | 0.0 | 15.60 Comm | 0.049527 | 0.049527 | 0.049527 | 0.0 | 4.00 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.06 Other | | 0.1092 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 182 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377558 -1999.6929 -1999.6929 -6241.0383 2954.6358 -3259.1214 -18418.629 -1999.6929 0 377600 -1999.7587 -1999.7587 513.50101 1701.5997 444.31272 -605.4094 -1999.7587 0 377700 -1999.7636 -1999.7636 327.86455 407.33346 250.76141 325.49878 -1999.7636 0 377800 -1999.7637 -1999.7637 -6.8343872 -10.809802 -4.2543063 -5.4390529 -1999.7637 0 377900 -1999.7637 -1999.7637 -8.5863034 -9.5486108 -6.8896883 -9.3206111 -1999.7637 0 378000 -1999.7637 -1999.7637 2.7604478 1.9878486 3.4545066 2.8389884 -1999.7637 0 378100 -1999.7637 -1999.7637 0.0057525674 -0.0070471807 0.030430084 -0.0061252017 -1999.7637 0 378200 -1999.7637 -1999.7637 -0.011179954 0.0090795149 -0.039535365 -0.0030840122 -1999.7637 0 378300 -1999.7637 -1999.7637 1.812469e-06 -2.7865894e-05 3.8900633e-05 -5.5973322e-06 -1999.7637 0 378400 -1999.7637 -1999.7637 -6.1630834e-09 6.0706927e-08 -8.2404948e-08 3.2087712e-09 -1999.7637 0 378423 -1999.7637 -1999.7637 2.7699088e-08 -4.1190694e-08 1.2485885e-07 -5.7088898e-10 -1999.7637 0 Loop time of 1.54068 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 = -1999.69291547 -1999.76365966 -1999.76365966 Force two-norm initial, final = 14.3413 9.93924e-11 Force max component initial, final = 13.253 8.98177e-11 Final line search alpha, max atom move = 1 8.98177e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1529 | 1.1529 | 1.1529 | 0.0 | 74.83 Neigh | 0.18377 | 0.18377 | 0.18377 | 0.0 | 11.93 Comm | 0.059659 | 0.059659 | 0.059659 | 0.0 | 3.87 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.06 Other | | 0.1432 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 178 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378423 -2000.5762 -2000.5762 -5597.0876 3106.1573 -3396.726 -16500.694 -2000.5762 0 378500 -2000.6323 -2000.6323 49.802644 -208.0472 350.59169 6.8634383 -2000.6323 0 378600 -2000.6339 -2000.6339 22.404539 16.299468 30.705463 20.208685 -2000.6339 0 378700 -2000.6339 -2000.6339 -10.761161 -20.358875 -0.45814038 -11.466468 -2000.6339 0 378800 -2000.6339 -2000.6339 -0.021742545 -0.19106136 -3.2412881 3.3671218 -2000.6339 0 378900 -2000.6339 -2000.6339 -0.077211859 -0.14368114 0.040909863 -0.1288643 -2000.6339 0 379000 -2000.6339 -2000.6339 0.050580598 0.096981121 0.022137309 0.032623365 -2000.6339 0 379100 -2000.6339 -2000.6339 0.10243865 0.25746627 -0.062267334 0.112117 -2000.6339 0 379200 -2000.6339 -2000.6339 -0.001838987 -0.0039667198 0.033113141 -0.034663382 -2000.6339 0 379300 -2000.6339 -2000.6339 -4.6373621e-05 -4.0730038e-05 -4.1252623e-05 -5.7138203e-05 -2000.6339 0 379400 -2000.6339 -2000.6339 -1.0518076e-06 -1.5481624e-06 -6.2331464e-07 -9.839458e-07 -2000.6339 0 379479 -2000.6339 -2000.6339 1.5845698e-06 1.2245659e-06 1.3875932e-06 2.1415503e-06 -2000.6339 0 Loop time of 1.77721 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.57616093 -2000.63394479 -2000.63394479 Force two-norm initial, final = 12.9704 2.04783e-09 Force max component initial, final = 11.8689 1.54051e-09 Final line search alpha, max atom move = 1 1.54051e-09 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3541 | 1.3541 | 1.3541 | 0.0 | 76.19 Neigh | 0.19152 | 0.19152 | 0.19152 | 0.0 | 10.78 Comm | 0.067739 | 0.067739 | 0.067739 | 0.0 | 3.81 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.06 Other | | 0.1626 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 172 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379479 -2001.2179 -2001.2179 -4031.1156 3070.5167 -3342.1508 -11821.713 -2001.2179 0 379500 -2001.2438 -2001.2438 -1881.2633 -868.83478 -192.49641 -4582.4586 -2001.2438 0 379600 -2001.2472 -2001.2472 -54.405876 -54.734155 -7.1985709 -101.2849 -2001.2472 0 379700 -2001.2472 -2001.2472 5.3929825 9.7881299 7.6662178 -1.2754002 -2001.2472 0 379800 -2001.2472 -2001.2472 -8.4669599 -18.782562 -15.182898 8.5645802 -2001.2472 0 379900 -2001.2472 -2001.2472 0.23896426 -0.092130341 -0.52391594 1.3329391 -2001.2472 0 380000 -2001.2472 -2001.2472 -0.45205536 -0.89814854 0.4109754 -0.86899293 -2001.2472 0 380100 -2001.2472 -2001.2472 0.053230002 0.081822224 0.1385544 -0.060686615 -2001.2472 0 380200 -2001.2472 -2001.2472 -0.068574296 -0.060583469 -0.063249418 -0.081890001 -2001.2472 0 380300 -2001.2472 -2001.2472 -0.00034275832 -0.0022479216 0.0034844899 -0.0022648432 -2001.2472 0 380400 -2001.2472 -2001.2472 -0.00011339078 -0.00017046837 -0.00012912502 -4.057896e-05 -2001.2472 0 380500 -2001.2472 -2001.2472 -1.0719759e-06 -4.1420026e-06 1.2807912e-06 -3.5471626e-07 -2001.2472 0 380571 -2001.2472 -2001.2472 1.5992287e-06 1.5749693e-06 1.2050101e-06 2.0177066e-06 -2001.2472 0 Loop time of 1.88087 on 1 procs for 1092 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.2178999 -2001.24722751 -2001.24722751 Force two-norm initial, final = 9.56097 2.04188e-09 Force max component initial, final = 8.50069 1.45096e-09 Final line search alpha, max atom move = 1 1.45096e-09 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4604 | 1.4604 | 1.4604 | 0.0 | 77.65 Neigh | 0.16896 | 0.16896 | 0.16896 | 0.0 | 8.98 Comm | 0.070752 | 0.070752 | 0.070752 | 0.0 | 3.76 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.02 Modify | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.06 Other | | 0.1792 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 154 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380571 -2001.4307 -2001.4307 -1243.4556 2902.8454 -2819.5304 -3813.6819 -2001.4307 0 380600 -2001.4336 -2001.4336 -57.796831 -23.566914 -4.676245 -145.14733 -2001.4336 0 380700 -2001.4339 -2001.4339 -20.337593 -39.281447 -24.919245 3.1879146 -2001.4339 0 380800 -2001.4339 -2001.4339 -14.084591 -21.855599 -14.565859 -5.8323148 -2001.4339 0 380900 -2001.4339 -2001.4339 1.6670081 1.1285746 2.2816679 1.5907818 -2001.4339 0 381000 -2001.4339 -2001.4339 -0.008116092 -0.054985164 0.056297106 -0.025660218 -2001.4339 0 381100 -2001.4339 -2001.4339 -0.00073666831 0.017429761 -0.0088150189 -0.010824747 -2001.4339 0 381200 -2001.4339 -2001.4339 -1.2996203e-06 -4.7468538e-06 5.2456753e-06 -4.3976823e-06 -2001.4339 0 381297 -2001.4339 -2001.4339 3.3022639e-07 1.76732e-06 3.1050026e-06 -3.8816435e-06 -2001.4339 0 Loop time of 1.24512 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.43074095 -2001.43393124 -2001.43393124 Force two-norm initial, final = 4.10838 4.00764e-09 Force max component initial, final = 2.74174 2.79067e-09 Final line search alpha, max atom move = 1 2.79067e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95243 | 0.95243 | 0.95243 | 0.0 | 76.49 Neigh | 0.12838 | 0.12838 | 0.12838 | 0.0 | 10.31 Comm | 0.047228 | 0.047228 | 0.047228 | 0.0 | 3.79 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.06 Other | | 0.1162 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 120 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 : 381297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381297 -2001.0909 -2001.0909 2410.1093 2509.1472 -1944.6959 6665.8768 -2001.0909 0 381300 -2001.0922 -2001.0922 2534.6098 49.685403 903.06228 6651.0816 -2001.0922 0 381400 -2001.0993 -2001.0993 37.123934 19.206463 32.248454 59.916885 -2001.0993 0 381500 -2001.0994 -2001.0994 -0.86564408 4.2719109 -14.958044 8.0892009 -2001.0994 0 381600 -2001.0994 -2001.0994 -5.5533843 -1.6270781 -3.4056622 -11.627413 -2001.0994 0 381700 -2001.0994 -2001.0994 0.79691313 1.0085519 0.94277396 0.43941353 -2001.0994 0 381800 -2001.0994 -2001.0994 0.17872387 0.23913708 0.18392371 0.11311081 -2001.0994 0 381900 -2001.0994 -2001.0994 0.013883443 0.016094914 0.0012913117 0.024264104 -2001.0994 0 382000 -2001.0994 -2001.0994 0.019493197 0.0021193817 -0.068814509 0.12517472 -2001.0994 0 382100 -2001.0994 -2001.0994 -2.7094823e-07 -8.9273948e-07 1.4647024e-07 -6.6575463e-08 -2001.0994 0 382200 -2001.0994 -2001.0994 2.1435129e-07 -7.6590835e-09 1.9019808e-07 4.6051489e-07 -2001.0994 0 382204 -2001.0994 -2001.0994 2.0674927e-07 2.7949476e-07 4.9095568e-07 -1.5020264e-07 -2001.0994 0 Loop time of 1.52123 on 1 procs for 907 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.09090337 -2001.09936 -2001.09936 Force two-norm initial, final = 5.55575 4.33205e-10 Force max component initial, final = 4.79195 3.53001e-10 Final line search alpha, max atom move = 1 3.53001e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1763 | 1.1763 | 1.1763 | 0.0 | 77.33 Neigh | 0.14315 | 0.14315 | 0.14315 | 0.0 | 9.41 Comm | 0.057701 | 0.057701 | 0.057701 | 0.0 | 3.79 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.06 Other | | 0.1429 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382204 -2000.2315 -2000.2315 5959.1395 1667.4173 -849.21368 17059.215 -2000.2315 0 382300 -2000.284 -2000.284 -104.03079 75.728984 -253.15523 -134.66613 -2000.284 0 382400 -2000.2844 -2000.2844 -8.2800222 -4.5657013 -19.908978 -0.36538693 -2000.2844 0 382500 -2000.2845 -2000.2845 -1.7265934 3.4116214 1.5496357 -10.141037 -2000.2845 0 382600 -2000.2845 -2000.2845 -4.8174372 -7.5015773 -5.1715953 -1.779139 -2000.2845 0 382700 -2000.2845 -2000.2845 0.75736652 -0.54752688 1.3450318 1.4745947 -2000.2845 0 382800 -2000.2845 -2000.2845 -0.096468794 -0.12815199 -0.11684822 -0.044406171 -2000.2845 0 382900 -2000.2845 -2000.2845 -0.0145932 0.061615436 0.046728003 -0.15212304 -2000.2845 0 383000 -2000.2845 -2000.2845 -8.4563743e-06 1.3731667e-05 -2.1860317e-05 -1.7240473e-05 -2000.2845 0 383100 -2000.2845 -2000.2845 -8.8073777e-08 -1.1748944e-07 -9.8630032e-09 -1.3686889e-07 -2000.2845 0 383126 -2000.2845 -2000.2845 -1.264865e-07 -2.2272597e-07 -4.9563686e-08 -1.0716983e-07 -2000.2845 0 Loop time of 1.54373 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.23145294 -2000.28445787 -2000.28445787 Force two-norm initial, final = 13.0477 2.03539e-10 Force max component initial, final = 12.2649 1.60184e-10 Final line search alpha, max atom move = 1 1.60184e-10 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1729 | 1.1729 | 1.1729 | 0.0 | 75.98 Neigh | 0.17044 | 0.17044 | 0.17044 | 0.0 | 11.04 Comm | 0.058979 | 0.058979 | 0.058979 | 0.0 | 3.82 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.06 Other | | 0.1402 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 158 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383126 -1999.0316 -1999.0316 8729.6175 781.84935 107.80311 25299.2 -1999.0316 0 383200 -1999.1394 -1999.1394 -29.060187 117.08165 -141.54197 -62.720235 -1999.1394 0 383300 -1999.1414 -1999.1414 -24.495489 39.674859 -137.48922 24.327893 -1999.1414 0 383400 -1999.1414 -1999.1414 -9.0172576 0.88730556 -8.6829918 -19.256086 -1999.1414 0 383500 -1999.1414 -1999.1414 9.8607204 4.5755882 7.6061671 17.400406 -1999.1414 0 383600 -1999.1414 -1999.1414 16.368661 9.4698155 -14.71162 54.347787 -1999.1414 0 383700 -1999.1414 -1999.1414 0.04904348 0.07534339 0.023142161 0.04864489 -1999.1414 0 383800 -1999.1414 -1999.1414 0.00033327387 0.00085609353 -0.00053946299 0.00068319108 -1999.1414 0 383845 -1999.1414 -1999.1414 8.7430391e-06 4.1287807e-06 1.3247902e-05 8.8524345e-06 -1999.1414 0 Loop time of 1.35161 on 1 procs for 719 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.03163038 -1999.14143413 -1999.14143413 Force two-norm initial, final = 19.229 1.20908e-08 Force max component initial, final = 18.1942 9.53106e-09 Final line search alpha, max atom move = 1 9.53106e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94217 | 0.94217 | 0.94217 | 0.0 | 69.71 Neigh | 0.23804 | 0.23804 | 0.23804 | 0.0 | 17.61 Comm | 0.05431 | 0.05431 | 0.05431 | 0.0 | 4.02 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.05 Other | | 0.1162 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 222 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383845 -1997.7057 -1997.7057 9842.3719 -480.51588 657.38035 29350.251 -1997.7057 0 383900 -1997.8462 -1997.8462 2.8920353 -24.90236 128.0111 -94.432636 -1997.8462 0 384000 -1997.8499 -1997.8499 -19.099339 -26.719915 -27.079764 -3.4983391 -1997.8499 0 384100 -1997.85 -1997.85 131.82054 37.425019 178.45702 179.57959 -1997.85 0 384200 -1997.85 -1997.85 -1.1598749 -2.4044916 1.8772237 -2.9523567 -1997.85 0 384300 -1997.85 -1997.85 4.7035116 11.981096 0.97925156 1.1501871 -1997.85 0 384400 -1997.85 -1997.85 0.25902721 -0.0076773462 0.53644928 0.24830968 -1997.85 0 384500 -1997.85 -1997.85 0.0030695399 -0.040635613 0.00053638373 0.049307849 -1997.85 0 384519 -1997.85 -1997.85 -0.033725977 -0.041109743 -0.048591253 -0.011476935 -1997.85 0 Loop time of 1.29782 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.70571068 -1997.85000164 -1997.85000164 Force two-norm initial, final = 22.3117 4.69104e-05 Force max component initial, final = 21.1163 3.49743e-05 Final line search alpha, max atom move = 1 3.49743e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90601 | 0.90601 | 0.90601 | 0.0 | 69.81 Neigh | 0.22528 | 0.22528 | 0.22528 | 0.0 | 17.36 Comm | 0.052128 | 0.052128 | 0.052128 | 0.0 | 4.02 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.05 Other | | 0.1135 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 201 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384519 -1996.4007 -1996.4007 10155.919 -1022.2672 974.10989 30515.914 -1996.4007 0 384600 -1996.5491 -1996.5491 479.59107 118.17866 953.99863 366.59593 -1996.5491 0 384700 -1996.5517 -1996.5517 115.17993 227.37599 -9.0059563 127.16976 -1996.5517 0 384800 -1996.5517 -1996.5517 13.770903 4.1561314 19.106705 18.049872 -1996.5517 0 384900 -1996.5517 -1996.5517 7.4156665 66.352985 -3.3985097 -40.707476 -1996.5517 0 385000 -1996.5517 -1996.5517 5.8513776 12.31835 -0.22233581 5.4581183 -1996.5517 0 385100 -1996.5517 -1996.5517 -0.9020956 -1.3670092 -0.60139616 -0.73788146 -1996.5517 0 385200 -1996.5517 -1996.5517 0.0022213692 -0.0051147653 0.014111911 -0.0023330376 -1996.5517 0 385300 -1996.5517 -1996.5517 2.4598966e-06 1.4035462e-05 1.8453603e-05 -2.5109375e-05 -1996.5517 0 385400 -1996.5517 -1996.5517 1.7613733e-07 7.6198479e-07 -1.5911042e-07 -7.4462383e-08 -1996.5517 0 385473 -1996.5517 -1996.5517 -6.523521e-09 3.7484781e-08 -1.1038553e-07 5.3330181e-08 -1996.5517 0 Loop time of 1.69854 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 = -1996.40068404 -1996.55174472 -1996.55174472 Force two-norm initial, final = 23.1819 9.50056e-11 Force max component initial, final = 21.9655 7.94913e-11 Final line search alpha, max atom move = 1 7.94913e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2633 | 1.2633 | 1.2633 | 0.0 | 74.38 Neigh | 0.21347 | 0.21347 | 0.21347 | 0.0 | 12.57 Comm | 0.066334 | 0.066334 | 0.066334 | 0.0 | 3.91 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.06 Other | | 0.1542 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 198 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385473 -1995.1994 -1995.1994 9585.5653 -1505.2776 1073.165 29188.809 -1995.1994 0 385500 -1995.3237 -1995.3237 2795.9574 3660.1213 1014.373 3713.3778 -1995.3237 0 385600 -1995.3355 -1995.3355 2056.8983 1920.4485 1328.4096 2921.8367 -1995.3355 0 385700 -1995.3359 -1995.3359 -13.265047 -12.187029 -62.50925 34.901137 -1995.3359 0 385800 -1995.3359 -1995.3359 -10.319121 -27.752179 8.5347545 -11.739939 -1995.3359 0 385900 -1995.3359 -1995.3359 0.033189698 0.1240275 0.13343592 -0.15789432 -1995.3359 0 386000 -1995.3359 -1995.3359 -0.033180205 -0.042820408 -0.0091143856 -0.047605822 -1995.3359 0 386100 -1995.3359 -1995.3359 0.01638129 0.011202437 0.023396701 0.014544733 -1995.3359 0 386200 -1995.3359 -1995.3359 -0.00011931124 -0.00028068617 0.00024759805 -0.00032484559 -1995.3359 0 386283 -1995.3359 -1995.3359 8.1574102e-08 2.0672131e-07 1.8265716e-07 -1.4465616e-07 -1995.3359 0 Loop time of 1.43903 on 1 procs for 810 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.19942859 -1995.33591234 -1995.33591234 Force two-norm initial, final = 22.1723 4.9222e-10 Force max component initial, final = 21.0208 1.48963e-10 Final line search alpha, max atom move = 1 1.48963e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0503 | 1.0503 | 1.0503 | 0.0 | 72.98 Neigh | 0.20176 | 0.20176 | 0.20176 | 0.0 | 14.02 Comm | 0.056586 | 0.056586 | 0.056586 | 0.0 | 3.93 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.06 Other | | 0.1293 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 190 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386283 -1994.142 -1994.142 8594.8733 -1758.6907 975.41452 26567.896 -1994.142 0 386300 -1994.2386 -1994.2386 -4582.4007 -8781.9829 -1423.9313 -3541.288 -1994.2386 0 386400 -1994.2537 -1994.2537 -150.96758 -519.27553 52.854351 13.518429 -1994.2537 0 386500 -1994.254 -1994.254 16.165826 43.036535 -14.627859 20.088801 -1994.254 0 386600 -1994.254 -1994.254 -2.6980293 -19.831011 -4.3702239 16.107147 -1994.254 0 386700 -1994.254 -1994.254 -0.88471941 -1.3767905 -0.57161123 -0.70575646 -1994.254 0 386800 -1994.254 -1994.254 -0.065191491 -0.0090649673 -0.88915794 0.70264843 -1994.254 0 386900 -1994.254 -1994.254 0.25340239 0.28813974 0.75840068 -0.28633326 -1994.254 0 386956 -1994.254 -1994.254 0.070224168 -0.13908629 -0.11103752 0.46079631 -1994.254 0 Loop time of 1.21459 on 1 procs for 673 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.14203328 -1994.25402659 -1994.25402659 Force two-norm initial, final = 20.1714 0.000402919 Force max component initial, final = 19.1429 0.000332008 Final line search alpha, max atom move = 1 0.000332008 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85 | 0.85 | 0.85 | 0.0 | 69.98 Neigh | 0.20925 | 0.20925 | 0.20925 | 0.0 | 17.23 Comm | 0.049359 | 0.049359 | 0.049359 | 0.0 | 4.06 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.06 Other | | 0.1051 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 199 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386956 -1993.2437 -1993.2437 7350.4373 -1724.2436 886.1652 22889.39 -1993.2437 0 387000 -1993.3236 -1993.3236 -159.49078 -213.23962 -261.32439 -3.9083246 -1993.3236 0 387100 -1993.3277 -1993.3277 17.389725 -4.8135919 69.927203 -12.944436 -1993.3277 0 387200 -1993.3277 -1993.3277 -6.3930612 24.488042 -35.151673 -8.5155527 -1993.3277 0 387300 -1993.3277 -1993.3277 2.1055756 1.7323123 6.4065459 -1.8221314 -1993.3277 0 387400 -1993.3277 -1993.3277 1.5722172 1.001309 1.8132519 1.9020908 -1993.3277 0 387500 -1993.3277 -1993.3277 0.06825179 0.2465332 0.045363267 -0.087141095 -1993.3277 0 387600 -1993.3277 -1993.3277 0.43885519 0.15952832 0.31364946 0.84338778 -1993.3277 0 387700 -1993.3277 -1993.3277 -0.00094406586 -0.0012268623 -0.0018742383 0.00026890302 -1993.3277 0 387800 -1993.3277 -1993.3277 -4.4871715e-05 0.00026921831 -0.00050060523 9.6771774e-05 -1993.3277 0 387888 -1993.3277 -1993.3277 -6.6398385e-07 -1.1854011e-06 -1.2352056e-06 4.2865517e-07 -1993.3277 0 Loop time of 1.56598 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 = -1993.24370036 -1993.32773285 -1993.32773285 Force two-norm initial, final = 17.3873 2.05774e-09 Force max component initial, final = 16.5001 8.90738e-10 Final line search alpha, max atom move = 1 8.90738e-10 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1942 | 1.1942 | 1.1942 | 0.0 | 76.26 Neigh | 0.16355 | 0.16355 | 0.16355 | 0.0 | 10.44 Comm | 0.060793 | 0.060793 | 0.060793 | 0.0 | 3.88 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.06 Other | | 0.1463 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 161 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387888 -1992.5028 -1992.5028 6025.729 -1711.3642 820.26224 18968.289 -1992.5028 0 387900 -1992.55 -1992.55 179.32541 -404.2605 741.87302 200.36371 -1992.55 0 388000 -1992.5613 -1992.5613 -307.58125 -257.82476 34.719925 -699.63891 -1992.5613 0 388100 -1992.5614 -1992.5614 -5.7335042 16.182579 -60.74608 27.362989 -1992.5614 0 388200 -1992.5614 -1992.5614 -2.6828874 -1.3928562 -2.0696578 -4.586148 -1992.5614 0 388300 -1992.5614 -1992.5614 -2.5075074 -1.0811519 -1.580305 -4.8610654 -1992.5614 0 388400 -1992.5614 -1992.5614 0.74807731 -0.71728987 -0.025962333 2.9874841 -1992.5614 0 388500 -1992.5614 -1992.5614 -0.070048459 -0.10582427 -0.047655082 -0.056666024 -1992.5614 0 388600 -1992.5614 -1992.5614 -0.00012966368 -0.0019225993 -0.0023930421 0.0039266504 -1992.5614 0 388619 -1992.5614 -1992.5614 -5.5461277e-06 0.00043823852 7.646452e-05 -0.00053134142 -1992.5614 0 Loop time of 1.29861 on 1 procs for 731 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.50280409 -1992.56136203 -1992.56136203 Force two-norm initial, final = 14.4253 8.40634e-07 Force max component initial, final = 13.6791 3.83178e-07 Final line search alpha, max atom move = 1 3.83178e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92088 | 0.92088 | 0.92088 | 0.0 | 70.91 Neigh | 0.21025 | 0.21025 | 0.21025 | 0.0 | 16.19 Comm | 0.052669 | 0.052669 | 0.052669 | 0.0 | 4.06 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.06 Other | | 0.1138 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 205 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 : 388619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388619 -1991.9164 -1991.9164 4793.9626 -1392.7026 622.45635 15152.134 -1991.9164 0 388700 -1991.9535 -1991.9535 -467.23153 140.31934 41.073215 -1583.0871 -1991.9535 0 388800 -1991.9539 -1991.9539 -15.431935 -23.567425 -25.847839 3.119459 -1991.9539 0 388900 -1991.9539 -1991.9539 -11.163403 -0.73248518 -24.85588 -7.9018446 -1991.9539 0 389000 -1991.9539 -1991.9539 0.038560535 -1.3762481 1.6667417 -0.17481201 -1991.9539 0 389100 -1991.9539 -1991.9539 -0.20858783 -0.46741105 -0.096160391 -0.062192048 -1991.9539 0 389200 -1991.9539 -1991.9539 -0.16084179 -0.36565411 -0.10851315 -0.0083581025 -1991.9539 0 389300 -1991.9539 -1991.9539 -0.35148143 0.012799883 -0.46871282 -0.59853136 -1991.9539 0 389400 -1991.9539 -1991.9539 -0.092318158 -0.14502208 -0.031054518 -0.10087788 -1991.9539 0 389480 -1991.9539 -1991.9539 -0.0088544318 0.0058263401 -0.015516908 -0.016872727 -1991.9539 0 Loop time of 1.44352 on 1 procs for 861 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.91635317 -1991.95388332 -1991.95388332 Force two-norm initial, final = 11.5139 1.91119e-05 Force max component initial, final = 10.9308 1.21721e-05 Final line search alpha, max atom move = 1 1.21721e-05 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0643 | 1.0643 | 1.0643 | 0.0 | 73.73 Neigh | 0.19239 | 0.19239 | 0.19239 | 0.0 | 13.33 Comm | 0.056816 | 0.056816 | 0.056816 | 0.0 | 3.94 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.06 Other | | 0.129 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 181 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389480 -1991.4806 -1991.4806 3570.5135 -1121.1116 558.04426 11274.608 -1991.4806 0 389500 -1991.4991 -1991.4991 275.46436 -992.07697 -42.998131 1861.4682 -1991.4991 0 389600 -1991.5016 -1991.5016 -19.487187 12.351017 -92.519075 21.706497 -1991.5016 0 389700 -1991.5016 -1991.5016 -8.2831657 -10.93778 -3.8185076 -10.09321 -1991.5016 0 389800 -1991.5016 -1991.5016 -1.8491137 -2.2144043 -2.0491204 -1.2838163 -1991.5016 0 389900 -1991.5016 -1991.5016 -0.021890595 0.019131669 0.002801527 -0.08760498 -1991.5016 0 390000 -1991.5016 -1991.5016 0.060420786 0.063816797 0.12987649 -0.012430928 -1991.5016 0 390100 -1991.5016 -1991.5016 0.017492408 0.020626302 0.0090295991 0.022821323 -1991.5016 0 390200 -1991.5016 -1991.5016 -2.9333959e-05 0.0020420611 -0.0012849947 -0.0008450682 -1991.5016 0 390300 -1991.5016 -1991.5016 -7.3212927e-07 -2.3725562e-06 8.2262361e-07 -6.4645521e-07 -1991.5016 0 390327 -1991.5016 -1991.5016 -4.2842275e-07 -5.0767142e-07 -9.3967054e-07 1.6207372e-07 -1991.5016 0 Loop time of 1.41285 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.48058386 -1991.50164478 -1991.50164478 Force two-norm initial, final = 8.57304 8.02393e-10 Force max component initial, final = 8.13587 6.78206e-10 Final line search alpha, max atom move = 1 6.78206e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0929 | 1.0929 | 1.0929 | 0.0 | 77.36 Neigh | 0.12958 | 0.12958 | 0.12958 | 0.0 | 9.17 Comm | 0.05379 | 0.05379 | 0.05379 | 0.0 | 3.81 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.07 Other | | 0.1354 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 123 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390327 -1991.191 -1991.191 2300.3163 -845.57691 279.7273 7466.7985 -1991.191 0 390400 -1991.2002 -1991.2002 -9.8596997 -34.675008 5.3876915 -0.29178267 -1991.2002 0 390500 -1991.2004 -1991.2004 2.665005 49.411638 -48.79791 7.3812866 -1991.2004 0 390600 -1991.2004 -1991.2004 -1.2534194 -1.2762445 -1.2984761 -1.1855376 -1991.2004 0 390700 -1991.2004 -1991.2004 0.087855173 0.62201572 -0.62399583 0.26554563 -1991.2004 0 390786 -1991.2004 -1991.2004 0.059953764 0.24226649 -0.079880584 0.017475389 -1991.2004 0 Loop time of 0.845744 on 1 procs for 459 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 = -1991.19102137 -1991.20039799 -1991.20039799 Force two-norm initial, final = 5.68108 0.000214014 Force max component initial, final = 5.38928 0.000174887 Final line search alpha, max atom move = 1 0.000174887 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57468 | 0.57468 | 0.57468 | 0.0 | 67.95 Neigh | 0.16516 | 0.16516 | 0.16516 | 0.0 | 19.53 Comm | 0.035051 | 0.035051 | 0.035051 | 0.0 | 4.14 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.06 Other | | 0.07029 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 164 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390786 -1991.0442 -1991.0442 1298.1598 -226.6572 202.93006 3918.2064 -1991.0442 0 390800 -1991.0463 -1991.0463 104.36347 1050.7874 -723.66228 -14.034675 -1991.0463 0 390900 -1991.0467 -1991.0467 -14.491186 -105.53308 61.686636 0.372882 -1991.0467 0 391000 -1991.0467 -1991.0467 7.7670204 12.667627 -4.181247 14.814682 -1991.0467 0 391100 -1991.0467 -1991.0467 0.84551171 3.9007519 -1.565361 0.20114428 -1991.0467 0 391200 -1991.0467 -1991.0467 -0.034332128 -0.4406162 0.12155931 0.2160605 -1991.0467 0 391300 -1991.0467 -1991.0467 -0.25715929 -0.20635347 -0.3259418 -0.23918261 -1991.0467 0 391400 -1991.0467 -1991.0467 -0.0020800368 -0.0024379715 -0.011168998 0.0073668588 -1991.0467 0 391500 -1991.0467 -1991.0467 0.00043437789 0.00039351338 0.00048652538 0.0004230949 -1991.0467 0 391533 -1991.0467 -1991.0467 2.5368158e-07 4.6999219e-06 4.1220347e-06 -8.0609119e-06 -1991.0467 0 Loop time of 1.24586 on 1 procs for 747 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.04422221 -1991.04674517 -1991.04674517 Force two-norm initial, final = 2.96247 6.42317e-08 Force max component initial, final = 2.82843 1.27939e-08 Final line search alpha, max atom move = 1 1.27939e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95272 | 0.95272 | 0.95272 | 0.0 | 76.47 Neigh | 0.12736 | 0.12736 | 0.12736 | 0.0 | 10.22 Comm | 0.047598 | 0.047598 | 0.047598 | 0.0 | 3.82 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.06 Other | | 0.1173 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 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 : 391533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391533 -1991.0392 -1991.0392 17.069556 -43.940609 -8.6631389 103.81242 -1991.0392 0 391600 -1991.0392 -1991.0392 1.5944775 2.7033456 1.5594659 0.52062097 -1991.0392 0 391700 -1991.0392 -1991.0392 0.04479956 0.42819975 -0.21550913 -0.078291942 -1991.0392 0 391800 -1991.0392 -1991.0392 -0.0008456015 0.00022303333 -0.0015204123 -0.0012394256 -1991.0392 0 391900 -1991.0392 -1991.0392 8.2791526e-05 8.8438656e-05 8.0116467e-05 7.9819455e-05 -1991.0392 0 392000 -1991.0392 -1991.0392 8.6237666e-08 -1.9629016e-08 1.2102663e-07 1.5731538e-07 -1991.0392 0 392017 -1991.0392 -1991.0392 1.3284932e-07 1.8947476e-07 2.602538e-08 1.8304782e-07 -1991.0392 0 Loop time of 0.741978 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 = -1991.03920161 -1991.03920691 -1991.03920691 Force two-norm initial, final = 0.0928278 2.15869e-10 Force max component initial, final = 0.074945 1.36787e-10 Final line search alpha, max atom move = 1 1.36787e-10 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62363 | 0.62363 | 0.62363 | 0.0 | 84.05 Neigh | 0.013611 | 0.013611 | 0.013611 | 0.0 | 1.83 Comm | 0.02672 | 0.02672 | 0.02672 | 0.0 | 3.60 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.07 Other | | 0.07737 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 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 : 392017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392017 -1991.1756 -1991.1756 -964.29756 424.1483 -86.990823 -3230.0501 -1991.1756 0 392100 -1991.1775 -1991.1775 -232.43536 -358.27541 -210.54771 -128.48297 -1991.1775 0 392200 -1991.1775 -1991.1775 -1.9245598 -0.71906605 -1.883309 -3.1713044 -1991.1775 0 392300 -1991.1775 -1991.1775 5.4182888 7.546846 3.7482704 4.95975 -1991.1775 0 392400 -1991.1775 -1991.1775 -0.23021557 -0.65089231 0.20271629 -0.2424707 -1991.1775 0 392500 -1991.1775 -1991.1775 -0.000779903 -0.0010648136 -0.00066183443 -0.00061306101 -1991.1775 0 392600 -1991.1775 -1991.1775 -1.1763299e-06 -1.9303356e-06 -1.4161297e-06 -1.8252435e-07 -1991.1775 0 392641 -1991.1775 -1991.1775 6.7819149e-07 3.4238623e-07 1.2506987e-06 4.4148953e-07 -1991.1775 0 Loop time of 1.03707 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.17563239 -1991.1775092 -1991.1775092 Force two-norm initial, final = 2.4637 1.01549e-09 Force max component initial, final = 2.33186 9.02862e-10 Final line search alpha, max atom move = 1 9.02862e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80542 | 0.80542 | 0.80542 | 0.0 | 77.66 Neigh | 0.091411 | 0.091411 | 0.091411 | 0.0 | 8.81 Comm | 0.039496 | 0.039496 | 0.039496 | 0.0 | 3.81 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.06 Other | | 0.09994 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62482 ave 62482 max 62482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62482 Ave neighs/atom = 538.638 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 : 392641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392641 -1991.4547 -1991.4547 -2056.2608 752.44821 -244.49749 -6676.7331 -1991.4547 0 392700 -1991.4623 -1991.4623 -398.99683 -274.94511 -238.06715 -683.97824 -1991.4623 0 392800 -1991.4627 -1991.4627 -7.9363338 -8.6343077 -9.5752808 -5.599413 -1991.4627 0 392900 -1991.4627 -1991.4627 -21.807853 -36.853018 9.8291922 -38.399734 -1991.4627 0 393000 -1991.4627 -1991.4627 -0.18161386 -0.26185232 -0.24717903 -0.03581023 -1991.4627 0 393021 -1991.4627 -1991.4627 0.34927835 0.47918232 0.58954951 -0.020896769 -1991.4627 0 Loop time of 0.7253 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 = -1991.45465136 -1991.46269589 -1991.46269589 Force two-norm initial, final = 5.07829 0.000567937 Force max component initial, final = 4.81982 0.000425533 Final line search alpha, max atom move = 1 0.000425533 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48741 | 0.48741 | 0.48741 | 0.0 | 67.20 Neigh | 0.14632 | 0.14632 | 0.14632 | 0.0 | 20.17 Comm | 0.030164 | 0.030164 | 0.030164 | 0.0 | 4.16 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.06 Other | | 0.06089 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62428 ave 62428 max 62428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62428 Ave neighs/atom = 538.172 Neighbor list builds = 140 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393021 -1991.8794 -1991.8794 -3153.4413 945.37411 -405.57737 -10000.121 -1991.8794 0 393100 -1991.8976 -1991.8976 51.625387 58.34278 62.920194 33.613187 -1991.8976 0 393200 -1991.8978 -1991.8978 6.9392399 1.7153384 14.731224 4.3711579 -1991.8978 0 393300 -1991.8978 -1991.8978 -9.9524891 -28.028842 -2.1770021 0.34837645 -1991.8978 0 393400 -1991.8978 -1991.8978 0.49194979 0.71582173 0.1602826 0.59974505 -1991.8978 0 393500 -1991.8978 -1991.8978 -0.088170461 -0.1097036 -0.16028995 0.0054821735 -1991.8978 0 393600 -1991.8978 -1991.8978 -0.0064990871 -0.0072652665 -0.010012071 -0.0022199239 -1991.8978 0 393700 -1991.8978 -1991.8978 -0.0032977494 -0.006905042 0.0014658586 -0.0044540648 -1991.8978 0 393744 -1991.8978 -1991.8978 4.4321731e-05 -0.00025732137 -0.00052231055 0.00091259711 -1991.8978 0 Loop time of 1.24518 on 1 procs for 723 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.87939264 -1991.89781478 -1991.89781478 Force two-norm initial, final = 7.5957 2.37641e-06 Force max component initial, final = 7.21793 6.58698e-07 Final line search alpha, max atom move = 1 6.58698e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92084 | 0.92084 | 0.92084 | 0.0 | 73.95 Neigh | 0.15973 | 0.15973 | 0.15973 | 0.0 | 12.83 Comm | 0.049543 | 0.049543 | 0.049543 | 0.0 | 3.98 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.06 Other | | 0.1141 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62445 ave 62445 max 62445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62445 Ave neighs/atom = 538.319 Neighbor list builds = 150 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393744 -1992.4542 -1992.4542 -4214.2035 1129.021 -542.40414 -13229.227 -1992.4542 0 393800 -1992.486 -1992.486 -201.87387 -210.71454 -119.84753 -275.05954 -1992.486 0 393900 -1992.4871 -1992.4871 43.9667 48.336421 29.560839 54.002838 -1992.4871 0 394000 -1992.4871 -1992.4871 0.42338151 7.1387833 -0.24116168 -5.6274771 -1992.4871 0 394100 -1992.4871 -1992.4871 1.6372216 2.3222429 0.57316472 2.0162573 -1992.4871 0 394200 -1992.4871 -1992.4871 3.336838 4.3716229 3.1718499 2.4670411 -1992.4871 0 394300 -1992.4871 -1992.4871 0.0034947249 -0.14966873 -0.20014887 0.36030177 -1992.4871 0 394400 -1992.4871 -1992.4871 -0.00073257476 -0.0060134791 0.0046951279 -0.00087937302 -1992.4871 0 394500 -1992.4871 -1992.4871 0.00049651688 -0.00062782059 0.0017312648 0.0003861064 -1992.4871 0 394600 -1992.4871 -1992.4871 1.4151766e-07 1.0000385e-07 6.4680983e-07 -3.2226069e-07 -1992.4871 0 394628 -1992.4871 -1992.4871 1.1049918e-06 1.6479668e-06 8.1500952e-07 8.519992e-07 -1992.4871 0 Loop time of 1.53367 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.45417684 -1992.48710344 -1992.48710344 Force two-norm initial, final = 10.0437 1.47842e-09 Force max component initial, final = 9.54668 1.18887e-09 Final line search alpha, max atom move = 1 1.18887e-09 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1689 | 1.1689 | 1.1689 | 0.0 | 76.22 Neigh | 0.15741 | 0.15741 | 0.15741 | 0.0 | 10.26 Comm | 0.058747 | 0.058747 | 0.058747 | 0.0 | 3.83 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.06 Other | | 0.1475 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 Neighbor list builds = 148 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 : 394628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394628 -1993.1831 -1993.1831 -5231.3344 1346.8498 -707.97058 -16332.883 -1993.1831 0 394700 -1993.2335 -1993.2335 -71.693745 -804.72127 660.30796 -70.667932 -1993.2335 0 394800 -1993.2344 -1993.2344 -33.86689 16.087733 -50.386016 -67.302386 -1993.2344 0 394900 -1993.2344 -1993.2344 3.8441451 2.0416958 7.1827175 2.308022 -1993.2344 0 395000 -1993.2344 -1993.2344 2.39974 10.296511 3.0130721 -6.1103632 -1993.2344 0 395100 -1993.2344 -1993.2344 0.020755819 0.31399256 0.32982368 -0.58154879 -1993.2344 0 395200 -1993.2344 -1993.2344 -0.11671943 -0.0059226152 -0.24406614 -0.10016955 -1993.2344 0 395300 -1993.2344 -1993.2344 -0.010510522 -0.032941494 -0.0049627257 0.0063726548 -1993.2344 0 395400 -1993.2344 -1993.2344 0.00034460115 0.00050772243 0.00038884115 0.00013723986 -1993.2344 0 395500 -1993.2344 -1993.2344 -4.1013889e-08 -1.8762932e-08 -6.1458034e-08 -4.2820702e-08 -1993.2344 0 395600 -1993.2344 -1993.2344 7.23104e-08 1.7395647e-07 -1.5823433e-08 5.8798162e-08 -1993.2344 0 395602 -1993.2344 -1993.2344 -1.4277335e-11 -1.1574083e-08 5.3414714e-09 6.1897796e-09 -1993.2344 0 Loop time of 1.63275 on 1 procs for 974 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.18314535 -1993.23444195 -1993.23444195 Force two-norm initial, final = 12.4026 1.90162e-11 Force max component initial, final = 11.7831 8.34678e-12 Final line search alpha, max atom move = 1 8.34678e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2476 | 1.2476 | 1.2476 | 0.0 | 76.41 Neigh | 0.16602 | 0.16602 | 0.16602 | 0.0 | 10.17 Comm | 0.063164 | 0.063164 | 0.063164 | 0.0 | 3.87 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.06 Other | | 0.1547 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 155 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395602 -1994.0687 -1994.0687 -6299.9478 1349.7413 -878.25444 -19371.33 -1994.0687 0 395700 -1994.1412 -1994.1412 58.836598 -292.36182 -502.58799 971.4596 -1994.1412 0 395800 -1994.142 -1994.142 -51.207393 -102.40805 -60.660544 9.446412 -1994.142 0 395900 -1994.142 -1994.142 -52.926431 -56.253053 -5.9859003 -96.540338 -1994.142 0 396000 -1994.142 -1994.142 6.0009057 15.043149 7.5708351 -4.6112666 -1994.142 0 396100 -1994.142 -1994.142 0.94391662 -1.6987401 1.7300861 2.8004039 -1994.142 0 396200 -1994.142 -1994.142 0.5151324 0.46729958 0.5742886 0.50380901 -1994.142 0 396300 -1994.142 -1994.142 0.42741123 0.38171696 0.72406226 0.17645447 -1994.142 0 396336 -1994.142 -1994.142 0.30878973 0.29185975 0.23061376 0.40389567 -1994.142 0 Loop time of 1.28875 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 = -1994.06874437 -1994.14200591 -1994.14200591 Force two-norm initial, final = 14.6971 0.00040728 Force max component initial, final = 13.9704 0.000291287 Final line search alpha, max atom move = 1 0.000291287 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93506 | 0.93506 | 0.93506 | 0.0 | 72.56 Neigh | 0.18515 | 0.18515 | 0.18515 | 0.0 | 14.37 Comm | 0.051351 | 0.051351 | 0.051351 | 0.0 | 3.98 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.06 Other | | 0.1163 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 180 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396336 -1995.1092 -1995.1092 -7069.7993 1487.3069 -837.43857 -21859.266 -1995.1092 0 396400 -1995.2038 -1995.2038 992.17951 751.51104 1627.7038 597.32374 -1995.2038 0 396500 -1995.2055 -1995.2055 -151.43697 -248.17978 -123.72337 -82.407756 -1995.2055 0 396600 -1995.2055 -1995.2055 -18.596632 -27.543073 -8.1770476 -20.069776 -1995.2055 0 396700 -1995.2055 -1995.2055 0.11278696 -11.701704 5.7014132 6.3386517 -1995.2055 0 396800 -1995.2055 -1995.2055 -0.22501342 -1.1011713 -0.38258194 0.80871296 -1995.2055 0 396900 -1995.2055 -1995.2055 -0.20576987 -0.17833703 -0.31274468 -0.12622791 -1995.2055 0 397000 -1995.2055 -1995.2055 -0.0038548431 0.013346983 -0.0044559484 -0.020455564 -1995.2055 0 397100 -1995.2055 -1995.2055 -1.8458606e-05 -0.00018846465 -2.2867948e-05 0.00015595678 -1995.2055 0 397200 -1995.2055 -1995.2055 -1.2985218e-06 -6.1550016e-05 6.1743432e-05 -4.088981e-06 -1995.2055 0 397300 -1995.2055 -1995.2055 -1.4885494e-07 -1.8010153e-07 -2.0790941e-07 -5.8553862e-08 -1995.2055 0 397376 -1995.2055 -1995.2055 5.9321343e-08 1.4648204e-07 3.607715e-08 -4.5951641e-09 -1995.2055 0 Loop time of 1.75888 on 1 procs for 1040 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.10920184 -1995.20553912 -1995.20553912 Force two-norm initial, final = 16.5951 1.20848e-10 Force max component initial, final = 15.7582 1.05542e-10 Final line search alpha, max atom move = 1 1.05542e-10 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3265 | 1.3265 | 1.3265 | 0.0 | 75.42 Neigh | 0.19921 | 0.19921 | 0.19921 | 0.0 | 11.33 Comm | 0.068247 | 0.068247 | 0.068247 | 0.0 | 3.88 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.06 Other | | 0.1636 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 190 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397376 -1996.2883 -1996.2883 -7887.1711 1244.4762 -881.90797 -24024.081 -1996.2883 0 397400 -1996.3935 -1996.3935 -967.75732 -1627.1148 -1482.4661 206.30901 -1996.3935 0 397500 -1996.4058 -1996.4058 -32.433556 -75.103352 -71.507502 49.310186 -1996.4058 0 397600 -1996.4058 -1996.4058 3.9271087 10.567545 -1.9510869 3.1648679 -1996.4058 0 397700 -1996.4059 -1996.4059 -1.8808532 -4.7070949 -2.6182679 1.6828031 -1996.4059 0 397800 -1996.4059 -1996.4059 -0.29289276 -0.45409656 -0.44379524 0.019213531 -1996.4059 0 397900 -1996.4059 -1996.4059 0.2195443 -0.26200653 0.14345072 0.7771887 -1996.4059 0 397923 -1996.4059 -1996.4059 0.19173499 -0.75877945 0.87862097 0.45536344 -1996.4059 0 Loop time of 1.06432 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 = -1996.28830536 -1996.40585984 -1996.40585984 Force two-norm initial, final = 18.225 0.00117395 Force max component initial, final = 17.3109 0.000632828 Final line search alpha, max atom move = 1 0.000632828 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70476 | 0.70476 | 0.70476 | 0.0 | 66.22 Neigh | 0.22491 | 0.22491 | 0.22491 | 0.0 | 21.13 Comm | 0.044755 | 0.044755 | 0.044755 | 0.0 | 4.21 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.05 Other | | 0.08919 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 214 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397923 -1997.5656 -1997.5656 -8297.8695 877.05728 -797.66857 -24972.997 -1997.5656 0 398000 -1997.694 -1997.694 703.1055 -206.12823 1707.8063 607.63845 -1997.694 0 398100 -1997.6962 -1997.6962 -13.255877 -141.31376 47.493759 54.052375 -1997.6962 0 398200 -1997.6963 -1997.6963 -9.0171909 18.136703 -43.201434 -1.9868416 -1997.6963 0 398300 -1997.6963 -1997.6963 29.128426 -3.8617427 31.976369 59.27065 -1997.6963 0 398400 -1997.6963 -1997.6963 -1.98197 1.8282949 1.8713236 -9.6455283 -1997.6963 0 398500 -1997.6963 -1997.6963 0.1485017 0.12366866 0.11514159 0.20669485 -1997.6963 0 398600 -1997.6963 -1997.6963 -0.069823325 -0.089203923 -0.29495346 0.17468741 -1997.6963 0 398700 -1997.6963 -1997.6963 0.00026109586 -0.00067837125 0.00025364668 0.0012080121 -1997.6963 0 398800 -1997.6963 -1997.6963 1.9636496e-05 9.7893564e-05 3.5700432e-06 -4.2554119e-05 -1997.6963 0 398830 -1997.6963 -1997.6963 6.8777833e-06 -1.3329719e-05 2.2499969e-05 1.1463099e-05 -1997.6963 0 Loop time of 1.61729 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.56555088 -1997.69631599 -1997.69631599 Force two-norm initial, final = 18.954 2.52466e-08 Force max component initial, final = 17.9858 1.61975e-08 Final line search alpha, max atom move = 1 1.61975e-08 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1758 | 1.1758 | 1.1758 | 0.0 | 72.70 Neigh | 0.22869 | 0.22869 | 0.22869 | 0.0 | 14.14 Comm | 0.064625 | 0.064625 | 0.064625 | 0.0 | 4.00 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.06 Other | | 0.147 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 226 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398830 -1998.8635 -1998.8635 -8322.3479 258.41572 -619.03813 -24606.421 -1998.8635 0 398900 -1998.9901 -1998.9901 -614.43492 -430.78736 -358.88331 -1053.6341 -1998.9901 0 399000 -1998.9918 -1998.9918 -64.587414 -26.73955 -129.95884 -37.063851 -1998.9918 0 399100 -1998.9918 -1998.9918 6.5635072 24.674247 41.617806 -46.601532 -1998.9918 0 399200 -1998.9918 -1998.9918 0.89212161 3.2530959 0.91688192 -1.493613 -1998.9918 0 399300 -1998.9918 -1998.9918 -0.20333721 -0.29171229 -0.30496004 -0.01333928 -1998.9918 0 399357 -1998.9918 -1998.9918 0.0093792523 -0.010719598 -0.0024145652 0.04127192 -1998.9918 0 Loop time of 0.978617 on 1 procs for 527 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.86349807 -1998.99182747 -1998.99182747 Force two-norm initial, final = 18.6737 3.09404e-05 Force max component initial, final = 17.7128 2.97115e-05 Final line search alpha, max atom move = 1 2.97115e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67277 | 0.67277 | 0.67277 | 0.0 | 68.75 Neigh | 0.17948 | 0.17948 | 0.17948 | 0.0 | 18.34 Comm | 0.040311 | 0.040311 | 0.040311 | 0.0 | 4.12 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.06 Other | | 0.0854 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 172 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399357 -2000.0546 -2000.0546 -7304.1255 -348.50299 51.542311 -21615.416 -2000.0546 0 399400 -2000.152 -2000.152 -347.12258 958.1389 -1418.3068 -581.19982 -2000.152 0 399500 -2000.1561 -2000.1561 -0.090744663 4.5191151 113.17519 -117.96654 -2000.1561 0 399600 -2000.1563 -2000.1563 28.959541 -9.9534083 -7.6489781 104.48101 -2000.1563 0 399700 -2000.1563 -2000.1563 -10.983785 -22.685366 -8.8109798 -1.4550086 -2000.1563 0 399800 -2000.1563 -2000.1563 -5.6992538 -13.550404 3.5931297 -7.1404868 -2000.1563 0 399900 -2000.1563 -2000.1563 0.10739143 -0.056684609 0.22128209 0.15757682 -2000.1563 0 400000 -2000.1563 -2000.1563 0.0095166437 0.013358603 0.0013289102 0.013862418 -2000.1563 0 400100 -2000.1563 -2000.1563 6.8938818e-06 0.0013723051 0.0030663741 -0.0044179976 -2000.1563 0 400195 -2000.1563 -2000.1563 4.2338813e-08 7.7681264e-08 2.2046211e-07 -1.7112693e-07 -2000.1563 0 Loop time of 1.47149 on 1 procs for 838 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.05462118 -2000.15627779 -2000.15627779 Force two-norm initial, final = 16.4316 3.09165e-10 Force max component initial, final = 15.5522 1.5856e-10 Final line search alpha, max atom move = 1 1.5856e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0471 | 1.0471 | 1.0471 | 0.0 | 71.16 Neigh | 0.23553 | 0.23553 | 0.23553 | 0.0 | 16.01 Comm | 0.059721 | 0.059721 | 0.059721 | 0.0 | 4.06 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.06 Other | | 0.1281 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 230 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400195 -2000.9598 -2000.9598 -5472.8622 -1269.3048 784.35527 -15933.637 -2000.9598 0 400200 -2000.9954 -2000.9954 -5652.097 -3872.8168 -2795.356 -10288.118 -2000.9954 0 400300 -2001.014 -2001.014 -646.2772 -113.66278 -433.58082 -1391.588 -2001.014 0 400400 -2001.0141 -2001.0141 -20.313937 27.389421 -65.208314 -23.122918 -2001.0141 0 400500 -2001.0141 -2001.0141 -2.465207 0.16628565 14.947728 -22.509635 -2001.0141 0 400600 -2001.0141 -2001.0141 1.4161135 1.1243344 0.12482062 2.9991855 -2001.0141 0 400700 -2001.0141 -2001.0141 0.10760119 -0.13317759 -1.1452514 1.6012325 -2001.0141 0 400800 -2001.0141 -2001.0141 0.11585636 0.50230885 -0.47378464 0.31904489 -2001.0141 0 400900 -2001.0141 -2001.0141 -0.010188722 -0.013932018 -0.0041132163 -0.012520933 -2001.0141 0 401000 -2001.0141 -2001.0141 -2.323309e-05 -2.4306054e-05 -1.5320807e-05 -3.0072409e-05 -2001.0141 0 401100 -2001.0141 -2001.0141 -7.1937111e-07 -1.5522256e-06 -2.8820252e-07 -3.1768524e-07 -2001.0141 0 401102 -2001.0141 -2001.0141 -8.3420982e-08 -4.1887601e-08 -8.277483e-08 -1.2560052e-07 -2001.0141 0 Loop time of 1.61142 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.95976734 -2001.0141303 -2001.0141303 Force two-norm initial, final = 12.1703 1.65989e-10 Force max component initial, final = 11.4594 9.03374e-11 Final line search alpha, max atom move = 1 9.03374e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1864 | 1.1864 | 1.1864 | 0.0 | 73.62 Neigh | 0.20865 | 0.20865 | 0.20865 | 0.0 | 12.95 Comm | 0.064032 | 0.064032 | 0.064032 | 0.0 | 3.97 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.06 Other | | 0.1511 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 198 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401102 -2001.3941 -2001.3941 -2661.5156 -2255.1397 1691.9058 -7421.3128 -2001.3941 0 401200 -2001.4053 -2001.4053 -449.5095 -394.86757 -498.074 -455.58693 -2001.4053 0 401300 -2001.4054 -2001.4054 -21.794728 -129.38568 82.623701 -18.622202 -2001.4054 0 401400 -2001.4054 -2001.4054 2.0843927 -0.31805718 6.360057 0.21117826 -2001.4054 0 401500 -2001.4054 -2001.4054 -0.058253119 -0.73224258 0.24484981 0.3126334 -2001.4054 0 401600 -2001.4054 -2001.4054 0.0043158978 0.021756427 0.084243634 -0.093052368 -2001.4054 0 401700 -2001.4054 -2001.4054 -0.0054482988 0.0015582786 -0.0069078195 -0.010995355 -2001.4054 0 401800 -2001.4054 -2001.4054 -0.033417784 -0.033557912 -0.037549154 -0.029146287 -2001.4054 0 401900 -2001.4054 -2001.4054 7.9301179e-07 1.0910454e-06 -7.0704631e-07 1.9950363e-06 -2001.4054 0 402000 -2001.4054 -2001.4054 2.6115787e-07 6.9932429e-07 1.2932401e-07 -4.5174675e-08 -2001.4054 0 402041 -2001.4054 -2001.4054 6.9224943e-08 1.2415295e-07 1.6321841e-08 6.7200041e-08 -2001.4054 0 Loop time of 1.5339 on 1 procs for 939 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.39406253 -2001.40539529 -2001.40539529 Force two-norm initial, final = 5.99823 1.09088e-10 Force max component initial, final = 5.3358 8.92544e-11 Final line search alpha, max atom move = 1 8.92544e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.166 | 1.166 | 1.166 | 0.0 | 76.01 Neigh | 0.165 | 0.165 | 0.165 | 0.0 | 10.76 Comm | 0.059472 | 0.059472 | 0.059472 | 0.0 | 3.88 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.06 Other | | 0.1423 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 150 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402041 -2001.272 -2001.272 727.81341 -3163.397 2704.1424 2642.6948 -2001.272 0 402100 -2001.2737 -2001.2737 -27.387407 8.6967812 -7.9865384 -82.872462 -2001.2737 0 402200 -2001.2737 -2001.2737 0.23671614 0.46494414 0.54730796 -0.30210368 -2001.2737 0 402300 -2001.2737 -2001.2737 0.51820025 -0.28577473 0.94908329 0.89129218 -2001.2737 0 402400 -2001.2737 -2001.2737 -0.071070272 -0.053800019 0.04525721 -0.20466801 -2001.2737 0 402500 -2001.2737 -2001.2737 0.0096347181 -0.046604052 0.13027499 -0.054766784 -2001.2737 0 402558 -2001.2737 -2001.2737 -0.0083383472 -0.0056529681 -0.0060723741 -0.0132897 -2001.2737 0 Loop time of 0.82161 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.27200434 -2001.27369137 -2001.27369137 Force two-norm initial, final = 3.60913 1.85395e-05 Force max component initial, final = 2.27413 9.55357e-06 Final line search alpha, max atom move = 1 9.55357e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64418 | 0.64418 | 0.64418 | 0.0 | 78.40 Neigh | 0.06743 | 0.06743 | 0.06743 | 0.0 | 8.21 Comm | 0.031049 | 0.031049 | 0.031049 | 0.0 | 3.78 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.07 Other | | 0.07825 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 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 : 402558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402558 -2000.6733 -2000.6733 4057.2225 -3344.7851 3539.4125 11977.04 -2000.6733 0 402600 -2000.6989 -2000.6989 -214.78121 91.035072 442.80326 -1178.1819 -2000.6989 0 402700 -2000.7004 -2000.7004 48.005173 39.812971 46.038415 58.164134 -2000.7004 0 402800 -2000.7004 -2000.7004 -23.510609 -17.604305 -36.877997 -16.049526 -2000.7004 0 402900 -2000.7004 -2000.7004 -4.2577326 5.6263336 -19.381762 0.98223088 -2000.7004 0 403000 -2000.7004 -2000.7004 0.96266056 -3.7523651 2.7442238 3.896123 -2000.7004 0 403100 -2000.7004 -2000.7004 0.67126345 1.1476615 0.1424331 0.72369574 -2000.7004 0 403200 -2000.7004 -2000.7004 -1.3843432 -1.6054273 -0.408856 -2.1387464 -2000.7004 0 403300 -2000.7004 -2000.7004 0.014180707 0.018531479 0.030510529 -0.0064998861 -2000.7004 0 403400 -2000.7004 -2000.7004 0.02638514 0.033409375 0.029268804 0.016477241 -2000.7004 0 403415 -2000.7004 -2000.7004 -0.0016776954 -0.0025305052 -0.0014568444 -0.0010457367 -2000.7004 0 Loop time of 1.4733 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.67328243 -2000.70041441 -2000.70041441 Force two-norm initial, final = 9.76221 2.54283e-06 Force max component initial, final = 8.61045 1.81986e-06 Final line search alpha, max atom move = 1 1.81986e-06 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1041 | 1.1041 | 1.1041 | 0.0 | 74.94 Neigh | 0.1739 | 0.1739 | 0.1739 | 0.0 | 11.80 Comm | 0.057208 | 0.057208 | 0.057208 | 0.0 | 3.88 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.06 Other | | 0.137 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 168 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 : 403415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403415 -1999.7904 -1999.7904 6171.9726 -3715.8678 3898.3829 18333.403 -1999.7904 0 403500 -1999.8498 -1999.8498 598.99017 -2815.4497 1220.6983 3391.7219 -1999.8498 0 403600 -1999.8504 -1999.8504 0.63079622 -15.197496 -2.0115453 19.10143 -1999.8504 0 403700 -1999.8505 -1999.8505 -4.265096 3.1122614 -1.3757124 -14.531837 -1999.8505 0 403800 -1999.8505 -1999.8505 1.8536536 4.7890946 0.84086853 -0.069002237 -1999.8505 0 403900 -1999.8505 -1999.8505 -0.95762518 -1.9794204 -1.2973526 0.40389745 -1999.8505 0 404000 -1999.8505 -1999.8505 0.10473038 0.023741265 0.54512477 -0.25467491 -1999.8505 0 404100 -1999.8505 -1999.8505 -0.095530876 -0.089840031 -0.090682036 -0.10607056 -1999.8505 0 404200 -1999.8505 -1999.8505 -0.00010290034 -0.00054835617 -0.00046025069 0.00069990584 -1999.8505 0 404274 -1999.8505 -1999.8505 1.0646535e-07 9.2944846e-07 -1.3314319e-06 7.2137952e-07 -1999.8505 0 Loop time of 1.45768 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 = -1999.79040569 -1999.85045888 -1999.85045888 Force two-norm initial, final = 14.463 1.28608e-09 Force max component initial, final = 13.1827 9.57554e-10 Final line search alpha, max atom move = 1 9.57554e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0964 | 1.0964 | 1.0964 | 0.0 | 75.21 Neigh | 0.16792 | 0.16792 | 0.16792 | 0.0 | 11.52 Comm | 0.056781 | 0.056781 | 0.056781 | 0.0 | 3.90 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.06 Other | | 0.1355 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 158 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404274 -1999.1024 -1999.1024 5298.9582 1229.94 -464.49612 15131.431 -1999.1024 0 404300 -1999.14 -1999.14 -872.16055 -629.3085 -584.07412 -1403.099 -1999.14 0 404400 -1999.1431 -1999.1431 -77.486766 86.437365 -7.8666692 -311.03099 -1999.1431 0 404500 -1999.1431 -1999.1431 15.45211 16.71369 -16.448494 46.091136 -1999.1431 0 404600 -1999.1431 -1999.1431 -2.3460434 0.71284325 1.7098986 -9.460872 -1999.1431 0 404700 -1999.1431 -1999.1431 2.126717 2.8221849 -1.3691695 4.9271356 -1999.1431 0 404800 -1999.1431 -1999.1431 -0.13237136 -0.14099656 -0.1966723 -0.059445214 -1999.1431 0 404900 -1999.1431 -1999.1431 -0.005495194 -0.0084500653 -0.0054148188 -0.0026206979 -1999.1431 0 405000 -1999.1431 -1999.1431 5.1660695e-06 -0.00042130096 0.00022828647 0.0002085127 -1999.1431 0 405057 -1999.1431 -1999.1431 -3.4671892e-07 -5.4326667e-07 7.4550955e-08 -5.7144104e-07 -1999.1431 0 Loop time of 1.34397 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.10240923 -1999.14308585 -1999.14308585 Force two-norm initial, final = 11.534 5.88103e-10 Force max component initial, final = 10.8835 4.11001e-10 Final line search alpha, max atom move = 1 4.11001e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0013 | 1.0013 | 1.0013 | 0.0 | 74.50 Neigh | 0.16412 | 0.16412 | 0.16412 | 0.0 | 12.21 Comm | 0.05272 | 0.05272 | 0.05272 | 0.0 | 3.92 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.06 Other | | 0.1248 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 158 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405057 -1998.0406 -1998.0406 7569.7 -3156.1978 3278.5799 22586.718 -1998.0406 0 405100 -1998.123 -1998.123 -674.56436 -2564.6297 1211.3361 -670.39942 -1998.123 0 405200 -1998.1283 -1998.1283 -356.46983 -23.177542 -731.1585 -315.07344 -1998.1283 0 405300 -1998.1283 -1998.1283 -6.9368272 29.350751 -25.923509 -24.237724 -1998.1283 0 405400 -1998.1284 -1998.1284 -4.9916105 -3.557743 -8.1969054 -3.2201831 -1998.1284 0 405500 -1998.1284 -1998.1284 -2.394117 -4.2973093 2.1480391 -5.0330807 -1998.1284 0 405600 -1998.1284 -1998.1284 -0.0046406062 8.5141151e-05 -0.017759243 0.0037522837 -1998.1284 0 405700 -1998.1284 -1998.1284 -0.00022372596 0.00047751163 -0.0007622556 -0.00038643391 -1998.1284 0 405800 -1998.1284 -1998.1284 -4.9826757e-07 -1.109018e-05 1.1202942e-05 -1.6075643e-06 -1998.1284 0 405900 -1998.1284 -1998.1284 1.1574548e-08 1.9209379e-08 -1.8010235e-08 3.3524501e-08 -1998.1284 0 405901 -1998.1284 -1998.1284 -2.3587844e-10 -3.7367495e-09 1.4746446e-08 -1.1717331e-08 -1998.1284 0 Loop time of 1.47244 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 = -1998.04059702 -1998.12835513 -1998.12835513 Force two-norm initial, final = 17.4741 2.35401e-11 Force max component initial, final = 16.25 1.06125e-11 Final line search alpha, max atom move = 1 1.06125e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0728 | 1.0728 | 1.0728 | 0.0 | 72.86 Neigh | 0.2069 | 0.2069 | 0.2069 | 0.0 | 14.05 Comm | 0.058464 | 0.058464 | 0.058464 | 0.0 | 3.97 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.06 Other | | 0.1332 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 204 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405901 -1997.0756 -1997.0756 7535.5376 -2726.567 2978.9057 22354.274 -1997.0756 0 406000 -1997.158 -1997.158 -40.869367 -38.201078 -8.6814606 -75.725563 -1997.158 0 406100 -1997.1582 -1997.1582 42.849794 1.9694251 49.199242 77.380715 -1997.1582 0 406200 -1997.1582 -1997.1582 -2.4923541 8.1688202 -3.4928095 -12.153073 -1997.1582 0 406300 -1997.1582 -1997.1582 -2.0277972 1.5885084 -3.6259228 -4.0459772 -1997.1582 0 406400 -1997.1582 -1997.1582 0.10550164 0.18650816 -0.00741826 0.13741502 -1997.1582 0 406500 -1997.1582 -1997.1582 -0.0012325468 -0.011815903 0.013127505 -0.0050092422 -1997.1582 0 406577 -1997.1582 -1997.1582 -1.8748358e-05 -0.00021678696 6.3752084e-05 9.6789805e-05 -1997.1582 0 Loop time of 1.21754 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.07556919 -1997.15819936 -1997.15819936 Force two-norm initial, final = 17.1942 2.97298e-07 Force max component initial, final = 16.0888 1.56101e-07 Final line search alpha, max atom move = 1 1.56101e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88222 | 0.88222 | 0.88222 | 0.0 | 72.46 Neigh | 0.1743 | 0.1743 | 0.1743 | 0.0 | 14.32 Comm | 0.048904 | 0.048904 | 0.048904 | 0.0 | 4.02 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.06 Other | | 0.1113 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 159 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406577 -1996.2292 -1996.2292 6565.2966 -2606.7855 2516.278 19786.397 -1996.2292 0 406600 -1996.2893 -1996.2893 -45.257736 -394.02479 -216.50434 474.75592 -1996.2893 0 406700 -1996.2949 -1996.2949 -75.710576 64.246898 -88.491218 -202.88741 -1996.2949 0 406800 -1996.295 -1996.295 -19.098569 -13.611017 -5.8282351 -37.856453 -1996.295 0 406900 -1996.295 -1996.295 -1.031057 6.3691414 -7.3448021 -2.1175103 -1996.295 0 407000 -1996.295 -1996.295 0.71165414 2.0776622 1.6806013 -1.623301 -1996.295 0 407100 -1996.295 -1996.295 -1.3656194 -1.4081254 -1.1459563 -1.5427766 -1996.295 0 407200 -1996.295 -1996.295 -0.043817794 -0.20401912 -0.13833071 0.21089645 -1996.295 0 407300 -1996.295 -1996.295 -0.035927218 0.10497901 -0.048850099 -0.16391056 -1996.295 0 407400 -1996.295 -1996.295 -8.1370498e-05 -0.00019190906 8.9751643e-05 -0.00014195408 -1996.295 0 407500 -1996.295 -1996.295 -3.7801797e-07 -9.3149242e-08 1.99954e-06 -3.0404446e-06 -1996.295 0 407594 -1996.295 -1996.295 8.0410206e-08 1.2590356e-08 1.398796e-07 8.8760659e-08 -1996.295 0 Loop time of 1.67807 on 1 procs for 1017 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.22915236 -1996.29498964 -1996.29498964 Force two-norm initial, final = 15.235 1.69281e-10 Force max component initial, final = 14.246 1.00742e-10 Final line search alpha, max atom move = 1 1.00742e-10 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.283 | 1.283 | 1.283 | 0.0 | 76.46 Neigh | 0.17092 | 0.17092 | 0.17092 | 0.0 | 10.19 Comm | 0.065044 | 0.065044 | 0.065044 | 0.0 | 3.88 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.06 Other | | 0.1578 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 159 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 : 407594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407594 -1995.5242 -1995.5242 5592.6733 -2026.341 2084.9229 16719.438 -1995.5242 0 407600 -1995.5558 -1995.5558 -319.06656 -739.67683 1432.5062 -1650.029 -1995.5558 0 407700 -1995.571 -1995.571 -46.103173 -93.457141 -70.952614 26.100234 -1995.571 0 407800 -1995.5712 -1995.5712 4.5954076 15.221864 10.832657 -12.268298 -1995.5712 0 407900 -1995.5712 -1995.5712 -5.4007172 -22.472813 4.5715189 1.6991423 -1995.5712 0 408000 -1995.5712 -1995.5712 -6.7599329 -6.4860975 -9.8701706 -3.9235306 -1995.5712 0 408100 -1995.5712 -1995.5712 0.31787183 -0.051061783 0.31384044 0.69083683 -1995.5712 0 408200 -1995.5712 -1995.5712 -0.00052416397 -0.0028784567 0.0056505401 -0.0043445753 -1995.5712 0 408300 -1995.5712 -1995.5712 -7.2699363e-05 -0.00010148518 -6.610364e-05 -5.0509264e-05 -1995.5712 0 408381 -1995.5712 -1995.5712 -2.5738167e-08 9.9352211e-09 4.5946014e-08 -1.3309574e-07 -1995.5712 0 Loop time of 1.40189 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 = -1995.5241555 -1995.57121701 -1995.57121701 Force two-norm initial, final = 12.8462 1.34379e-10 Force max component initial, final = 12.042 9.58591e-11 Final line search alpha, max atom move = 1 9.58591e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0069 | 1.0069 | 1.0069 | 0.0 | 71.82 Neigh | 0.21061 | 0.21061 | 0.21061 | 0.0 | 15.02 Comm | 0.056617 | 0.056617 | 0.056617 | 0.0 | 4.04 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.06 Other | | 0.1268 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 198 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408381 -1994.972 -1994.972 4335.1198 -1721.7459 1579.4151 13147.69 -1994.972 0 408400 -1994.9982 -1994.9982 -1244.899 -2806.2824 -1921.5351 993.12048 -1994.9982 0 408500 -1995.0013 -1995.0013 30.051582 9.3851138 1.5650502 79.204581 -1995.0013 0 408600 -1995.0014 -1995.0014 2.8146349 28.08449 -55.317563 35.676977 -1995.0014 0 408700 -1995.0014 -1995.0014 0.21729663 -1.3469641 1.4756931 0.52316083 -1995.0014 0 408800 -1995.0014 -1995.0014 0.49802155 1.3526912 0.21965686 -0.078283429 -1995.0014 0 408900 -1995.0014 -1995.0014 0.00070212385 0.00022088148 0.0013191417 0.00056634841 -1995.0014 0 409000 -1995.0014 -1995.0014 0.00056430949 0.00069799413 -0.00078848381 0.0017834182 -1995.0014 0 409100 -1995.0014 -1995.0014 4.2767879e-06 1.0893865e-05 6.5958349e-06 -4.6593365e-06 -1995.0014 0 409183 -1995.0014 -1995.0014 -8.6302345e-08 -1.1814971e-07 -5.0933941e-09 -1.3566394e-07 -1995.0014 0 Loop time of 1.33155 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 = -1994.97204601 -1995.00142946 -1995.00142946 Force two-norm initial, final = 10.1045 1.49685e-10 Force max component initial, final = 9.4723 9.77385e-11 Final line search alpha, max atom move = 1 9.77385e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0004 | 1.0004 | 1.0004 | 0.0 | 75.13 Neigh | 0.15564 | 0.15564 | 0.15564 | 0.0 | 11.69 Comm | 0.05209 | 0.05209 | 0.05209 | 0.0 | 3.91 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.06 Other | | 0.1224 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 152 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409183 -1994.5756 -1994.5756 3103.8323 -1334.5247 1142.7945 9503.2269 -1994.5756 0 409200 -1994.5891 -1994.5891 -229.2249 -223.92145 -2.700699 -461.05254 -1994.5891 0 409300 -1994.5908 -1994.5908 64.315326 174.88894 -85.576149 103.63319 -1994.5908 0 409400 -1994.5909 -1994.5909 28.071808 19.322013 48.411837 16.481573 -1994.5909 0 409500 -1994.5909 -1994.5909 -1.2557405 -1.6182224 -0.98860696 -1.160392 -1994.5909 0 409600 -1994.5909 -1994.5909 -0.063224491 -0.19689038 0.034407605 -0.027190696 -1994.5909 0 409700 -1994.5909 -1994.5909 -0.34318888 -0.11598456 -0.27639496 -0.63718712 -1994.5909 0 409775 -1994.5909 -1994.5909 0.087306759 0.014154025 0.11167684 0.13608941 -1994.5909 0 Loop time of 1.06791 on 1 procs for 592 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.57555377 -1994.59092648 -1994.59092648 Force two-norm initial, final = 7.30496 0.000272752 Force max component initial, final = 6.84827 9.80688e-05 Final line search alpha, max atom move = 1 9.80688e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76264 | 0.76264 | 0.76264 | 0.0 | 71.41 Neigh | 0.16475 | 0.16475 | 0.16475 | 0.0 | 15.43 Comm | 0.044076 | 0.044076 | 0.044076 | 0.0 | 4.13 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.06 Other | | 0.09565 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 156 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409775 -1994.3365 -1994.3365 2004.1355 -640.43219 697.37714 5955.4616 -1994.3365 0 409800 -1994.3417 -1994.3417 -55.144328 303.08423 -68.43868 -400.07854 -1994.3417 0 409900 -1994.3423 -1994.3423 -5.675554 -4.1114938 -0.7315447 -12.183624 -1994.3423 0 410000 -1994.3423 -1994.3423 2.3603153 -10.394704 15.76076 1.7148899 -1994.3423 0 410100 -1994.3423 -1994.3423 -6.120944 -15.366468 -3.4489119 0.45254794 -1994.3423 0 410200 -1994.3423 -1994.3423 0.19141331 -0.099220977 0.96026539 -0.28680448 -1994.3423 0 410238 -1994.3423 -1994.3423 0.075411712 -0.10763388 0.36206796 -0.02819895 -1994.3423 0 Loop time of 0.824687 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.33648189 -1994.34230738 -1994.34230738 Force two-norm initial, final = 4.54563 0.000567559 Force max component initial, final = 4.29241 0.000260989 Final line search alpha, max atom move = 1 0.000260989 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59551 | 0.59551 | 0.59551 | 0.0 | 72.21 Neigh | 0.12033 | 0.12033 | 0.12033 | 0.0 | 14.59 Comm | 0.033237 | 0.033237 | 0.033237 | 0.0 | 4.03 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.06 Other | | 0.07495 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410238 -1994.2544 -1994.2544 677.24031 -274.91444 281.10987 2025.5255 -1994.2544 0 410300 -1994.2551 -1994.2551 -26.697605 -92.998533 92.636391 -79.730672 -1994.2551 0 410400 -1994.2551 -1994.2551 -5.7301393 -4.1673676 5.6449014 -18.667952 -1994.2551 0 410500 -1994.2551 -1994.2551 -0.19174501 -0.27019857 0.0069068344 -0.31194329 -1994.2551 0 410600 -1994.2551 -1994.2551 -0.0020376948 -0.020473719 -0.0021440168 0.016504652 -1994.2551 0 410700 -1994.2551 -1994.2551 0.0049142497 0.0030906682 -0.0017289809 0.013381062 -1994.2551 0 410800 -1994.2551 -1994.2551 7.820983e-06 7.87559e-05 -3.2926716e-05 -2.2366235e-05 -1994.2551 0 410900 -1994.2551 -1994.2551 -5.2912267e-07 -1.9879391e-06 3.7395713e-07 2.6614021e-08 -1994.2551 0 410928 -1994.2551 -1994.2551 -1.7186571e-07 8.5978027e-08 -3.9635984e-07 -2.0521531e-07 -1994.2551 0 Loop time of 1.12577 on 1 procs for 690 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.2543515 -1994.25507263 -1994.25507263 Force two-norm initial, final = 1.55869 3.68244e-10 Force max component initial, final = 1.46007 2.8572e-10 Final line search alpha, max atom move = 1 2.8572e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8815 | 0.8815 | 0.8815 | 0.0 | 78.30 Neigh | 0.094149 | 0.094149 | 0.094149 | 0.0 | 8.36 Comm | 0.042418 | 0.042418 | 0.042418 | 0.0 | 3.77 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.06 Other | | 0.1068 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62556 ave 62556 max 62556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62556 Ave neighs/atom = 539.276 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 : 410928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410928 -1994.3281 -1994.3281 -641.69962 160.71677 -281.10144 -1804.7142 -1994.3281 0 411000 -1994.3286 -1994.3286 19.654627 -31.541015 16.518812 73.986084 -1994.3286 0 411100 -1994.3286 -1994.3286 0.71132005 -2.7218859 3.3278511 1.5279949 -1994.3286 0 411200 -1994.3286 -1994.3286 0.092228915 -0.20991751 0.62506818 -0.13846392 -1994.3286 0 411300 -1994.3286 -1994.3286 0.38337625 0.70503081 0.71684792 -0.27174998 -1994.3286 0 411400 -1994.3286 -1994.3286 -0.00038217558 -0.0035113496 -0.0057991874 0.0081640103 -1994.3286 0 411500 -1994.3286 -1994.3286 -0.0020551752 0.010545871 -0.0088470939 -0.0078643031 -1994.3286 0 411600 -1994.3286 -1994.3286 0.0099446205 0.01612471 0.00071203126 0.01299712 -1994.3286 0 411700 -1994.3286 -1994.3286 5.9554364e-08 -3.2965804e-07 -4.2163263e-07 9.2995376e-07 -1994.3286 0 411776 -1994.3286 -1994.3286 9.0362341e-08 2.9099584e-07 -3.1640569e-07 2.9649687e-07 -1994.3286 0 Loop time of 1.37597 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.32811713 -1994.32862338 -1994.32862338 Force two-norm initial, final = 1.37412 3.85122e-10 Force max component initial, final = 1.30095 2.28078e-10 Final line search alpha, max atom move = 1 2.28078e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.11 | 1.11 | 1.11 | 0.0 | 80.67 Neigh | 0.077348 | 0.077348 | 0.077348 | 0.0 | 5.62 Comm | 0.050877 | 0.050877 | 0.050877 | 0.0 | 3.70 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.06 Other | | 0.1367 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 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 : 411776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411776 -1994.5583 -1994.5583 -1726.5372 758.58906 -617.35413 -5320.8464 -1994.5583 0 411800 -1994.5627 -1994.5627 14.908036 68.899862 171.03134 -195.20709 -1994.5627 0 411900 -1994.5632 -1994.5632 -39.812671 -70.902712 -34.792835 -13.742466 -1994.5632 0 412000 -1994.5632 -1994.5632 -3.5160054 -11.30925 -1.2181877 1.9794213 -1994.5632 0 412100 -1994.5632 -1994.5632 -0.38562178 -0.8016185 -0.32152505 -0.033721781 -1994.5632 0 412200 -1994.5632 -1994.5632 0.10918758 0.37211966 0.066367498 -0.11092441 -1994.5632 0 412300 -1994.5632 -1994.5632 0.086539758 0.063563993 0.046138407 0.14991687 -1994.5632 0 412400 -1994.5632 -1994.5632 0.062138235 0.057660167 0.01760572 0.11114882 -1994.5632 0 412500 -1994.5632 -1994.5632 0.059078536 0.053730951 0.12614948 -0.0026448278 -1994.5632 0 412600 -1994.5632 -1994.5632 2.0081721e-05 -0.00010652946 9.148609e-05 7.5288529e-05 -1994.5632 0 412632 -1994.5632 -1994.5632 2.9694961e-05 2.8991674e-05 2.9396745e-05 3.0696463e-05 -1994.5632 0 Loop time of 1.4228 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.55834093 -1994.5632341 -1994.5632341 Force two-norm initial, final = 4.07626 5.3812e-08 Force max component initial, final = 3.83546 2.21273e-08 Final line search alpha, max atom move = 1 2.21273e-08 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0978 | 1.0978 | 1.0978 | 0.0 | 77.16 Neigh | 0.13621 | 0.13621 | 0.13621 | 0.0 | 9.57 Comm | 0.054075 | 0.054075 | 0.054075 | 0.0 | 3.80 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.06 Other | | 0.1337 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 128 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412632 -1994.9454 -1994.9454 -2773.4493 1162.0788 -984.95744 -8497.4692 -1994.9454 0 412700 -1994.9585 -1994.9585 -92.752823 -176.82296 -15.300143 -86.135366 -1994.9585 0 412800 -1994.9588 -1994.9588 -12.04832 -6.1970836 -13.138103 -16.809772 -1994.9588 0 412900 -1994.9588 -1994.9588 -7.2665983 9.7205068 -13.395596 -18.124706 -1994.9588 0 413000 -1994.9588 -1994.9588 -0.22360747 -0.52969388 0.854725 -0.99585352 -1994.9588 0 413100 -1994.9588 -1994.9588 0.14513284 0.1138894 0.037012904 0.28449621 -1994.9588 0 413200 -1994.9588 -1994.9588 0.17761633 0.36405297 0.34447862 -0.1756826 -1994.9588 0 413300 -1994.9588 -1994.9588 0.19601281 0.16060736 0.12415914 0.30327192 -1994.9588 0 413400 -1994.9588 -1994.9588 0.84240483 1.4971917 0.6986792 0.33134362 -1994.9588 0 413414 -1994.9588 -1994.9588 0.063197416 -0.030909051 0.0076138477 0.21288745 -1994.9588 0 Loop time of 1.32398 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 = -1994.94535473 -1994.95884071 -1994.95884071 Force two-norm initial, final = 6.52729 0.000195198 Force max component initial, final = 6.12465 0.000153442 Final line search alpha, max atom move = 1 0.000153442 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97672 | 0.97672 | 0.97672 | 0.0 | 73.77 Neigh | 0.17795 | 0.17795 | 0.17795 | 0.0 | 13.44 Comm | 0.051782 | 0.051782 | 0.051782 | 0.0 | 3.91 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.06 Other | | 0.1166 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62493 ave 62493 max 62493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62493 Ave neighs/atom = 538.733 Neighbor list builds = 174 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413414 -1995.4876 -1995.4876 -3901.5493 1425.7547 -1406.8322 -11723.57 -1995.4876 0 413500 -1995.5134 -1995.5134 -82.669361 -134.49587 -105.98086 -7.5313566 -1995.5134 0 413600 -1995.5137 -1995.5137 -40.392501 -19.409749 -32.107792 -69.659964 -1995.5137 0 413700 -1995.5137 -1995.5137 25.814221 16.877357 34.316734 26.248574 -1995.5137 0 413800 -1995.5137 -1995.5137 -1.1883573 -2.9864042 -1.8001302 1.2214626 -1995.5137 0 413900 -1995.5137 -1995.5137 -0.91945379 -0.50845523 -1.3497692 -0.90013695 -1995.5137 0 414000 -1995.5137 -1995.5137 0.055884684 -0.66607049 0.12765607 0.70606847 -1995.5137 0 414100 -1995.5137 -1995.5137 -0.044187961 -0.14405058 0.25596584 -0.24447914 -1995.5137 0 414200 -1995.5137 -1995.5137 -0.037678924 -0.046293249 -0.035814365 -0.030929157 -1995.5137 0 414253 -1995.5137 -1995.5137 -0.0032299753 -0.022796557 0.040290939 -0.027184308 -1995.5137 0 Loop time of 1.47984 on 1 procs for 839 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.48755013 -1995.51371659 -1995.51371659 Force two-norm initial, final = 8.99482 3.89284e-05 Force max component initial, final = 8.44849 2.90292e-05 Final line search alpha, max atom move = 1 2.90292e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1035 | 1.1035 | 1.1035 | 0.0 | 74.57 Neigh | 0.18051 | 0.18051 | 0.18051 | 0.0 | 12.20 Comm | 0.057703 | 0.057703 | 0.057703 | 0.0 | 3.90 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.06 Other | | 0.137 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 165 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414253 -1996.1823 -1996.1823 -4797.7402 1831.6443 -1696.404 -14528.461 -1996.1823 0 414300 -1996.2222 -1996.2222 295.59035 335.762 150.55837 400.45068 -1996.2222 0 414400 -1996.2238 -1996.2238 -24.237086 -43.702526 -19.08584 -9.9228919 -1996.2238 0 414500 -1996.2238 -1996.2238 5.8807285 -16.152643 17.703671 16.091158 -1996.2238 0 414600 -1996.2238 -1996.2238 10.419578 8.1187276 13.76338 9.376626 -1996.2238 0 414700 -1996.2238 -1996.2238 -1.4474801 -0.53151496 -2.5627674 -1.2481579 -1996.2238 0 414800 -1996.2238 -1996.2238 -0.11622745 -0.10872701 -0.079015644 -0.16093968 -1996.2238 0 414900 -1996.2238 -1996.2238 0.022335863 -0.11403993 -0.081262396 0.26230992 -1996.2238 0 414919 -1996.2238 -1996.2238 -0.13240221 -0.11951461 -0.082376777 -0.19531523 -1996.2238 0 Loop time of 1.14742 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 = -1996.1823108 -1996.22382532 -1996.22382532 Force two-norm initial, final = 11.1605 0.000179717 Force max component initial, final = 10.4674 0.000140722 Final line search alpha, max atom move = 1 0.000140722 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84569 | 0.84569 | 0.84569 | 0.0 | 73.70 Neigh | 0.15293 | 0.15293 | 0.15293 | 0.0 | 13.33 Comm | 0.045136 | 0.045136 | 0.045136 | 0.0 | 3.93 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.06 Other | | 0.1028 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 144 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414919 -1997.0173 -1997.0173 -5584.0223 2253.1767 -1987.8166 -17017.427 -1997.0173 0 415000 -1997.0747 -1997.0747 210.93933 203.58867 671.52743 -242.2981 -1997.0747 0 415100 -1997.0754 -1997.0754 29.894674 132.6979 -18.16226 -24.851614 -1997.0754 0 415200 -1997.0754 -1997.0754 0.74241377 162.66461 -105.13325 -55.304111 -1997.0754 0 415300 -1997.0754 -1997.0754 -3.2432241 -0.33621105 -2.1816608 -7.2118005 -1997.0754 0 415400 -1997.0754 -1997.0754 -0.35376265 -0.43699953 -1.3345587 0.71027023 -1997.0754 0 415500 -1997.0754 -1997.0754 -0.084611534 0.20158021 -0.13996207 -0.31545274 -1997.0754 0 415600 -1997.0754 -1997.0754 -0.049765284 -0.014447037 -0.077904345 -0.056944469 -1997.0754 0 415700 -1997.0754 -1997.0754 -0.00057944222 -0.0074563059 -0.0038132374 0.0095312166 -1997.0754 0 415800 -1997.0754 -1997.0754 -8.9751062e-06 -8.017184e-06 -8.2256854e-06 -1.0682449e-05 -1997.0754 0 415897 -1997.0754 -1997.0754 1.2942806e-07 1.101567e-08 2.1520813e-07 1.6206038e-07 -1997.0754 0 Loop time of 1.66565 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 = -1997.01726859 -1997.0753832 -1997.0753832 Force two-norm initial, final = 13.0862 2.11196e-10 Force max component initial, final = 12.257 1.54961e-10 Final line search alpha, max atom move = 1 1.54961e-10 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2672 | 1.2672 | 1.2672 | 0.0 | 76.08 Neigh | 0.17797 | 0.17797 | 0.17797 | 0.0 | 10.68 Comm | 0.063944 | 0.063944 | 0.063944 | 0.0 | 3.84 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.06 Other | | 0.1553 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62557 ave 62557 max 62557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62557 Ave neighs/atom = 539.284 Neighbor list builds = 164 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415897 -1997.9649 -1997.9649 -6366.828 2390.8278 -2484.3669 -19006.945 -1997.9649 0 415900 -1997.9785 -1997.9785 1321.8189 -16956.698 -351.9647 21274.119 -1997.9785 0 416000 -1998.0374 -1998.0374 28.822299 90.653541 -90.810728 86.624084 -1998.0374 0 416100 -1998.0381 -1998.0381 -8.6797163 -9.9901811 -1.3690241 -14.679944 -1998.0381 0 416200 -1998.0381 -1998.0381 0.58377842 2.7225202 5.9254643 -6.8966493 -1998.0381 0 416300 -1998.0381 -1998.0381 -1.3989922 -1.8775542 -2.7601113 0.44068896 -1998.0381 0 416400 -1998.0381 -1998.0381 0.83791666 1.1635587 0.47411398 0.87607735 -1998.0381 0 416500 -1998.0381 -1998.0381 -0.1027443 -0.14947264 -0.2834504 0.12469014 -1998.0381 0 416525 -1998.0381 -1998.0381 -0.36615071 -0.60338178 -0.23406997 -0.26100037 -1998.0381 0 Loop time of 1.08386 on 1 procs for 628 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.9649449 -1998.03812598 -1998.03812598 Force two-norm initial, final = 14.6224 0.000520356 Force max component initial, final = 13.6854 0.000434242 Final line search alpha, max atom move = 1 0.000434242 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79304 | 0.79304 | 0.79304 | 0.0 | 73.17 Neigh | 0.15178 | 0.15178 | 0.15178 | 0.0 | 14.00 Comm | 0.042982 | 0.042982 | 0.042982 | 0.0 | 3.97 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.06 Other | | 0.09529 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 Neighbor list builds = 148 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 : 416525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416525 -1998.9743 -1998.9743 -6641.2636 2511.9868 -2793.7859 -19641.992 -1998.9743 0 416600 -1999.0518 -1999.0518 -192.23025 250.64902 -535.15865 -292.18113 -1999.0518 0 416700 -1999.0538 -1999.0538 41.927307 33.009892 45.616185 47.155843 -1999.0538 0 416800 -1999.0538 -1999.0538 -10.56673 0.19145172 -24.418362 -7.473279 -1999.0538 0 416900 -1999.0538 -1999.0538 1.0061156 1.0717206 1.2754682 0.67115793 -1999.0538 0 417000 -1999.0538 -1999.0538 1.8251303 5.967932 -0.14607594 -0.34646521 -1999.0538 0 417100 -1999.0538 -1999.0538 -1.4536362 -2.5093415 -2.3666109 0.51504391 -1999.0538 0 417200 -1999.0538 -1999.0538 -0.012346053 -0.027228746 0.015950296 -0.025759708 -1999.0538 0 417295 -1999.0538 -1999.0538 0.0084372405 0.012187701 0.0080790631 0.0050449574 -1999.0538 0 Loop time of 1.43829 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 = -1998.97429444 -1999.05382603 -1999.05382603 Force two-norm initial, final = 15.1457 1.11903e-05 Force max component initial, final = 14.1374 8.76766e-06 Final line search alpha, max atom move = 1 8.76766e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.029 | 1.029 | 1.029 | 0.0 | 71.54 Neigh | 0.22393 | 0.22393 | 0.22393 | 0.0 | 15.57 Comm | 0.056892 | 0.056892 | 0.056892 | 0.0 | 3.96 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.06 Other | | 0.1275 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 208 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417295 -1999.9484 -1999.9484 -6207.0393 2632.6411 -2871.1712 -18382.588 -1999.9484 0 417300 -1999.9953 -1999.9953 -6313.4551 -1559.6142 -7564.6109 -9816.1403 -1999.9953 0 417400 -2000.0194 -2000.0194 62.852789 -252.72293 2.2556727 439.02562 -2000.0194 0 417500 -2000.0194 -2000.0194 82.098783 63.460086 -16.19949 199.03575 -2000.0194 0 417600 -2000.0194 -2000.0194 -10.006464 -16.899053 2.9339652 -16.054303 -2000.0194 0 417700 -2000.0194 -2000.0194 -2.0755866 -1.9848565 -1.3998865 -2.8420167 -2000.0194 0 417800 -2000.0194 -2000.0194 -1.8788732 -5.9362687 1.8553491 -1.5557001 -2000.0194 0 417846 -2000.0194 -2000.0194 -0.12566288 -0.11908353 -0.11237641 -0.14552869 -2000.0194 0 Loop time of 1.08715 on 1 procs for 551 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.94840429 -2000.01942024 -2000.01942024 Force two-norm initial, final = 14.2421 0.000236248 Force max component initial, final = 13.2259 0.000104712 Final line search alpha, max atom move = 1 0.000104712 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72627 | 0.72627 | 0.72627 | 0.0 | 66.80 Neigh | 0.22527 | 0.22527 | 0.22527 | 0.0 | 20.72 Comm | 0.044888 | 0.044888 | 0.044888 | 0.0 | 4.13 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.06 Other | | 0.08994 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 206 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417846 -2000.7408 -2000.7408 -5100.267 2434.7264 -2855.9973 -14879.53 -2000.7408 0 417900 -2000.7851 -2000.7851 -601.50434 49.603632 -1695.234 -158.88267 -2000.7851 0 418000 -2000.7863 -2000.7863 -64.812992 -141.68533 -21.355948 -31.397702 -2000.7863 0 418100 -2000.7863 -2000.7863 -9.2308293 -7.2383518 7.0315326 -27.485669 -2000.7863 0 418200 -2000.7863 -2000.7863 0.2965444 -0.20102135 0.49238929 0.59826526 -2000.7863 0 418300 -2000.7863 -2000.7863 0.32073635 -0.74981131 0.33253403 1.3794863 -2000.7863 0 418400 -2000.7863 -2000.7863 0.00012799585 0.0014640446 0.0011577671 -0.0022378242 -2000.7863 0 418500 -2000.7863 -2000.7863 -8.0153069e-05 0.00019148237 -0.0011716452 0.0007397036 -2000.7863 0 418506 -2000.7863 -2000.7863 -0.00027373984 -0.0001551526 -0.00044085418 -0.00022521274 -2000.7863 0 Loop time of 1.18163 on 1 procs for 660 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.74081593 -2000.78633442 -2000.78633442 Force two-norm initial, final = 11.6112 3.76671e-07 Force max component initial, final = 10.7018 3.17021e-07 Final line search alpha, max atom move = 1 3.17021e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8635 | 0.8635 | 0.8635 | 0.0 | 73.08 Neigh | 0.16528 | 0.16528 | 0.16528 | 0.0 | 13.99 Comm | 0.046208 | 0.046208 | 0.046208 | 0.0 | 3.91 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.06 Other | | 0.1058 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 154 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 : 418506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418506 -2001.1677 -2001.1677 -2615.8906 2265.0878 -2397.5623 -7715.1973 -2001.1677 0 418600 -2001.18 -2001.18 -95.560802 -115.30445 -65.713843 -105.66412 -2001.18 0 418700 -2001.1801 -2001.1801 -11.584291 -35.790525 -33.044413 34.082065 -2001.1801 0 418800 -2001.1801 -2001.1801 1.4650598 1.4949885 1.444271 1.45592 -2001.1801 0 418900 -2001.1801 -2001.1801 0.25038252 0.088669392 0.49489216 0.167586 -2001.1801 0 419000 -2001.1801 -2001.1801 -0.37289198 -0.53524729 -0.48847345 -0.094955214 -2001.1801 0 419100 -2001.1801 -2001.1801 0.041586794 0.094642497 -0.0078140524 0.037931939 -2001.1801 0 419200 -2001.1801 -2001.1801 0.020091675 -0.0070333241 0.068575507 -0.0012671594 -2001.1801 0 419300 -2001.1801 -2001.1801 7.2025688e-05 0.00010840673 5.466929e-05 5.3001044e-05 -2001.1801 0 419400 -2001.1801 -2001.1801 1.7130921e-07 4.1226069e-08 -1.4168794e-07 6.1438949e-07 -2001.1801 0 419406 -2001.1801 -2001.1801 3.0808855e-08 6.3022745e-08 2.2949054e-08 6.4547665e-09 -2001.1801 0 Loop time of 1.51466 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 = -2001.16766685 -2001.18010326 -2001.18010326 Force two-norm initial, final = 6.3301 8.81286e-11 Force max component initial, final = 5.54751 4.5304e-11 Final line search alpha, max atom move = 1 4.5304e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1457 | 1.1457 | 1.1457 | 0.0 | 75.64 Neigh | 0.17272 | 0.17272 | 0.17272 | 0.0 | 11.40 Comm | 0.057849 | 0.057849 | 0.057849 | 0.0 | 3.82 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.06 Other | | 0.1373 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 166 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419406 -2001.0721 -2001.0721 843.29606 1913.0427 -1487.0106 2103.8561 -2001.0721 0 419500 -2001.073 -2001.073 -47.906271 -70.516255 -67.633402 -5.5691556 -2001.073 0 419600 -2001.073 -2001.073 -6.7858384 -1.1477188 -5.1561033 -14.053693 -2001.073 0 419700 -2001.073 -2001.073 -0.68954291 -0.53185622 -0.7807016 -0.75607092 -2001.073 0 419778 -2001.073 -2001.073 -0.0002260627 0.016566613 -0.01849562 0.0012508186 -2001.073 0 Loop time of 0.659049 on 1 procs for 372 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.07213618 -2001.07300668 -2001.07300668 Force two-norm initial, final = 2.36086 3.80464e-05 Force max component initial, final = 1.51255 1.32985e-05 Final line search alpha, max atom move = 1 1.32985e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49831 | 0.49831 | 0.49831 | 0.0 | 75.61 Neigh | 0.073238 | 0.073238 | 0.073238 | 0.0 | 11.11 Comm | 0.025162 | 0.025162 | 0.025162 | 0.0 | 3.82 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.06 Other | | 0.06186 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 419778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419778 -2000.4292 -2000.4292 4416.2841 1119.9658 -523.70938 12652.596 -2000.4292 0 419800 -2000.4557 -2000.4557 203.91994 -77.326808 599.81036 89.276255 -2000.4557 0 419900 -2000.4587 -2000.4587 -330.60444 -586.41145 -433.81223 28.410368 -2000.4587 0 420000 -2000.459 -2000.459 -2.2586462 -32.003886 -37.892079 63.120026 -2000.459 0 420100 -2000.459 -2000.459 -5.9765773 -6.6278077 -5.1820266 -6.1198976 -2000.459 0 420200 -2000.459 -2000.459 0.069937528 -2.4021549 2.5170099 0.094957633 -2000.459 0 420300 -2000.459 -2000.459 -0.86889491 2.0773917 -4.6862183 0.002141887 -2000.459 0 420400 -2000.459 -2000.459 -9.5243923e-05 -0.1664925 0.21107422 -0.044867454 -2000.459 0 420500 -2000.459 -2000.459 0.011148193 0.013971119 0.012303466 0.0071699933 -2000.459 0 420600 -2000.459 -2000.459 7.1827631e-06 0.00021324832 -0.00014605937 -4.5640662e-05 -2000.459 0 420689 -2000.459 -2000.459 -8.5691247e-08 -4.6931947e-07 7.9089046e-07 -5.7864473e-07 -2000.459 0 Loop time of 1.60511 on 1 procs for 911 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.42920482 -2000.45898064 -2000.45898064 Force two-norm initial, final = 9.6663 7.85423e-10 Force max component initial, final = 9.09684 5.68751e-10 Final line search alpha, max atom move = 1 5.68751e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1769 | 1.1769 | 1.1769 | 0.0 | 73.32 Neigh | 0.22152 | 0.22152 | 0.22152 | 0.0 | 13.80 Comm | 0.063021 | 0.063021 | 0.063021 | 0.0 | 3.93 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.06 Other | | 0.1425 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 196 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420689 -1999.3792 -1999.3792 7405.8006 276.73727 422.56959 21518.095 -1999.3792 0 420700 -1999.4456 -1999.4456 -1368.9164 -2023.8365 -752.0461 -1330.8665 -1999.4456 0 420800 -1999.4613 -1999.4613 266.6158 -130.82907 210.38605 720.29042 -1999.4613 0 420900 -1999.4617 -1999.4617 -25.020572 -27.594711 -2.667177 -44.799827 -1999.4617 0 421000 -1999.4617 -1999.4617 -17.02328 -69.504406 -25.739797 44.174363 -1999.4617 0 421100 -1999.4617 -1999.4617 0.24162602 0.20454678 0.24763096 0.27270033 -1999.4617 0 421200 -1999.4617 -1999.4617 0.080598598 0.091618659 -0.085832913 0.23601005 -1999.4617 0 421300 -1999.4617 -1999.4617 0.0099037895 0.04952534 0.0047622155 -0.024576187 -1999.4617 0 421352 -1999.4617 -1999.4617 0.0013179695 0.0025363229 -0.0098252369 0.011242822 -1999.4617 0 Loop time of 1.19019 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 = -1999.37922876 -1999.46172184 -1999.46172184 Force two-norm initial, final = 16.3711 1.33718e-05 Force max component initial, final = 15.4741 8.08436e-06 Final line search alpha, max atom move = 1 8.08436e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8423 | 0.8423 | 0.8423 | 0.0 | 70.77 Neigh | 0.19728 | 0.19728 | 0.19728 | 0.0 | 16.58 Comm | 0.047827 | 0.047827 | 0.047827 | 0.0 | 4.02 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.06 Other | | 0.1019 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 188 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421352 -1998.1365 -1998.1365 9041.9469 -805.74279 998.71581 26932.868 -1998.1365 0 421400 -1998.2555 -1998.2555 -1230.0537 -168.27425 -2339.2182 -1182.6688 -1998.2555 0 421500 -1998.2598 -1998.2598 -5.5957213 -2.3193413 -64.119158 49.651335 -1998.2598 0 421600 -1998.2599 -1998.2599 -2.6117309 -12.577484 -9.0161267 13.758418 -1998.2599 0 421700 -1998.2599 -1998.2599 -3.5563187 -4.225644 -3.0935643 -3.3497477 -1998.2599 0 421800 -1998.2599 -1998.2599 -0.80525198 1.6446965 1.1329713 -5.1934237 -1998.2599 0 421900 -1998.2599 -1998.2599 -0.53707605 -1.1156977 -0.44065919 -0.054871233 -1998.2599 0 422000 -1998.2599 -1998.2599 -0.0029259497 0.008773521 0.00080413151 -0.018355502 -1998.2599 0 422078 -1998.2599 -1998.2599 0.0075746859 -0.0067250173 0.000277637 0.029171438 -1998.2599 0 Loop time of 1.33996 on 1 procs for 726 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.13650122 -1998.25986854 -1998.25986854 Force two-norm initial, final = 20.4935 2.16053e-05 Force max component initial, final = 19.3749 2.09836e-05 Final line search alpha, max atom move = 1 2.09836e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9541 | 0.9541 | 0.9541 | 0.0 | 71.20 Neigh | 0.21337 | 0.21337 | 0.21337 | 0.0 | 15.92 Comm | 0.053708 | 0.053708 | 0.053708 | 0.0 | 4.01 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.06 Other | | 0.1178 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 200 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422078 -1996.87 -1996.87 9763.5327 -1170.3738 1323.4485 29137.523 -1996.87 0 422100 -1996.9936 -1996.9936 1150.218 960.57051 1334.494 1155.5896 -1996.9936 0 422200 -1997.0088 -1997.0088 -16.67357 27.138983 -50.231659 -26.928034 -1997.0088 0 422300 -1997.0089 -1997.0089 -9.1821607 10.004193 -20.419707 -17.130968 -1997.0089 0 422400 -1997.0089 -1997.0089 -9.571059 -29.45746 2.6179365 -1.8736537 -1997.0089 0 422500 -1997.0089 -1997.0089 0.17976425 0.90595343 -0.66074705 0.29408636 -1997.0089 0 422600 -1997.0089 -1997.0089 -0.25750441 -0.57151435 -0.64954988 0.448551 -1997.0089 0 422700 -1997.0089 -1997.0089 0.18940881 -0.58913421 1.5869917 -0.42963108 -1997.0089 0 422800 -1997.0089 -1997.0089 -2.2560314 -0.13071253 -5.0119546 -1.6254271 -1997.0089 0 422900 -1997.0089 -1997.0089 -0.33110379 -0.6072381 -0.19289348 -0.19317978 -1997.0089 0 423000 -1997.0089 -1997.0089 -0.11656707 -0.30843602 -0.067982602 0.02671741 -1997.0089 0 423100 -1997.0089 -1997.0089 -0.0021722826 -0.0058705311 -0.0087478319 0.0081015152 -1997.0089 0 423200 -1997.0089 -1997.0089 -2.2100204e-06 -1.6094834e-05 2.9629137e-05 -2.0164365e-05 -1997.0089 0 423259 -1997.0089 -1997.0089 4.6145216e-06 5.2049902e-06 8.5032766e-07 7.788247e-06 -1997.0089 0 Loop time of 2.0208 on 1 procs for 1181 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.87001456 -1997.00889341 -1997.00889341 Force two-norm initial, final = 22.1501 7.83849e-09 Force max component initial, final = 20.97 5.60479e-09 Final line search alpha, max atom move = 1 5.60479e-09 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5502 | 1.5502 | 1.5502 | 0.0 | 76.71 Neigh | 0.20226 | 0.20226 | 0.20226 | 0.0 | 10.01 Comm | 0.077122 | 0.077122 | 0.077122 | 0.0 | 3.82 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0012581 | 0.0012581 | 0.0012581 | 0.0 | 0.06 Other | | 0.1897 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 194 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423259 -1995.6836 -1995.6836 9327.318 -1721.6323 1372.0048 28331.582 -1995.6836 0 423300 -1995.8088 -1995.8088 -293.26221 -491.32015 -574.72094 186.25446 -1995.8088 0 423400 -1995.8135 -1995.8135 -103.84195 -36.751855 -270.16791 -4.6060911 -1995.8135 0 423500 -1995.8135 -1995.8135 25.18605 17.436995 -10.45727 68.578426 -1995.8135 0 423600 -1995.8135 -1995.8135 -3.7168572 -7.0945061 -2.7848853 -1.2711804 -1995.8135 0 423700 -1995.8135 -1995.8135 5.5804865 9.8159827 -0.26191381 7.1873905 -1995.8135 0 423800 -1995.8135 -1995.8135 0.13419942 -0.46391839 0.3337407 0.53277594 -1995.8135 0 423900 -1995.8135 -1995.8135 -0.34970023 -0.56755 -0.16505196 -0.31649874 -1995.8135 0 423943 -1995.8135 -1995.8135 0.028468444 0.2276527 -0.21670544 0.074458075 -1995.8135 0 Loop time of 1.26218 on 1 procs for 684 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.68357916 -1995.81354108 -1995.81354108 Force two-norm initial, final = 21.549 0.000261376 Force max component initial, final = 20.3998 0.000164014 Final line search alpha, max atom move = 1 0.000164014 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87278 | 0.87278 | 0.87278 | 0.0 | 69.15 Neigh | 0.22969 | 0.22969 | 0.22969 | 0.0 | 18.20 Comm | 0.051342 | 0.051342 | 0.051342 | 0.0 | 4.07 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.06 Other | | 0.1074 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 214 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423943 -1994.6277 -1994.6277 8540.752 -1887.9426 1255.2269 26254.972 -1994.6277 0 424000 -1994.7333 -1994.7333 497.04171 1938.2896 -177.31705 -269.84744 -1994.7333 0 424100 -1994.7368 -1994.7368 18.944313 -26.193213 27.841556 55.184595 -1994.7368 0 424200 -1994.7369 -1994.7369 -7.1946151 -13.478682 -21.769333 13.66417 -1994.7369 0 424300 -1994.7369 -1994.7369 2.7173118 0.34986047 4.0060697 3.7960053 -1994.7369 0 424400 -1994.7369 -1994.7369 1.3037129 0.13804653 -1.6953985 5.4684906 -1994.7369 0 424500 -1994.7369 -1994.7369 0.14529748 0.19618149 0.20524283 0.034468124 -1994.7369 0 424600 -1994.7369 -1994.7369 0.031749172 -0.029346665 -0.14074915 0.26534333 -1994.7369 0 424700 -1994.7369 -1994.7369 0.093257331 0.18498126 -0.21725121 0.31204195 -1994.7369 0 424800 -1994.7369 -1994.7369 0.0059104324 0.0085370386 0.026611014 -0.017416755 -1994.7369 0 424900 -1994.7369 -1994.7369 0.0013300799 0.0026164843 0.0020176145 -0.00064385907 -1994.7369 0 425000 -1994.7369 -1994.7369 -0.0001454073 -0.00013869421 -0.00013852954 -0.00015899814 -1994.7369 0 425100 -1994.7369 -1994.7369 -1.6706505e-07 -2.4219493e-07 -1.279072e-07 -1.3109302e-07 -1994.7369 0 425106 -1994.7369 -1994.7369 -2.0596272e-06 -2.7158177e-06 -1.2362972e-06 -2.2267666e-06 -1994.7369 0 Loop time of 1.87993 on 1 procs for 1163 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.62765202 -1994.73689131 -1994.73689131 Force two-norm initial, final = 19.947 2.69107e-09 Force max component initial, final = 18.9136 1.95747e-09 Final line search alpha, max atom move = 1 1.95747e-09 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.459 | 1.459 | 1.459 | 0.0 | 77.61 Neigh | 0.17072 | 0.17072 | 0.17072 | 0.0 | 9.08 Comm | 0.07163 | 0.07163 | 0.07163 | 0.0 | 3.81 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.06 Other | | 0.1772 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 169 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425106 -1993.7242 -1993.7242 7327.6766 -1872.8183 1219.202 22636.646 -1993.7242 0 425200 -1993.8063 -1993.8063 -196.47118 -990.29844 222.31106 178.57384 -1993.8063 0 425300 -1993.8076 -1993.8076 13.336429 45.300285 -8.2483061 2.9573093 -1993.8076 0 425400 -1993.8076 -1993.8076 -2.9594996 -3.9937512 -2.2460689 -2.6386786 -1993.8076 0 425500 -1993.8076 -1993.8076 9.2703415 6.951857 2.8238385 18.035329 -1993.8076 0 425600 -1993.8076 -1993.8076 -0.40927588 0.15629858 -0.75559126 -0.62853497 -1993.8076 0 425700 -1993.8076 -1993.8076 -0.047802371 -0.18065496 -0.031117369 0.06836522 -1993.8076 0 425800 -1993.8076 -1993.8076 -0.012406657 -0.0056842043 0.021715524 -0.05325129 -1993.8076 0 425900 -1993.8076 -1993.8076 -3.6757054e-05 -3.6499432e-05 -2.7163469e-05 -4.660826e-05 -1993.8076 0 426000 -1993.8076 -1993.8076 5.088001e-08 1.7749346e-07 5.4713428e-07 -5.7198771e-07 -1993.8076 0 426076 -1993.8076 -1993.8076 3.719421e-08 2.3479273e-08 2.6866002e-08 6.1237356e-08 -1993.8076 0 Loop time of 1.69131 on 1 procs for 970 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.72419215 -1993.80760768 -1993.80760768 Force two-norm initial, final = 17.2247 5.6373e-11 Force max component initial, final = 16.3144 4.41336e-11 Final line search alpha, max atom move = 1 4.41336e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2467 | 1.2467 | 1.2467 | 0.0 | 73.71 Neigh | 0.22273 | 0.22273 | 0.22273 | 0.0 | 13.17 Comm | 0.066779 | 0.066779 | 0.066779 | 0.0 | 3.95 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.06 Other | | 0.1539 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 210 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426076 -1992.9779 -1992.9779 6098.9222 -1748.7123 1069.5024 18975.976 -1992.9779 0 426100 -1993.0307 -1993.0307 1653.4245 2389.1736 -2800.5506 5371.6504 -1993.0307 0 426200 -1993.0364 -1993.0364 -94.721519 -327.51337 89.2121 -45.863285 -1993.0364 0 426300 -1993.0364 -1993.0364 71.276711 250.51321 -97.614532 60.931451 -1993.0364 0 426400 -1993.0364 -1993.0364 -4.9703744 -8.2890347 -4.9881792 -1.6339091 -1993.0364 0 426500 -1993.0364 -1993.0364 -1.518926 -1.2484184 -0.7814074 -2.5269521 -1993.0364 0 426600 -1993.0364 -1993.0364 0.069971227 -0.12955874 0.10421295 0.23525948 -1993.0364 0 426700 -1993.0364 -1993.0364 0.054387413 0.0513761 0.045712157 0.06607398 -1993.0364 0 426800 -1993.0364 -1993.0364 0.0052567739 0.0088288521 0.00061102792 0.0063304418 -1993.0364 0 426900 -1993.0364 -1993.0364 -0.00086751841 -0.0008622663 -0.00081035079 -0.00092993813 -1993.0364 0 427000 -1993.0364 -1993.0364 2.8521661e-07 1.7607529e-06 8.3304214e-07 -1.7381452e-06 -1993.0364 0 427039 -1993.0364 -1993.0364 -6.8472074e-08 -1.7385568e-08 1.5471675e-07 -3.427474e-07 -1993.0364 0 Loop time of 1.63739 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.97786253 -1993.03642596 -1993.03642596 Force two-norm initial, final = 14.4408 5.7595e-10 Force max component initial, final = 13.6817 2.4712e-10 Final line search alpha, max atom move = 1 2.4712e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2348 | 1.2348 | 1.2348 | 0.0 | 75.41 Neigh | 0.18456 | 0.18456 | 0.18456 | 0.0 | 11.27 Comm | 0.063706 | 0.063706 | 0.063706 | 0.0 | 3.89 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.06 Other | | 0.1531 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 171 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427039 -1992.3857 -1992.3857 4834.0403 -1401.4823 778.01983 15125.583 -1992.3857 0 427100 -1992.4216 -1992.4216 -156.45269 -191.67293 -226.77975 -50.905387 -1992.4216 0 427200 -1992.4233 -1992.4233 -5.9549481 -18.253546 -2.5894032 2.9781046 -1992.4233 0 427300 -1992.4233 -1992.4233 13.668358 6.2997547 16.042161 18.663157 -1992.4233 0 427400 -1992.4233 -1992.4233 -1.0810374 0.72374562 -1.131898 -2.8349599 -1992.4233 0 427500 -1992.4233 -1992.4233 1.0877541 1.7057851 2.936763 -1.3792857 -1992.4233 0 427600 -1992.4233 -1992.4233 0.02266425 -0.048336194 0.081532062 0.034796882 -1992.4233 0 427700 -1992.4233 -1992.4233 9.9933031e-05 0.0003317513 6.9758157e-05 -0.00010171036 -1992.4233 0 427800 -1992.4233 -1992.4233 -2.1730985e-07 -2.8510321e-07 -1.6037371e-07 -2.0645263e-07 -1992.4233 0 427889 -1992.4233 -1992.4233 1.5657793e-08 1.9602849e-08 1.7586359e-08 9.7841704e-09 -1992.4233 0 Loop time of 1.50487 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.38570365 -1992.42327279 -1992.42327279 Force two-norm initial, final = 11.5026 3.35003e-11 Force max component initial, final = 10.9093 1.4143e-11 Final line search alpha, max atom move = 1 1.4143e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1207 | 1.1207 | 1.1207 | 0.0 | 74.47 Neigh | 0.18348 | 0.18348 | 0.18348 | 0.0 | 12.19 Comm | 0.058475 | 0.058475 | 0.058475 | 0.0 | 3.89 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.06 Other | | 0.141 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 169 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 : 427889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427889 -1991.9452 -1991.9452 3498.2202 -1260.2927 530.30893 11224.644 -1991.9452 0 427900 -1991.962 -1991.962 -599.17782 -418.43096 -752.80844 -626.29405 -1991.962 0 428000 -1991.9661 -1991.9661 -226.51825 -184.67265 -345.88335 -148.99875 -1991.9661 0 428100 -1991.9662 -1991.9662 10.601416 11.913924 19.383443 0.50688118 -1991.9662 0 428200 -1991.9662 -1991.9662 3.7052788 7.8356273 -9.8528914 13.133101 -1991.9662 0 428300 -1991.9662 -1991.9662 3.8265801 2.4363467 6.3190839 2.7243098 -1991.9662 0 428400 -1991.9662 -1991.9662 0.31878941 1.9691754 -1.064968 0.052160798 -1991.9662 0 428497 -1991.9662 -1991.9662 -0.0070409442 0.0025955404 -0.015903375 -0.0078149984 -1991.9662 0 Loop time of 1.06863 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 = -1991.94516024 -1991.96617263 -1991.96617263 Force two-norm initial, final = 8.54845 1.58899e-05 Force max component initial, final = 8.09807 1.14757e-05 Final line search alpha, max atom move = 1 1.14757e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77914 | 0.77914 | 0.77914 | 0.0 | 72.91 Neigh | 0.15062 | 0.15062 | 0.15062 | 0.0 | 14.09 Comm | 0.04215 | 0.04215 | 0.04215 | 0.0 | 3.94 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.06 Other | | 0.09595 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 144 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428497 -1991.6524 -1991.6524 2334.054 -837.37247 376.91212 7462.6225 -1991.6524 0 428500 -1991.6541 -1991.6541 2862.1184 735.66078 -40.493726 7891.188 -1991.6541 0 428600 -1991.6618 -1991.6618 37.486993 70.948698 5.4972039 36.015078 -1991.6618 0 428700 -1991.6618 -1991.6618 5.5864246 4.7513215 1.4758334 10.532119 -1991.6618 0 428800 -1991.6618 -1991.6618 2.4009108 5.2345787 2.1902326 -0.22207894 -1991.6618 0 428900 -1991.6618 -1991.6618 0.14780241 -0.66258076 0.80031914 0.30566884 -1991.6618 0 429000 -1991.6618 -1991.6618 -0.034005054 -0.28776959 0.051323388 0.13443103 -1991.6618 0 429100 -1991.6618 -1991.6618 -0.10885663 -0.065380986 -0.64357281 0.3823839 -1991.6618 0 429200 -1991.6618 -1991.6618 0.13449424 0.23124568 -0.047624508 0.21986155 -1991.6618 0 429300 -1991.6618 -1991.6618 4.4080251e-06 0.0017364416 -0.0068840739 0.0051608564 -1991.6618 0 429303 -1991.6618 -1991.6618 -0.023325886 -0.024978261 -0.022979049 -0.022020347 -1991.6618 0 Loop time of 1.36691 on 1 procs for 806 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.65244282 -1991.66184388 -1991.66184388 Force two-norm initial, final = 5.6817 2.96445e-05 Force max component initial, final = 5.38507 1.80273e-05 Final line search alpha, max atom move = 1 1.80273e-05 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0222 | 1.0222 | 1.0222 | 0.0 | 74.78 Neigh | 0.16559 | 0.16559 | 0.16559 | 0.0 | 12.11 Comm | 0.053082 | 0.053082 | 0.053082 | 0.0 | 3.88 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.06 Other | | 0.125 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 158 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429303 -1991.505 -1991.505 1298.5485 -239.57117 238.47886 3896.7379 -1991.505 0 429400 -1991.5075 -1991.5075 -128.96022 -70.920732 -241.04856 -74.911369 -1991.5075 0 429500 -1991.5075 -1991.5075 16.362571 -5.2774983 39.363967 15.001243 -1991.5075 0 429600 -1991.5075 -1991.5075 0.85474301 0.50220875 0.12474176 1.9372785 -1991.5075 0 429700 -1991.5075 -1991.5075 -0.85751032 -2.7528165 0.16873668 0.011548881 -1991.5075 0 429800 -1991.5075 -1991.5075 -0.018819449 -0.06272183 0.035595956 -0.029332474 -1991.5075 0 429900 -1991.5075 -1991.5075 -0.0011058727 0.0021948659 -0.002446365 -0.0030661191 -1991.5075 0 430000 -1991.5075 -1991.5075 -0.0001202106 -0.00020924981 8.3040097e-05 -0.00023442209 -1991.5075 0 430100 -1991.5075 -1991.5075 -2.0192168e-07 -5.4289808e-07 -2.7978392e-09 -6.006911e-08 -1991.5075 0 430123 -1991.5075 -1991.5075 2.5574389e-09 4.1030713e-08 -1.9425245e-08 -1.3933151e-08 -1991.5075 0 Loop time of 1.34935 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.50495373 -1991.50745954 -1991.50745954 Force two-norm initial, final = 2.94902 4.03535e-11 Force max component initial, final = 2.81231 2.96147e-11 Final line search alpha, max atom move = 1 2.96147e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0545 | 1.0545 | 1.0545 | 0.0 | 78.15 Neigh | 0.1126 | 0.1126 | 0.1126 | 0.0 | 8.34 Comm | 0.051042 | 0.051042 | 0.051042 | 0.0 | 3.78 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.06 Other | | 0.1302 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430123 -1991.5011 -1991.5011 -15.351916 -99.736521 -12.142868 65.823641 -1991.5011 0 430200 -1991.5011 -1991.5011 2.2193018 4.1231337 3.3356907 -0.80091887 -1991.5011 0 430300 -1991.5011 -1991.5011 0.017416871 0.53803746 -0.1165496 -0.36923725 -1991.5011 0 430400 -1991.5011 -1991.5011 0.20491646 0.094105278 0.45124096 0.069403126 -1991.5011 0 430500 -1991.5011 -1991.5011 -0.0055879088 0.058822303 0.0042748534 -0.079860883 -1991.5011 0 430600 -1991.5011 -1991.5011 -0.00057244921 -0.0016288408 0.00037116282 -0.00045966963 -1991.5011 0 430684 -1991.5011 -1991.5011 -4.8362774e-06 -6.5490387e-06 -3.1155038e-06 -4.8442898e-06 -1991.5011 0 Loop time of 0.824181 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.50111934 -1991.5011227 -1991.5011227 Force two-norm initial, final = 0.0938187 7.23117e-09 Force max component initial, final = 0.0719865 4.72689e-09 Final line search alpha, max atom move = 1 4.72689e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70245 | 0.70245 | 0.70245 | 0.0 | 85.23 Neigh | 0.005933 | 0.005933 | 0.005933 | 0.0 | 0.72 Comm | 0.029248 | 0.029248 | 0.029248 | 0.0 | 3.55 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.07 Other | | 0.08586 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 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 : 430684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430684 -1991.6414 -1991.6414 -964.12485 500.39205 -116.58589 -3276.1807 -1991.6414 0 430700 -1991.6431 -1991.6431 -313.34845 -425.7923 -450.20406 -64.048987 -1991.6431 0 430800 -1991.6433 -1991.6433 58.201409 74.119209 -29.587721 130.07274 -1991.6433 0 430900 -1991.6433 -1991.6433 1.2773935 5.6292102 0.49469419 -2.2917239 -1991.6433 0 431000 -1991.6433 -1991.6433 0.3346988 -0.3865731 0.24908278 1.1415867 -1991.6433 0 431100 -1991.6433 -1991.6433 0.19117153 0.14101167 0.11923936 0.31326355 -1991.6433 0 431200 -1991.6433 -1991.6433 0.010652452 0.050140111 0.0048524463 -0.023035201 -1991.6433 0 431300 -1991.6433 -1991.6433 -0.0013592133 0.00096575889 0.0033246162 -0.0083680151 -1991.6433 0 431400 -1991.6433 -1991.6433 9.6045297e-06 0.00037915626 -0.00037804846 2.7705787e-05 -1991.6433 0 431500 -1991.6433 -1991.6433 -1.5692083e-07 -1.4333948e-07 -3.7839556e-07 5.0972551e-08 -1991.6433 0 431514 -1991.6433 -1991.6433 5.252799e-08 6.3733395e-07 2.4444227e-07 -7.2419225e-07 -1991.6433 0 Loop time of 1.32071 on 1 procs for 830 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.64138578 -1991.64332241 -1991.64332241 Force two-norm initial, final = 2.50683 7.21619e-10 Force max component initial, final = 2.36464 5.22699e-10 Final line search alpha, max atom move = 1 5.22699e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0473 | 1.0473 | 1.0473 | 0.0 | 79.30 Neigh | 0.094527 | 0.094527 | 0.094527 | 0.0 | 7.16 Comm | 0.049566 | 0.049566 | 0.049566 | 0.0 | 3.75 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.07 Other | | 0.1282 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62490 ave 62490 max 62490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62490 Ave neighs/atom = 538.707 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431514 -1991.9262 -1991.9262 -2110.2603 748.00937 -336.31242 -6742.4777 -1991.9262 0 431600 -1991.9343 -1991.9343 22.421565 9.5696061 40.445117 17.249971 -1991.9343 0 431700 -1991.9344 -1991.9344 -23.86527 -52.756916 -12.090576 -6.7483182 -1991.9344 0 431800 -1991.9344 -1991.9344 1.8855879 6.8109858 -1.9888964 0.83467436 -1991.9344 0 431900 -1991.9344 -1991.9344 0.18676564 -0.003102782 0.11299311 0.45040658 -1991.9344 0 432000 -1991.9344 -1991.9344 0.048686412 0.010534197 0.046790605 0.088734435 -1991.9344 0 432100 -1991.9344 -1991.9344 0.008903243 0.012935752 0.007737491 0.0060364856 -1991.9344 0 432200 -1991.9344 -1991.9344 0.00016680114 0.00023904715 0.00024765398 1.370229e-05 -1991.9344 0 432269 -1991.9344 -1991.9344 6.5595148e-07 2.2862624e-06 2.5923007e-06 -2.9107087e-06 -1991.9344 0 Loop time of 1.2578 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.92618523 -1991.93441614 -1991.93441614 Force two-norm initial, final = 5.1313 8.66393e-09 Force max component initial, final = 4.86619 2.10072e-09 Final line search alpha, max atom move = 1 2.10072e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96591 | 0.96591 | 0.96591 | 0.0 | 76.79 Neigh | 0.12289 | 0.12289 | 0.12289 | 0.0 | 9.77 Comm | 0.048296 | 0.048296 | 0.048296 | 0.0 | 3.84 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.06 Other | | 0.1198 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62458 ave 62458 max 62458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62458 Ave neighs/atom = 538.431 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432269 -1992.3585 -1992.3585 -3169.6798 1028.0447 -476.73992 -10060.344 -1992.3585 0 432300 -1992.3758 -1992.3758 -924.82328 128.46726 -2087.4687 -815.46841 -1992.3758 0 432400 -1992.3772 -1992.3772 -56.769455 -114.11074 -82.564452 26.366828 -1992.3772 0 432500 -1992.3772 -1992.3772 8.7449878 1.804971 21.807815 2.6221777 -1992.3772 0 432600 -1992.3772 -1992.3772 0.9744192 0.89373745 4.6756661 -2.646146 -1992.3772 0 432700 -1992.3772 -1992.3772 -0.35327373 -0.78232655 -0.14059957 -0.13689507 -1992.3772 0 432800 -1992.3772 -1992.3772 -0.43127911 -0.10659762 -0.55265176 -0.63458795 -1992.3772 0 432900 -1992.3772 -1992.3772 -0.030974165 0.17783368 -0.31323106 0.042474885 -1992.3772 0 433000 -1992.3772 -1992.3772 0.00052243459 0.0052329353 0.0026017993 -0.0062674308 -1992.3772 0 433097 -1992.3772 -1992.3772 -3.9820338e-05 -0.00065655359 0.00012422576 0.00041286681 -1992.3772 0 Loop time of 1.35895 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 = -1992.35853935 -1992.37724662 -1992.37724662 Force two-norm initial, final = 7.65062 5.73739e-07 Force max component initial, final = 7.25977 4.73677e-07 Final line search alpha, max atom move = 1 4.73677e-07 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0315 | 1.0315 | 1.0315 | 0.0 | 75.91 Neigh | 0.14552 | 0.14552 | 0.14552 | 0.0 | 10.71 Comm | 0.053278 | 0.053278 | 0.053278 | 0.0 | 3.92 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.06 Other | | 0.1276 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62460 ave 62460 max 62460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62460 Ave neighs/atom = 538.448 Neighbor list builds = 142 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433097 -1992.9422 -1992.9422 -4254.1577 1191.7822 -672.83615 -13281.419 -1992.9422 0 433100 -1992.9486 -1992.9486 81.125119 -10751.335 -3865.966 14860.676 -1992.9486 0 433200 -1992.9754 -1992.9754 -364.6219 -916.02272 -170.48589 -7.3570872 -1992.9754 0 433300 -1992.9755 -1992.9755 18.414986 23.048261 62.614124 -30.417426 -1992.9755 0 433400 -1992.9755 -1992.9755 20.737015 37.520268 -17.809189 42.499964 -1992.9755 0 433500 -1992.9755 -1992.9755 -2.2313311 6.1114091 -20.545976 7.7405733 -1992.9755 0 433600 -1992.9755 -1992.9755 0.018736186 -0.063023682 0.10993127 0.0093009735 -1992.9755 0 433700 -1992.9755 -1992.9755 0.0056040956 0.0075442758 0.00055477749 0.0087132334 -1992.9755 0 433800 -1992.9755 -1992.9755 0.00013479523 6.5101768e-05 0.00019630509 0.00014297884 -1992.9755 0 433894 -1992.9755 -1992.9755 -8.5747753e-07 -1.6665001e-06 -3.0819574e-07 -5.9773671e-07 -1992.9755 0 Loop time of 1.3343 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 = -1992.94219955 -1992.97550194 -1992.97550194 Force two-norm initial, final = 10.0935 1.30286e-09 Force max component initial, final = 9.58219 1.20197e-09 Final line search alpha, max atom move = 1 1.20197e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99559 | 0.99559 | 0.99559 | 0.0 | 74.62 Neigh | 0.16413 | 0.16413 | 0.16413 | 0.0 | 12.30 Comm | 0.052345 | 0.052345 | 0.052345 | 0.0 | 3.92 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.06 Other | | 0.1212 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62453 ave 62453 max 62453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62453 Ave neighs/atom = 538.388 Neighbor list builds = 158 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433894 -1993.6802 -1993.6802 -5308.8147 1415.3532 -899.42138 -16442.376 -1993.6802 0 433900 -1993.7148 -1993.7148 -3008.1433 -1902.7415 -5757.3752 -1364.3131 -1993.7148 0 434000 -1993.7317 -1993.7317 -117.19305 55.149277 536.03893 -942.76735 -1993.7317 0 434100 -1993.7319 -1993.7319 2.1190365 -7.3755958 14.344699 -0.61199384 -1993.7319 0 434200 -1993.7319 -1993.7319 -3.8539898 -10.921338 4.8325847 -5.4732166 -1993.7319 0 434300 -1993.7319 -1993.7319 0.80457464 -7.017759 3.6186563 5.8128266 -1993.7319 0 434400 -1993.7319 -1993.7319 -0.84379809 -0.079420467 -1.0099795 -1.4419943 -1993.7319 0 434500 -1993.7319 -1993.7319 -0.60447444 -0.083023966 -0.81303863 -0.91736073 -1993.7319 0 434600 -1993.7319 -1993.7319 0.79548995 0.83009886 0.85579457 0.70057642 -1993.7319 0 434700 -1993.7319 -1993.7319 0.0082731935 -0.016285432 0.057841389 -0.016736377 -1993.7319 0 434800 -1993.7319 -1993.7319 0.0021174504 0.0011679338 0.0035386473 0.0016457702 -1993.7319 0 434835 -1993.7319 -1993.7319 2.231335e-05 0.00010288049 -0.00013244858 9.6508147e-05 -1993.7319 0 Loop time of 1.5363 on 1 procs for 941 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.68016035 -1993.7319295 -1993.7319295 Force two-norm initial, final = 12.4929 1.8476e-07 Force max component initial, final = 11.8595 9.55027e-08 Final line search alpha, max atom move = 1 9.55027e-08 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1593 | 1.1593 | 1.1593 | 0.0 | 75.46 Neigh | 0.17665 | 0.17665 | 0.17665 | 0.0 | 11.50 Comm | 0.059719 | 0.059719 | 0.059719 | 0.0 | 3.89 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.06 Other | | 0.1394 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 176 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434835 -1994.5734 -1994.5734 -6267.0891 1460.6329 -1045.9286 -19215.972 -1994.5734 0 434900 -1994.6444 -1994.6444 -171.07212 -285.506 -31.533334 -196.17703 -1994.6444 0 435000 -1994.6462 -1994.6462 -152.05733 39.600787 9.205665 -504.97844 -1994.6462 0 435100 -1994.6464 -1994.6464 4.7328816 5.0144145 4.264614 4.9196163 -1994.6464 0 435200 -1994.6464 -1994.6464 1.2356634 1.3847768 3.6303052 -1.3080918 -1994.6464 0 435300 -1994.6464 -1994.6464 -0.2129358 0.79882357 -0.45036679 -0.98726418 -1994.6464 0 435400 -1994.6464 -1994.6464 0.030072082 0.099778348 -0.16229074 0.15272863 -1994.6464 0 435500 -1994.6464 -1994.6464 -0.30030092 -0.11563111 -0.5681869 -0.21708475 -1994.6464 0 435600 -1994.6464 -1994.6464 -0.07176086 0.021027106 -0.17264649 -0.063663195 -1994.6464 0 435700 -1994.6464 -1994.6464 0.0043167128 0.0041663795 0.0061211322 0.0026626269 -1994.6464 0 435759 -1994.6464 -1994.6464 -3.269122e-05 -3.8821802e-05 3.5644917e-06 -6.2816348e-05 -1994.6464 0 Loop time of 1.59995 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.57335197 -1994.6463882 -1994.6463882 Force two-norm initial, final = 14.6012 5.75954e-08 Force max component initial, final = 13.8553 4.52929e-08 Final line search alpha, max atom move = 1 4.52929e-08 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2018 | 1.2018 | 1.2018 | 0.0 | 75.12 Neigh | 0.18467 | 0.18467 | 0.18467 | 0.0 | 11.54 Comm | 0.062275 | 0.062275 | 0.062275 | 0.0 | 3.89 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.06 Other | | 0.1499 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 180 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435759 -1995.6144 -1995.6144 -7099.886 1508.2747 -1146.2985 -21661.634 -1995.6144 0 435800 -1995.7023 -1995.7023 -1139.2156 -453.42471 -4542.978 1578.7559 -1995.7023 0 435900 -1995.7088 -1995.7088 -39.586871 -75.74984 -99.652873 56.6421 -1995.7088 0 436000 -1995.7089 -1995.7089 34.064541 28.632216 46.871889 26.689517 -1995.7089 0 436097 -1995.7089 -1995.7089 -0.17812609 0.027448606 -0.82195875 0.26013189 -1995.7089 0 Loop time of 0.714368 on 1 procs for 338 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.61439277 -1995.70891132 -1995.70891132 Force two-norm initial, final = 16.4607 0.000732642 Force max component initial, final = 15.6123 0.000592182 Final line search alpha, max atom move = 1 0.000592182 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44113 | 0.44113 | 0.44113 | 0.0 | 61.75 Neigh | 0.18582 | 0.18582 | 0.18582 | 0.0 | 26.01 Comm | 0.031152 | 0.031152 | 0.031152 | 0.0 | 4.36 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.05 Other | | 0.05583 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 Neighbor list builds = 168 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436097 -1996.78 -1996.78 -7711.849 1425.7243 -1137.2712 -23424 -1996.78 0 436100 -1996.8019 -1996.8019 416.98165 -19317.253 -8266.0158 28834.214 -1996.8019 0 436200 -1996.8919 -1996.8919 388.83331 -613.14384 1277.9091 501.73468 -1996.8919 0 436300 -1996.8928 -1996.8928 -130.08632 -332.78786 -43.270495 -14.200588 -1996.8928 0 436400 -1996.8928 -1996.8928 33.108928 66.935543 55.640215 -23.248974 -1996.8928 0 436500 -1996.8928 -1996.8928 1.1392787 -3.2899199 -7.4484963 14.156252 -1996.8928 0 436600 -1996.8928 -1996.8928 -1.2791913 -1.8240053 -3.3698342 1.3562655 -1996.8928 0 436700 -1996.8928 -1996.8928 -0.84224057 1.4074063 -2.7833687 -1.1507593 -1996.8928 0 436800 -1996.8928 -1996.8928 -0.092821717 -0.032146391 -0.16389097 -0.082427796 -1996.8928 0 436900 -1996.8928 -1996.8928 -4.1826449e-05 -2.6885975e-05 -3.2038472e-05 -6.6554899e-05 -1996.8928 0 437000 -1996.8928 -1996.8928 -3.6735602e-08 -3.0667756e-08 -7.4535244e-08 -5.0038067e-09 -1996.8928 0 437009 -1996.8928 -1996.8928 -4.7898024e-08 1.2324336e-08 -5.1185663e-08 -1.0483274e-07 -1996.8928 0 Loop time of 1.55875 on 1 procs for 912 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.77996447 -1996.89284864 -1996.89284864 Force two-norm initial, final = 17.7986 9.83863e-11 Force max component initial, final = 16.875 7.5526e-11 Final line search alpha, max atom move = 1 7.5526e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1575 | 1.1575 | 1.1575 | 0.0 | 74.26 Neigh | 0.19697 | 0.19697 | 0.19697 | 0.0 | 12.64 Comm | 0.061182 | 0.061182 | 0.061182 | 0.0 | 3.93 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.06 Other | | 0.1419 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 195 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437009 -1998.0194 -1998.0194 -7922.9157 1167.3627 -1022.8535 -23913.256 -1998.0194 0 437100 -1998.1386 -1998.1386 68.791969 -591.14549 596.14684 201.37455 -1998.1386 0 437200 -1998.1404 -1998.1404 11.558464 8.4347397 20.135632 6.1050194 -1998.1404 0 437300 -1998.1404 -1998.1404 56.360764 80.183686 18.156645 70.741962 -1998.1404 0 437400 -1998.1404 -1998.1404 0.65746868 0.52381368 0.60650103 0.84209132 -1998.1404 0 437500 -1998.1404 -1998.1404 -0.16445633 -0.28501383 -0.024781346 -0.18357383 -1998.1404 0 437600 -1998.1404 -1998.1404 0.0010434381 0.0020310587 0.0014203343 -0.00032107873 -1998.1404 0 437700 -1998.1404 -1998.1404 -1.9399889e-05 -1.7110893e-05 -1.5990634e-05 -2.509814e-05 -1998.1404 0 437800 -1998.1404 -1998.1404 7.133758e-08 9.9426599e-08 6.3993144e-09 1.0818683e-07 -1998.1404 0 437823 -1998.1404 -1998.1404 -1.1979257e-07 2.4917326e-08 -2.1378333e-07 -1.705117e-07 -1998.1404 0 Loop time of 1.39419 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.01937771 -1998.14038253 -1998.14038253 Force two-norm initial, final = 18.1804 2.27477e-10 Force max component initial, final = 17.2192 1.53874e-10 Final line search alpha, max atom move = 1 1.53874e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.03 | 1.03 | 1.03 | 0.0 | 73.88 Neigh | 0.18106 | 0.18106 | 0.18106 | 0.0 | 12.99 Comm | 0.054631 | 0.054631 | 0.054631 | 0.0 | 3.92 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.07 Other | | 0.1273 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 172 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437823 -1999.2394 -1999.2394 -7613.2517 633.58526 -704.51868 -22768.822 -1999.2394 0 437900 -1999.3491 -1999.3491 -206.70865 -269.60598 -554.68521 204.16522 -1999.3491 0 438000 -1999.3504 -1999.3504 15.41714 41.448175 -44.028703 48.831949 -1999.3504 0 438100 -1999.3504 -1999.3504 -13.271264 -19.733279 3.2909056 -23.371419 -1999.3504 0 438200 -1999.3504 -1999.3504 11.03457 1.3454331 26.467221 5.2910558 -1999.3504 0 438300 -1999.3504 -1999.3504 -13.572641 -0.64993716 -25.461716 -14.60627 -1999.3504 0 438400 -1999.3504 -1999.3504 -0.26279232 -1.3556349 -0.4387339 1.0059918 -1999.3504 0 438500 -1999.3504 -1999.3504 0.19042988 0.13071149 0.2585461 0.18203204 -1999.3504 0 438600 -1999.3504 -1999.3504 0.0030698895 0.0092045736 0.0012906648 -0.00128557 -1999.3504 0 438700 -1999.3504 -1999.3504 7.7025333e-05 0.00015732208 -0.0010941765 0.0011679304 -1999.3504 0 438702 -1999.3504 -1999.3504 4.8809106e-05 3.7361805e-05 5.8592884e-05 5.0472628e-05 -1999.3504 0 Loop time of 1.56967 on 1 procs for 879 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.23936389 -1999.35041085 -1999.35041085 Force two-norm initial, final = 17.3061 1.58742e-07 Force max component initial, final = 16.3872 4.21542e-08 Final line search alpha, max atom move = 1 4.21542e-08 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1503 | 1.1503 | 1.1503 | 0.0 | 73.28 Neigh | 0.21082 | 0.21082 | 0.21082 | 0.0 | 13.43 Comm | 0.062652 | 0.062652 | 0.062652 | 0.0 | 3.99 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.06 Other | | 0.1447 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 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 : 438702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438702 -2000.293 -2000.293 -6563.0788 -136.94773 -263.37341 -19288.915 -2000.293 0 438800 -2000.3711 -2000.3711 193.87208 -507.92923 35.262053 1054.2834 -2000.3711 0 438900 -2000.3714 -2000.3714 -10.486301 -25.909424 -30.312492 24.763014 -2000.3714 0 439000 -2000.3714 -2000.3714 -0.58723024 12.95141 -18.740682 4.0275805 -2000.3714 0 439100 -2000.3714 -2000.3714 -1.8231805 -2.4428699 -1.0259534 -2.0007182 -2000.3714 0 439200 -2000.3714 -2000.3714 0.095111805 -0.068398733 0.30267537 0.051058782 -2000.3714 0 439300 -2000.3714 -2000.3714 0.074098947 -0.13911573 -0.27393304 0.63534561 -2000.3714 0 439400 -2000.3714 -2000.3714 -0.012025896 0.0096458659 -0.025727353 -0.019996201 -2000.3714 0 439500 -2000.3714 -2000.3714 -1.1567859e-05 -1.0500574e-05 -1.2238507e-05 -1.1964498e-05 -2000.3714 0 439600 -2000.3714 -2000.3714 -1.7437247e-07 -3.1036386e-07 -5.6449699e-07 3.5174343e-07 -2000.3714 0 439646 -2000.3714 -2000.3714 1.3130853e-07 2.9579851e-08 2.4137963e-07 1.2296612e-07 -2000.3714 0 Loop time of 1.58502 on 1 procs for 944 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.29302472 -2000.37141847 -2000.37141847 Force two-norm initial, final = 14.6497 2.1163e-10 Force max component initial, final = 13.8765 1.73592e-10 Final line search alpha, max atom move = 1 1.73592e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1831 | 1.1831 | 1.1831 | 0.0 | 74.64 Neigh | 0.19311 | 0.19311 | 0.19311 | 0.0 | 12.18 Comm | 0.063004 | 0.063004 | 0.063004 | 0.0 | 3.98 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.06 Other | | 0.1447 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 194 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 : 439646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439646 -2000.9934 -2000.9934 -4266.324 -850.86326 417.78421 -12365.893 -2000.9934 0 439700 -2001.0241 -2001.0241 527.64951 -166.79187 534.86949 1214.8709 -2001.0241 0 439800 -2001.0253 -2001.0253 23.930531 22.543653 81.949067 -32.701126 -2001.0253 0 439900 -2001.0254 -2001.0254 -4.9942274 -4.5663145 1.799463 -12.215831 -2001.0254 0 440000 -2001.0254 -2001.0254 -0.32560369 -0.63172981 1.4643281 -1.8094094 -2001.0254 0 440100 -2001.0254 -2001.0254 -0.68297853 -0.47024969 -1.1534472 -0.42523872 -2001.0254 0 440200 -2001.0254 -2001.0254 -0.0052356278 -0.0044685665 -0.0079716065 -0.0032667103 -2001.0254 0 440300 -2001.0254 -2001.0254 -0.00019235569 -2.2800612e-05 -3.1935178e-05 -0.00052233128 -2001.0254 0 440400 -2001.0254 -2001.0254 -1.4304056e-07 -1.6648372e-06 8.9216636e-07 3.4354918e-07 -2001.0254 0 440500 -2001.0254 -2001.0254 7.5536494e-08 1.0342594e-07 7.2407316e-08 5.077623e-08 -2001.0254 0 440537 -2001.0254 -2001.0254 6.9389881e-08 1.5204897e-08 5.066038e-08 1.4230437e-07 -2001.0254 0 Loop time of 1.53369 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.99335684 -2001.02535797 -2001.02535797 Force two-norm initial, final = 9.4301 1.18088e-10 Force max component initial, final = 8.89285 1.02343e-10 Final line search alpha, max atom move = 1 1.02343e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1511 | 1.1511 | 1.1511 | 0.0 | 75.05 Neigh | 0.17734 | 0.17734 | 0.17734 | 0.0 | 11.56 Comm | 0.059933 | 0.059933 | 0.059933 | 0.0 | 3.91 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.06 Other | | 0.1442 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 168 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440537 -2001.1778 -2001.1778 -1094.57 -1721.4762 1380.8838 -2943.1176 -2001.1778 0 440600 -2001.1795 -2001.1795 24.229385 30.938019 68.58478 -26.834644 -2001.1795 0 440700 -2001.1796 -2001.1796 5.8497754 2.7470774 10.258129 4.5441193 -2001.1796 0 440800 -2001.1796 -2001.1796 -3.1285834 -0.26113012 -4.5923802 -4.5322398 -2001.1796 0 440900 -2001.1796 -2001.1796 -0.0030185188 0.032104037 -0.07489203 0.033732436 -2001.1796 0 441000 -2001.1796 -2001.1796 0.22557454 -0.4046796 0.092217276 0.98918594 -2001.1796 0 441100 -2001.1796 -2001.1796 0.00043597856 -0.00093180541 0.0011770124 0.0010627287 -2001.1796 0 441200 -2001.1796 -2001.1796 5.5929394e-06 8.306551e-06 -1.112648e-05 1.9598747e-05 -2001.1796 0 441300 -2001.1796 -2001.1796 9.1598118e-08 3.9194733e-07 -3.2695205e-07 2.0979908e-07 -2001.1796 0 441400 -2001.1796 -2001.1796 2.0743502e-08 1.2320164e-07 -6.7740116e-09 -5.4197128e-08 -2001.1796 0 441413 -2001.1796 -2001.1796 -6.9124384e-08 -7.4722838e-08 -5.6081818e-08 -7.6568494e-08 -2001.1796 0 Loop time of 1.41834 on 1 procs for 876 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.17776381 -2001.17955408 -2001.17955408 Force two-norm initial, final = 2.74521 2.12997e-10 Force max component initial, final = 2.11605 5.5052e-11 Final line search alpha, max atom move = 1 5.5052e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1091 | 1.1091 | 1.1091 | 0.0 | 78.19 Neigh | 0.11802 | 0.11802 | 0.11802 | 0.0 | 8.32 Comm | 0.053917 | 0.053917 | 0.053917 | 0.0 | 3.80 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.02 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.06 Other | | 0.1361 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441413 -2000.8169 -2000.8169 2303.9704 -2625.7872 2410.4797 7127.2188 -2000.8169 0 441500 -2000.827 -2000.827 85.862345 17.653897 178.15662 61.776523 -2000.827 0 441600 -2000.8271 -2000.8271 32.148384 45.108079 14.909253 36.427821 -2000.8271 0 441700 -2000.8271 -2000.8271 -4.0344316 0.84681631 -7.4173049 -5.5328062 -2000.8271 0 441800 -2000.8271 -2000.8271 0.32213203 -1.3572324 1.0922269 1.2314016 -2000.8271 0 441900 -2000.8271 -2000.8271 0.56353506 0.77231314 0.32884906 0.58944299 -2000.8271 0 442000 -2000.8271 -2000.8271 0.27057033 0.65457825 -0.42231634 0.57944909 -2000.8271 0 442100 -2000.8271 -2000.8271 0.10784633 0.051868603 0.20874096 0.062929426 -2000.8271 0 442200 -2000.8271 -2000.8271 -0.0093735731 -0.0039055938 -0.013893158 -0.010321967 -2000.8271 0 442300 -2000.8271 -2000.8271 -0.0010599141 -0.001360313 0.00014307297 -0.0019625023 -2000.8271 0 442400 -2000.8271 -2000.8271 -3.0634627e-06 -1.7891998e-05 9.8618658e-06 -1.1602555e-06 -2000.8271 0 442500 -2000.8271 -2000.8271 6.7261251e-06 1.1840437e-05 4.1956645e-06 4.1422738e-06 -2000.8271 0 442506 -2000.8271 -2000.8271 1.7324361e-07 4.8876095e-07 -3.9712823e-07 4.2809811e-07 -2000.8271 0 Loop time of 1.68707 on 1 procs for 1093 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.81692227 -2000.82708512 -2000.82708512 Force two-norm initial, final = 6.0063 1.13776e-09 Force max component initial, final = 5.12408 3.51476e-10 Final line search alpha, max atom move = 1 3.51476e-10 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.355 | 1.355 | 1.355 | 0.0 | 80.31 Neigh | 0.10369 | 0.10369 | 0.10369 | 0.0 | 6.15 Comm | 0.063075 | 0.063075 | 0.063075 | 0.0 | 3.74 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.07 Other | | 0.164 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442506 -2000.0418 -2000.0418 5298.2244 -2793.987 2984.9031 15703.757 -2000.0418 0 442600 -2000.0866 -2000.0866 28.754267 303.75685 -117.20575 -100.2883 -2000.0866 0 442700 -2000.0871 -2000.0871 -18.556662 -21.395155 -15.590159 -18.684672 -2000.0871 0 442800 -2000.0871 -2000.0871 -30.999353 -30.357901 -35.7814 -26.858756 -2000.0871 0 442900 -2000.0871 -2000.0871 -0.28560258 -3.5228522 3.8788372 -1.2127927 -2000.0871 0 443000 -2000.0871 -2000.0871 -0.010934138 -0.010350341 0.035723575 -0.058175647 -2000.0871 0 443100 -2000.0871 -2000.0871 0.012536645 -0.0010966013 -0.041362696 0.080069233 -2000.0871 0 443200 -2000.0871 -2000.0871 -0.048309449 -0.023355147 -0.042019841 -0.079553359 -2000.0871 0 443274 -2000.0871 -2000.0871 0.037833516 0.02632946 -0.020803661 0.10797475 -2000.0871 0 Loop time of 1.30522 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.04183908 -2000.08707413 -2000.08707413 Force two-norm initial, final = 12.3024 8.15461e-05 Force max component initial, final = 11.2914 7.76315e-05 Final line search alpha, max atom move = 1 7.76315e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95432 | 0.95432 | 0.95432 | 0.0 | 73.12 Neigh | 0.18211 | 0.18211 | 0.18211 | 0.0 | 13.95 Comm | 0.052052 | 0.052052 | 0.052052 | 0.0 | 3.99 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.06 Other | | 0.1158 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 184 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 : 443274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443274 -1999.0562 -1999.0562 7036.9917 -3104.1797 3260.6524 20954.503 -1999.0562 0 443300 -1999.1256 -1999.1256 457.35049 303.70504 944.79979 123.54664 -1999.1256 0 443400 -1999.1329 -1999.1329 50.814903 247.53411 -15.923819 -79.165578 -1999.1329 0 443500 -1999.133 -1999.133 12.959201 46.531093 -16.035299 8.3818091 -1999.133 0 443600 -1999.133 -1999.133 2.6913859 3.2192235 2.2394834 2.6154508 -1999.133 0 443700 -1999.133 -1999.133 -0.11706382 -0.65007775 0.18559897 0.11328731 -1999.133 0 443800 -1999.133 -1999.133 0.036602057 0.13543311 -0.41058496 0.38495803 -1999.133 0 443900 -1999.133 -1999.133 0.006698419 0.043642073 0.029283772 -0.052830588 -1999.133 0 444000 -1999.133 -1999.133 0.00014398743 0.00015494893 0.00012003616 0.00015697721 -1999.133 0 444100 -1999.133 -1999.133 3.9626734e-07 -2.4769668e-07 4.3964578e-06 -2.9599591e-06 -1999.133 0 444164 -1999.133 -1999.133 3.5105423e-08 5.9289803e-08 -7.1736426e-09 5.3200109e-08 -1999.133 0 Loop time of 1.47594 on 1 procs for 890 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.05623913 -1999.13296347 -1999.13296347 Force two-norm initial, final = 16.2484 7.0568e-11 Force max component initial, final = 15.0707 4.2663e-11 Final line search alpha, max atom move = 1 4.2663e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1049 | 1.1049 | 1.1049 | 0.0 | 74.86 Neigh | 0.17562 | 0.17562 | 0.17562 | 0.0 | 11.90 Comm | 0.058501 | 0.058501 | 0.058501 | 0.0 | 3.96 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.06 Other | | 0.1357 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 168 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 : 444164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444164 -1998.415 -1998.415 5088.0962 1109.2026 -527.6882 14682.774 -1998.415 0 444200 -1998.4503 -1998.4503 -345.94856 -283.99559 -479.16117 -274.68892 -1998.4503 0 444300 -1998.4531 -1998.4531 -107.78154 263.91363 -168.76777 -418.49049 -1998.4531 0 444400 -1998.4532 -1998.4532 -2.6330171 -0.90888879 16.53585 -23.526013 -1998.4532 0 444500 -1998.4532 -1998.4532 -10.67282 -10.504043 -5.8721211 -15.642294 -1998.4532 0 444600 -1998.4532 -1998.4532 -0.05281988 -0.21757157 -0.059718523 0.11883045 -1998.4532 0 444700 -1998.4532 -1998.4532 0.027368054 -0.11438297 0.18888449 0.0076026357 -1998.4532 0 444800 -1998.4532 -1998.4532 0.0073493077 0.012562373 -0.028397466 0.037883016 -1998.4532 0 444900 -1998.4532 -1998.4532 0.0079309341 0.0099644689 0.0072024463 0.0066258872 -1998.4532 0 445000 -1998.4532 -1998.4532 -2.5489833e-07 2.4764631e-08 -1.8271451e-07 -6.0674511e-07 -1998.4532 0 445024 -1998.4532 -1998.4532 -1.2703447e-07 -1.2116595e-07 -4.2366072e-08 -2.1757139e-07 -1998.4532 0 Loop time of 1.45905 on 1 procs for 860 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.41500465 -1998.45318031 -1998.45318031 Force two-norm initial, final = 11.188 2.39334e-10 Force max component initial, final = 10.5636 1.56528e-10 Final line search alpha, max atom move = 1 1.56528e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0847 | 1.0847 | 1.0847 | 0.0 | 74.34 Neigh | 0.18125 | 0.18125 | 0.18125 | 0.0 | 12.42 Comm | 0.057237 | 0.057237 | 0.057237 | 0.0 | 3.92 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.06 Other | | 0.1348 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 170 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445024 -1997.2981 -1997.2981 7933.7376 -2897.113 2757.1637 23941.162 -1997.2981 0 445100 -1997.3937 -1997.3937 -9.1468687 255.94354 -364.51152 81.12737 -1997.3937 0 445200 -1997.3951 -1997.3951 -9.692835 -13.253874 4.3428561 -20.167488 -1997.3951 0 445300 -1997.3951 -1997.3951 -5.7718603 -7.0877898 -5.5088869 -4.7189041 -1997.3951 0 445400 -1997.3951 -1997.3951 -1.2281244 -0.93843643 -1.6187834 -1.1271533 -1997.3951 0 445500 -1997.3951 -1997.3951 0.050507783 0.12006199 0.4260052 -0.39454384 -1997.3951 0 445600 -1997.3951 -1997.3951 -0.18952633 -0.26480662 -0.14390661 -0.15986577 -1997.3951 0 445700 -1997.3951 -1997.3951 0.16669286 0.15871753 -0.11755026 0.45891129 -1997.3951 0 445744 -1997.3951 -1997.3951 0.00055774302 0.029401912 -0.01828207 -0.0094466131 -1997.3951 0 Loop time of 1.27162 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.29806267 -1997.39507869 -1997.39507869 Force two-norm initial, final = 18.4121 4.34423e-05 Force max component initial, final = 17.229 2.11698e-05 Final line search alpha, max atom move = 1 2.11698e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94718 | 0.94718 | 0.94718 | 0.0 | 74.49 Neigh | 0.15392 | 0.15392 | 0.15392 | 0.0 | 12.10 Comm | 0.049739 | 0.049739 | 0.049739 | 0.0 | 3.91 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.06 Other | | 0.1198 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 134 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 : 445744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445744 -1996.3231 -1996.3231 7715.7474 -2442.8339 2500.9304 23089.146 -1996.3231 0 445800 -1996.4074 -1996.4074 -213.83847 -525.14171 522.16774 -638.54145 -1996.4074 0 445900 -1996.4101 -1996.4101 -8.8870258 -49.460602 27.146349 -4.3468246 -1996.4101 0 446000 -1996.4101 -1996.4101 7.2167197 14.514883 6.9392861 0.19598994 -1996.4101 0 446100 -1996.4101 -1996.4101 -13.382184 -14.946768 -13.05952 -12.140265 -1996.4101 0 446200 -1996.4101 -1996.4101 -0.73610255 -0.10088622 -0.98723365 -1.1201878 -1996.4101 0 446300 -1996.4101 -1996.4101 0.47715399 -0.11718198 0.12088754 1.4277564 -1996.4101 0 446400 -1996.4101 -1996.4101 0.040555498 -0.015632321 0.02081613 0.11648268 -1996.4101 0 446500 -1996.4101 -1996.4101 0.0033814215 0.0027962671 0.0034290306 0.0039189669 -1996.4101 0 446600 -1996.4101 -1996.4101 7.7134798e-07 -3.4583891e-06 5.2446876e-06 5.2774551e-07 -1996.4101 0 446671 -1996.4101 -1996.4101 7.9108791e-08 -1.1124774e-07 -2.3488828e-08 3.7206295e-07 -1996.4101 0 Loop time of 1.53253 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 = -1996.32308579 -1996.41011931 -1996.41011931 Force two-norm initial, final = 17.6761 3.51634e-10 Force max component initial, final = 16.6224 2.67847e-10 Final line search alpha, max atom move = 1 2.67847e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1644 | 1.1644 | 1.1644 | 0.0 | 75.98 Neigh | 0.16375 | 0.16375 | 0.16375 | 0.0 | 10.68 Comm | 0.059885 | 0.059885 | 0.059885 | 0.0 | 3.91 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.02 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.06 Other | | 0.1432 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 165 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446671 -1995.4792 -1995.4792 6638.9926 -2345.3883 2128.4619 20133.904 -1995.4792 0 446700 -1995.5422 -1995.5422 -960.47541 -1327.6093 -379.18137 -1174.6355 -1995.5422 0 446800 -1995.5466 -1995.5466 -50.002021 -120.31952 -9.9667159 -19.719833 -1995.5466 0 446900 -1995.5467 -1995.5467 -25.612902 -4.0650288 -10.206982 -62.566696 -1995.5467 0 447000 -1995.5467 -1995.5467 -3.9124709 -7.9957975 -11.181726 7.4401109 -1995.5467 0 447100 -1995.5467 -1995.5467 0.30612273 1.089794 -2.3463986 2.1749728 -1995.5467 0 447200 -1995.5467 -1995.5467 0.046254598 0.018928617 0.057417861 0.062417318 -1995.5467 0 447300 -1995.5467 -1995.5467 -0.0044991024 -0.021866004 -0.0031654171 0.011534114 -1995.5467 0 447400 -1995.5467 -1995.5467 5.3360637e-05 0.0023221934 -0.00038057096 -0.0017815406 -1995.5467 0 447498 -1995.5467 -1995.5467 -4.5023733e-08 -5.2337521e-07 2.605838e-07 1.2772021e-07 -1995.5467 0 Loop time of 1.43858 on 1 procs for 827 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.4792438 -1995.54665985 -1995.54665985 Force two-norm initial, final = 15.4353 9.72664e-10 Force max component initial, final = 14.5006 3.77097e-10 Final line search alpha, max atom move = 1 3.77097e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0593 | 1.0593 | 1.0593 | 0.0 | 73.64 Neigh | 0.18818 | 0.18818 | 0.18818 | 0.0 | 13.08 Comm | 0.0569 | 0.0569 | 0.0569 | 0.0 | 3.96 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.06 Other | | 0.1331 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 177 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447498 -1994.7825 -1994.7825 5554.956 -1897.8194 1722.7742 16839.913 -1994.7825 0 447500 -1994.7861 -1994.7861 807.36912 3278.9086 2372.8382 -3229.6394 -1994.7861 0 447600 -1994.8297 -1994.8297 -13.544484 -38.787878 -36.374195 34.52862 -1994.8297 0 447700 -1994.8298 -1994.8298 -14.504385 -114.69667 -16.203101 87.386613 -1994.8298 0 447800 -1994.8298 -1994.8298 3.6951925 4.9713023 1.5738771 4.5403979 -1994.8298 0 447900 -1994.8298 -1994.8298 -0.55137788 -3.3112111 0.94054445 0.71653306 -1994.8298 0 448000 -1994.8298 -1994.8298 -0.20202505 -0.82180603 -0.23353518 0.44926605 -1994.8298 0 448100 -1994.8298 -1994.8298 0.43012173 1.0035318 -0.29157706 0.57841046 -1994.8298 0 448116 -1994.8298 -1994.8298 0.2453524 0.83164432 -0.37907834 0.28349121 -1994.8298 0 Loop time of 1.06925 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 = -1994.78253555 -1994.82983487 -1994.82983487 Force two-norm initial, final = 12.8924 0.00100328 Force max component initial, final = 12.1325 0.000599376 Final line search alpha, max atom move = 1 0.000599376 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77934 | 0.77934 | 0.77934 | 0.0 | 72.89 Neigh | 0.14898 | 0.14898 | 0.14898 | 0.0 | 13.93 Comm | 0.042726 | 0.042726 | 0.042726 | 0.0 | 4.00 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.06 Other | | 0.09738 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 140 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448116 -1994.2397 -1994.2397 4294.8495 -1597.7118 1319.4886 13162.772 -1994.2397 0 448200 -1994.2683 -1994.2683 -161.2127 -280.61275 -105.13483 -97.890507 -1994.2683 0 448300 -1994.2689 -1994.2689 3.2262104 8.8412118 42.726917 -41.889497 -1994.2689 0 448400 -1994.2689 -1994.2689 1.4654427 0.92754234 -8.64722 12.116006 -1994.2689 0 448500 -1994.2689 -1994.2689 0.61113698 -0.043086042 0.77255896 1.103938 -1994.2689 0 448600 -1994.2689 -1994.2689 -1.8756064 -0.90323515 -3.5143578 -1.2092264 -1994.2689 0 448700 -1994.2689 -1994.2689 -0.11560957 -0.25406019 0.026691189 -0.11945971 -1994.2689 0 448743 -1994.2689 -1994.2689 0.086580092 0.045299016 0.23618975 -0.021748487 -1994.2689 0 Loop time of 1.1609 on 1 procs for 627 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.23969848 -1994.26889322 -1994.26889322 Force two-norm initial, final = 10.0812 0.000324039 Force max component initial, final = 9.48614 0.000170254 Final line search alpha, max atom move = 1 0.000170254 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82494 | 0.82494 | 0.82494 | 0.0 | 71.06 Neigh | 0.18342 | 0.18342 | 0.18342 | 0.0 | 15.80 Comm | 0.046962 | 0.046962 | 0.046962 | 0.0 | 4.05 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.06 Other | | 0.1047 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 166 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448743 -1993.8515 -1993.8515 3149.8386 -1237.4388 989.29977 9697.6549 -1993.8515 0 448800 -1993.8665 -1993.8665 -45.204144 68.902645 -112.69863 -91.81645 -1993.8665 0 448900 -1993.8669 -1993.8669 -7.7949299 -2.5693598 2.0720995 -22.887529 -1993.8669 0 449000 -1993.8669 -1993.8669 -25.696809 -15.454045 4.3946298 -66.031011 -1993.8669 0 449100 -1993.8669 -1993.8669 -0.64652907 1.6468763 -1.7413449 -1.8451186 -1993.8669 0 449200 -1993.8669 -1993.8669 0.13637243 -0.0082692896 -0.020130224 0.43751681 -1993.8669 0 449300 -1993.8669 -1993.8669 0.2996679 0.149527 0.35854141 0.3909353 -1993.8669 0 449362 -1993.8669 -1993.8669 -0.084383592 -0.10326983 0.0393708 -0.18925174 -1993.8669 0 Loop time of 1.07499 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 = -1993.85152003 -1993.86688024 -1993.86688024 Force two-norm initial, final = 7.41211 0.00016063 Force max component initial, final = 6.99059 0.000136422 Final line search alpha, max atom move = 1 0.000136422 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79796 | 0.79796 | 0.79796 | 0.0 | 74.23 Neigh | 0.132 | 0.132 | 0.132 | 0.0 | 12.28 Comm | 0.04273 | 0.04273 | 0.04273 | 0.0 | 3.97 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.06 Other | | 0.1015 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449362 -1993.619 -1993.619 1877.488 -602.11537 556.74051 5677.8389 -1993.619 0 449400 -1993.6242 -1993.6242 109.42107 164.24129 106.48517 57.536748 -1993.6242 0 449500 -1993.6246 -1993.6246 11.080711 16.968001 8.1391341 8.1349984 -1993.6246 0 449600 -1993.6246 -1993.6246 0.67335053 0.56534065 0.92745641 0.52725452 -1993.6246 0 449700 -1993.6246 -1993.6246 -0.83295846 -1.2957684 -0.89013936 -0.3129676 -1993.6246 0 449800 -1993.6246 -1993.6246 -0.060771533 -0.16536836 -0.055497725 0.038551487 -1993.6246 0 449900 -1993.6246 -1993.6246 0.00051544517 0.00037666854 0.0038162228 -0.0026465558 -1993.6246 0 450000 -1993.6246 -1993.6246 1.6208861e-06 -8.8221006e-05 1.44375e-05 7.8646164e-05 -1993.6246 0 450100 -1993.6246 -1993.6246 -4.0207382e-06 -6.3718184e-06 2.1477305e-08 -5.7118735e-06 -1993.6246 0 450200 -1993.6246 -1993.6246 8.419049e-07 2.5240098e-06 5.0665863e-07 -5.049537e-07 -1993.6246 0 450208 -1993.6246 -1993.6246 2.3795268e-07 5.9385507e-07 -2.7457559e-07 3.9457855e-07 -1993.6246 0 Loop time of 1.34711 on 1 procs for 846 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.619006 -1993.62456969 -1993.62456969 Force two-norm initial, final = 4.33745 5.68944e-10 Force max component initial, final = 4.09363 4.2821e-10 Final line search alpha, max atom move = 1 4.2821e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0393 | 1.0393 | 1.0393 | 0.0 | 77.15 Neigh | 0.12863 | 0.12863 | 0.12863 | 0.0 | 9.55 Comm | 0.051956 | 0.051956 | 0.051956 | 0.0 | 3.86 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.07 Other | | 0.1261 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 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 : 450208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450208 -1993.5395 -1993.5395 657.87852 -252.95795 240.07263 1986.5209 -1993.5395 0 450300 -1993.5401 -1993.5401 15.074215 34.33509 -31.537758 42.425314 -1993.5401 0 450400 -1993.5401 -1993.5401 -2.8731989 0.64670937 -2.7829312 -6.4833747 -1993.5401 0 450500 -1993.5401 -1993.5401 2.3275339 0.30611586 3.8667495 2.8097365 -1993.5401 0 450600 -1993.5401 -1993.5401 -0.86636055 -0.11758945 -1.1850518 -1.2964404 -1993.5401 0 450636 -1993.5401 -1993.5401 0.010591644 0.024904864 0.014075016 -0.0072049468 -1993.5401 0 Loop time of 0.760932 on 1 procs for 428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.53946093 -1993.54014878 -1993.54014878 Force two-norm initial, final = 1.52336 4.42001e-05 Force max component initial, final = 1.43241 1.79587e-05 Final line search alpha, max atom move = 1 1.79587e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54563 | 0.54563 | 0.54563 | 0.0 | 71.71 Neigh | 0.11677 | 0.11677 | 0.11677 | 0.0 | 15.35 Comm | 0.030318 | 0.030318 | 0.030318 | 0.0 | 3.98 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.06 Other | | 0.06769 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450636 -1993.6129 -1993.6129 -577.24619 181.26504 -178.54782 -1734.4558 -1993.6129 0 450700 -1993.6134 -1993.6134 -15.50633 -72.876244 109.06786 -82.710606 -1993.6134 0 450800 -1993.6134 -1993.6134 -1.6187641 -1.5599412 -1.5294972 -1.7668539 -1993.6134 0 450900 -1993.6134 -1993.6134 0.00098552685 -0.032977793 -0.35264082 0.38857519 -1993.6134 0 451000 -1993.6134 -1993.6134 0.070486745 1.7554312 0.099147577 -1.6431186 -1993.6134 0 451078 -1993.6134 -1993.6134 -0.063245459 0.027251265 0.054667116 -0.27165476 -1993.6134 0 Loop time of 0.750882 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 = -1993.61288829 -1993.61338653 -1993.61338653 Force two-norm initial, final = 1.31913 0.000208191 Force max component initial, final = 1.2507 0.000195888 Final line search alpha, max atom move = 1 0.000195888 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57522 | 0.57522 | 0.57522 | 0.0 | 76.61 Neigh | 0.075784 | 0.075784 | 0.075784 | 0.0 | 10.09 Comm | 0.028735 | 0.028735 | 0.028735 | 0.0 | 3.83 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.06 Other | | 0.07058 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 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 : 451078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451078 -1993.8399 -1993.8399 -1692.3978 702.19391 -569.28678 -5210.1006 -1993.8399 0 451100 -1993.8442 -1993.8442 19.900274 352.47662 -309.21178 16.435983 -1993.8442 0 451200 -1993.8448 -1993.8448 -4.0995655 -13.334703 16.84351 -15.807503 -1993.8448 0 451300 -1993.8448 -1993.8448 4.5525046 12.391402 1.4624145 -0.19630308 -1993.8448 0 451400 -1993.8448 -1993.8448 0.31081639 -1.3122501 0.97136908 1.2733302 -1993.8448 0 451500 -1993.8448 -1993.8448 -0.86960605 -1.6844015 -0.17715931 -0.74725737 -1993.8448 0 451600 -1993.8448 -1993.8448 -0.35498853 -0.15856203 -0.53777703 -0.36862653 -1993.8448 0 451700 -1993.8448 -1993.8448 -0.54060048 -0.404974 -0.65229459 -0.56453285 -1993.8448 0 451800 -1993.8448 -1993.8448 -0.035314801 -0.01497127 -0.062272674 -0.028700459 -1993.8448 0 451900 -1993.8448 -1993.8448 -0.0026959253 -0.00034976453 -0.0039911907 -0.0037468208 -1993.8448 0 452000 -1993.8448 -1993.8448 -7.1569542e-07 -1.1351382e-06 1.7871573e-07 -1.1906638e-06 -1993.8448 0 452022 -1993.8448 -1993.8448 3.1764088e-06 8.9806999e-07 4.484131e-06 4.1470254e-06 -1993.8448 0 Loop time of 1.57146 on 1 procs for 944 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.83992701 -1993.84477679 -1993.84477679 Force two-norm initial, final = 3.9918 4.53318e-09 Force max component initial, final = 3.75683 3.23306e-09 Final line search alpha, max atom move = 1 3.23306e-09 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2074 | 1.2074 | 1.2074 | 0.0 | 76.83 Neigh | 0.15586 | 0.15586 | 0.15586 | 0.0 | 9.92 Comm | 0.0601 | 0.0601 | 0.0601 | 0.0 | 3.82 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.06 Other | | 0.1469 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 152 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452022 -1994.2211 -1994.2211 -2750.7466 1091.189 -826.9957 -8516.433 -1994.2211 0 452100 -1994.2345 -1994.2345 46.605495 262.56532 176.54329 -299.29213 -1994.2345 0 452200 -1994.2348 -1994.2348 -16.131208 -32.788473 3.4793088 -19.084461 -1994.2348 0 452300 -1994.2348 -1994.2348 0.49112029 8.5122008 -5.9734514 -1.0653886 -1994.2348 0 452400 -1994.2348 -1994.2348 -6.3304584 4.4875928 -8.5461113 -14.932857 -1994.2348 0 452500 -1994.2348 -1994.2348 0.86346627 0.42932805 -1.1777402 3.338811 -1994.2348 0 452600 -1994.2348 -1994.2348 -0.012191072 -0.10335761 -0.11923736 0.18602176 -1994.2348 0 452677 -1994.2348 -1994.2348 -0.042298792 -0.060580008 -0.022408637 -0.043907731 -1994.2348 0 Loop time of 1.18409 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.22114524 -1994.23476847 -1994.23476847 Force two-norm initial, final = 6.52129 5.71446e-05 Force max component initial, final = 6.14028 4.3669e-05 Final line search alpha, max atom move = 1 4.3669e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86459 | 0.86459 | 0.86459 | 0.0 | 73.02 Neigh | 0.16486 | 0.16486 | 0.16486 | 0.0 | 13.92 Comm | 0.046487 | 0.046487 | 0.046487 | 0.0 | 3.93 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.06 Other | | 0.1073 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62493 ave 62493 max 62493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62493 Ave neighs/atom = 538.733 Neighbor list builds = 152 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 : 452677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452677 -1994.7574 -1994.7574 -3836.5356 1398.2876 -1156.4631 -11751.431 -1994.7574 0 452700 -1994.7801 -1994.7801 -681.16406 -1926.6308 -1437.4161 1320.5548 -1994.7801 0 452800 -1994.7835 -1994.7835 27.569365 146.46396 81.798058 -145.55393 -1994.7835 0 452900 -1994.7835 -1994.7835 -0.54022601 -28.973848 11.053886 16.299284 -1994.7835 0 453000 -1994.7836 -1994.7836 -17.401775 -8.7457233 -33.737595 -9.7220063 -1994.7836 0 453100 -1994.7836 -1994.7836 -0.58890814 -0.48257794 -1.1547898 -0.12935669 -1994.7836 0 453200 -1994.7836 -1994.7836 0.0065652599 0.0021853901 0.014363468 0.003146922 -1994.7836 0 453300 -1994.7836 -1994.7836 0.005568984 -0.023083745 0.0091140972 0.030676599 -1994.7836 0 453400 -1994.7836 -1994.7836 -0.0014995626 -0.0010357395 -0.0010838223 -0.0023791261 -1994.7836 0 453500 -1994.7836 -1994.7836 -7.9029995e-08 -2.4030403e-07 5.5476022e-08 -5.2261973e-08 -1994.7836 0 453546 -1994.7836 -1994.7836 4.6138548e-09 1.4876656e-08 2.4865712e-08 -2.5900803e-08 -1994.7836 0 Loop time of 1.47687 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.75736828 -1994.78355261 -1994.78355261 Force two-norm initial, final = 8.99262 5.0639e-11 Force max component initial, final = 8.4712 1.86711e-11 Final line search alpha, max atom move = 1 1.86711e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1192 | 1.1192 | 1.1192 | 0.0 | 75.78 Neigh | 0.16205 | 0.16205 | 0.16205 | 0.0 | 10.97 Comm | 0.057275 | 0.057275 | 0.057275 | 0.0 | 3.88 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.06 Other | | 0.1373 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 156 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453546 -1995.4469 -1995.4469 -4882.1981 1624.779 -1493.9228 -14777.451 -1995.4469 0 453600 -1995.4876 -1995.4876 166.25963 363.1813 37.864393 97.733192 -1995.4876 0 453700 -1995.4891 -1995.4891 0.62407212 -34.146972 14.328679 21.69051 -1995.4891 0 453800 -1995.4891 -1995.4891 -56.488029 -63.443761 -31.820674 -74.199651 -1995.4891 0 453900 -1995.4891 -1995.4891 0.1617081 -0.64176471 0.14556003 0.98132898 -1995.4891 0 454000 -1995.4891 -1995.4891 0.0023931632 0.30823159 0.035891511 -0.33694361 -1995.4891 0 454100 -1995.4891 -1995.4891 0.12036808 -0.38792965 0.2307361 0.51829779 -1995.4891 0 454200 -1995.4891 -1995.4891 0.002529017 0.02942529 0.011382793 -0.033221032 -1995.4891 0 454300 -1995.4891 -1995.4891 6.9645126e-07 2.8246609e-06 5.9396569e-07 -1.3292728e-06 -1995.4891 0 454366 -1995.4891 -1995.4891 -2.179805e-07 1.1976512e-07 -3.6228393e-07 -4.1142269e-07 -1995.4891 0 Loop time of 1.42204 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.44689234 -1995.48912954 -1995.48912954 Force two-norm initial, final = 11.303 4.0679e-10 Force max component initial, final = 10.65 2.96514e-10 Final line search alpha, max atom move = 1 2.96514e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0261 | 1.0261 | 1.0261 | 0.0 | 72.16 Neigh | 0.21444 | 0.21444 | 0.21444 | 0.0 | 15.08 Comm | 0.056212 | 0.056212 | 0.056212 | 0.0 | 3.95 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.06 Other | | 0.1242 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 195 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454366 -1996.2824 -1996.2824 -5666.8074 2004.3339 -1716.0831 -17288.673 -1996.2824 0 454400 -1996.3381 -1996.3381 -476.84588 -621.65781 -508.18313 -300.69669 -1996.3381 0 454500 -1996.3421 -1996.3421 85.866297 122.92086 260.44197 -125.76394 -1996.3421 0 454600 -1996.3421 -1996.3421 6.0977344 4.7281114 8.117534 5.447558 -1996.3421 0 454700 -1996.3421 -1996.3421 0.32986526 1.299378 -2.4051245 2.0953422 -1996.3421 0 454800 -1996.3421 -1996.3421 -0.83057792 1.2154922 -2.0815339 -1.625692 -1996.3421 0 454900 -1996.3421 -1996.3421 0.10962103 0.18124212 0.0036324421 0.14398854 -1996.3421 0 Loop time of 1.0263 on 1 procs for 534 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.28243234 -1996.34209331 -1996.34209331 Force two-norm initial, final = 13.2435 0.000167679 Force max component initial, final = 12.4561 0.000130527 Final line search alpha, max atom move = 1 0.000130527 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69521 | 0.69521 | 0.69521 | 0.0 | 67.74 Neigh | 0.20279 | 0.20279 | 0.20279 | 0.0 | 19.76 Comm | 0.041963 | 0.041963 | 0.041963 | 0.0 | 4.09 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.05 Other | | 0.08564 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62557 ave 62557 max 62557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62557 Ave neighs/atom = 539.284 Neighbor list builds = 190 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454900 -1997.243 -1997.243 -6356.3482 2210.5635 -1947.4561 -19332.152 -1997.243 0 455000 -1997.3188 -1997.3188 -761.8772 -235.50016 -638.55236 -1411.5791 -1997.3188 0 455100 -1997.3193 -1997.3193 15.370001 22.621855 26.055946 -2.5677994 -1997.3193 0 455200 -1997.3193 -1997.3193 -6.3548091 -20.040929 0.35988825 0.61661363 -1997.3193 0 455300 -1997.3193 -1997.3193 0.96380747 -0.86464214 5.6662024 -1.9101378 -1997.3193 0 455400 -1997.3193 -1997.3193 0.068876593 0.097643844 0.13529105 -0.02630511 -1997.3193 0 455500 -1997.3193 -1997.3193 -0.0326059 -0.0091412725 -0.028725564 -0.059950864 -1997.3193 0 455546 -1997.3193 -1997.3193 -6.7808801e-06 0.018378676 0.00017338802 -0.018572407 -1997.3193 0 Loop time of 1.19161 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.24298195 -1997.31928991 -1997.31928991 Force two-norm initial, final = 14.8151 1.91731e-05 Force max component initial, final = 13.9236 1.33769e-05 Final line search alpha, max atom move = 1 1.33769e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8402 | 0.8402 | 0.8402 | 0.0 | 70.51 Neigh | 0.19881 | 0.19881 | 0.19881 | 0.0 | 16.68 Comm | 0.047831 | 0.047831 | 0.047831 | 0.0 | 4.01 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.06 Other | | 0.1039 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 194 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455546 -1998.2873 -1998.2873 -6913.9771 2192.9379 -2341.4295 -20593.44 -1998.2873 0 455600 -1998.3713 -1998.3713 -137.82605 448.31237 -590.18708 -271.60343 -1998.3713 0 455700 -1998.3743 -1998.3743 49.582455 4.5529873 131.47933 12.71505 -1998.3743 0 455800 -1998.3744 -1998.3744 -11.362975 -53.982622 39.950574 -20.056876 -1998.3744 0 455900 -1998.3744 -1998.3744 -7.7722725 -6.7166252 -13.026355 -3.5738371 -1998.3744 0 456000 -1998.3744 -1998.3744 -0.018674328 -0.028275194 -0.013718547 -0.014029244 -1998.3744 0 456100 -1998.3744 -1998.3744 -0.00023743421 -0.0020499971 0.0023220311 -0.00098433661 -1998.3744 0 456200 -1998.3744 -1998.3744 0.00012256559 0.00016893953 0.00011459436 8.4162872e-05 -1998.3744 0 456300 -1998.3744 -1998.3744 -1.7613455e-07 2.3609722e-07 -2.2398805e-08 -7.4210206e-07 -1998.3744 0 456393 -1998.3744 -1998.3744 1.626011e-07 2.5894996e-07 8.8884539e-08 1.399688e-07 -1998.3744 0 Loop time of 1.56739 on 1 procs for 847 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.28732773 -1998.37437104 -1998.37437104 Force two-norm initial, final = 15.7869 2.31537e-10 Force max component initial, final = 14.8263 1.86334e-10 Final line search alpha, max atom move = 1 1.86334e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1319 | 1.1319 | 1.1319 | 0.0 | 72.22 Neigh | 0.23173 | 0.23173 | 0.23173 | 0.0 | 14.78 Comm | 0.061759 | 0.061759 | 0.061759 | 0.0 | 3.94 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.06 Other | | 0.1408 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 212 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456393 -1999.3366 -1999.3366 -6724.3644 2226.894 -2395.3578 -20004.629 -1999.3366 0 456400 -1999.3938 -1999.3938 1301.6253 1915.2794 780.01947 1209.577 -1999.3938 0 456500 -1999.4202 -1999.4202 -401.81726 -491.59655 -358.87603 -354.9792 -1999.4202 0 456600 -1999.4205 -1999.4205 -259.11171 -294.28924 -239.22535 -243.82055 -1999.4205 0 456700 -1999.4205 -1999.4205 -3.6807463 -4.6205218 -2.8228203 -3.5988967 -1999.4205 0 456800 -1999.4205 -1999.4205 -8.9209609 -14.838492 -4.9900344 -6.9343564 -1999.4205 0 456900 -1999.4205 -1999.4205 1.4794847 1.2098971 3.2144896 0.014067582 -1999.4205 0 456938 -1999.4205 -1999.4205 0.75096453 -0.095634524 0.16841217 2.180116 -1999.4205 0 Loop time of 1.08066 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.33663691 -1999.42053374 -1999.42053374 Force two-norm initial, final = 15.3695 0.0017111 Force max component initial, final = 14.3965 0.00156905 Final line search alpha, max atom move = 1 0.00156905 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72433 | 0.72433 | 0.72433 | 0.0 | 67.03 Neigh | 0.22088 | 0.22088 | 0.22088 | 0.0 | 20.44 Comm | 0.044614 | 0.044614 | 0.044614 | 0.0 | 4.13 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.05 Other | | 0.09012 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 200 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456938 -2000.261 -2000.261 -5938.7464 1959.88 -2369.057 -17407.062 -2000.261 0 457000 -2000.3208 -2000.3208 -143.9486 -959.37717 -223.68768 751.21903 -2000.3208 0 457100 -2000.3235 -2000.3235 -149.0547 -312.49739 -312.57396 177.90726 -2000.3235 0 457200 -2000.3236 -2000.3236 2.2906697 -11.157941 13.260208 4.7697416 -2000.3236 0 457300 -2000.3237 -2000.3237 -12.614259 -12.686366 -17.731371 -7.4250406 -2000.3237 0 457400 -2000.3237 -2000.3237 -0.91600095 3.3258897 0.51839883 -6.5922914 -2000.3237 0 457500 -2000.3237 -2000.3237 -1.2526988 -1.9131966 -1.0399333 -0.80496639 -2000.3237 0 457600 -2000.3237 -2000.3237 0.005943661 0.0082617223 0.0080102149 0.0015590458 -2000.3237 0 457700 -2000.3237 -2000.3237 2.8486789e-06 1.1030991e-05 -6.7746239e-06 4.2896695e-06 -2000.3237 0 457800 -2000.3237 -2000.3237 1.4050133e-07 1.6319667e-07 1.5132404e-07 1.0698329e-07 -2000.3237 0 457808 -2000.3237 -2000.3237 2.454896e-07 1.5249972e-06 -4.6346421e-07 -3.2506418e-07 -2000.3237 0 Loop time of 1.55367 on 1 procs for 870 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.26097259 -2000.32365553 -2000.32365553 Force two-norm initial, final = 13.3945 1.19674e-09 Force max component initial, final = 12.5224 1.09654e-09 Final line search alpha, max atom move = 1 1.09654e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1178 | 1.1178 | 1.1178 | 0.0 | 71.95 Neigh | 0.23778 | 0.23778 | 0.23778 | 0.0 | 15.30 Comm | 0.0616 | 0.0616 | 0.0616 | 0.0 | 3.96 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.06 Other | | 0.1354 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 224 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457808 -2000.8854 -2000.8854 -3788.0843 1787.2827 -1902.3913 -11249.144 -2000.8854 0 457900 -2000.912 -2000.912 -137.36892 -3.3026195 18.164288 -426.96842 -2000.912 0 458000 -2000.9121 -2000.9121 -22.056664 0.57777918 -12.861786 -53.885986 -2000.9121 0 458100 -2000.9121 -2000.9121 -0.091371727 -5.5031808 -0.024387344 5.2534529 -2000.9121 0 458200 -2000.9121 -2000.9121 -0.26676816 -0.20223167 -1.6545478 1.056475 -2000.9121 0 458300 -2000.9121 -2000.9121 -0.0072981977 -0.027457111 -0.016063379 0.021625897 -2000.9121 0 458400 -2000.9121 -2000.9121 0.0015652083 -0.00024572266 0.0011449718 0.0037963758 -2000.9121 0 458500 -2000.9121 -2000.9121 0.0030484113 0.0061817635 0.0029010575 6.2412976e-05 -2000.9121 0 458600 -2000.9121 -2000.9121 -4.2342831e-07 -4.3367865e-07 -5.5149426e-07 -2.8511201e-07 -2000.9121 0 458657 -2000.9121 -2000.9121 -1.9535516e-07 -1.0092964e-06 -6.2599137e-07 1.0492223e-06 -2000.9121 0 Loop time of 1.47575 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 = -2000.88544197 -2000.91214085 -2000.91214085 Force two-norm initial, final = 8.76388 1.1701e-09 Force max component initial, final = 8.08984 7.54592e-10 Final line search alpha, max atom move = 1 7.54592e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1165 | 1.1165 | 1.1165 | 0.0 | 75.65 Neigh | 0.16476 | 0.16476 | 0.16476 | 0.0 | 11.16 Comm | 0.05667 | 0.05667 | 0.05667 | 0.0 | 3.84 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.06 Other | | 0.1367 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 160 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458657 -2001.0312 -2001.0312 -790.3715 1221.4966 -1147.8195 -2444.7916 -2001.0312 0 458700 -2001.0324 -2001.0324 -4.683334 75.696307 1.9215846 -91.667893 -2001.0324 0 458800 -2001.0324 -2001.0324 4.5439141 26.542564 -17.792928 4.8821067 -2001.0324 0 458900 -2001.0324 -2001.0324 3.8020147 5.1672248 7.4614926 -1.2226732 -2001.0324 0 459000 -2001.0324 -2001.0324 1.9508222 -0.95654363 4.2533196 2.5556906 -2001.0324 0 459100 -2001.0324 -2001.0324 -0.54938052 -1.0361929 -0.63696849 0.025019862 -2001.0324 0 459200 -2001.0324 -2001.0324 0.28241307 0.28677234 0.11172279 0.44874409 -2001.0324 0 459300 -2001.0324 -2001.0324 -0.020814282 0.023046398 0.058824167 -0.14431341 -2001.0324 0 459393 -2001.0324 -2001.0324 -0.015538178 -0.015263168 -0.017738774 -0.013612591 -2001.0324 0 Loop time of 1.22085 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 = -2001.03118559 -2001.03243966 -2001.03243966 Force two-norm initial, final = 2.21674 3.0385e-05 Force max component initial, final = 1.75783 1.27544e-05 Final line search alpha, max atom move = 1 1.27544e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93807 | 0.93807 | 0.93807 | 0.0 | 76.84 Neigh | 0.12188 | 0.12188 | 0.12188 | 0.0 | 9.98 Comm | 0.046507 | 0.046507 | 0.046507 | 0.0 | 3.81 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.06 Other | | 0.1134 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 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 : 459393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459393 -2000.6206 -2000.6206 2818.7105 555.69776 -193.27259 8093.7063 -2000.6206 0 459400 -2000.629 -2000.629 918.9304 629.69555 748.71651 1378.3791 -2000.629 0 459500 -2000.633 -2000.633 76.241675 -34.329018 86.27649 176.77755 -2000.633 0 459600 -2000.6331 -2000.6331 6.2646849 2.7754351 5.0043848 11.014235 -2000.6331 0 459700 -2000.6331 -2000.6331 -0.2753053 -0.51428298 -0.2078942 -0.10373872 -2000.6331 0 459800 -2000.6331 -2000.6331 0.74767865 0.9295641 0.39343176 0.92004007 -2000.6331 0 459900 -2000.6331 -2000.6331 0.02328339 0.0644455 0.021202617 -0.015797946 -2000.6331 0 460000 -2000.6331 -2000.6331 -0.0020096708 -0.0019281637 -0.0051073334 0.0010064848 -2000.6331 0 460100 -2000.6331 -2000.6331 -0.00043499621 -0.00033849269 -0.00037480069 -0.00059169524 -2000.6331 0 460151 -2000.6331 -2000.6331 2.9359177e-06 1.4050419e-06 8.7607839e-06 -1.3580728e-06 -2000.6331 0 Loop time of 1.34629 on 1 procs for 758 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.62061063 -2000.63305613 -2000.63305613 Force two-norm initial, final = 6.17118 8.21144e-09 Force max component initial, final = 5.81922 6.2997e-09 Final line search alpha, max atom move = 1 6.2997e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0061 | 1.0061 | 1.0061 | 0.0 | 74.73 Neigh | 0.16309 | 0.16309 | 0.16309 | 0.0 | 12.11 Comm | 0.052035 | 0.052035 | 0.052035 | 0.0 | 3.87 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.06 Other | | 0.124 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 142 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 : 460151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460151 -1999.744 -1999.744 6077.3906 -197.88734 765.7374 17664.322 -1999.744 0 460200 -1999.7984 -1999.7984 -205.29564 -219.78514 -522.56596 126.46419 -1999.7984 0 460300 -1999.8007 -1999.8007 -63.870388 7.2934107 -173.52663 -25.377942 -1999.8007 0 460400 -1999.8007 -1999.8007 7.5614396 12.46212 -8.6970814 18.91928 -1999.8007 0 460500 -1999.8007 -1999.8007 -1.2275429 -1.1938018 0.11275898 -2.601586 -1999.8007 0 460600 -1999.8007 -1999.8007 3.0927569 3.6455574 1.8146895 3.8180238 -1999.8007 0 460700 -1999.8007 -1999.8007 0.024579606 -0.015163718 0.047349676 0.041552861 -1999.8007 0 460800 -1999.8007 -1999.8007 -0.00084355751 -0.00042558119 -0.0019268411 -0.00017825028 -1999.8007 0 460900 -1999.8007 -1999.8007 -0.00014080604 -0.00014465344 -0.00014104769 -0.00013671699 -1999.8007 0 461000 -1999.8007 -1999.8007 -1.0159973e-07 -7.4393555e-08 -1.2071152e-07 -1.096941e-07 -1999.8007 0 461009 -1999.8007 -1999.8007 -3.3497864e-07 -4.066765e-07 -3.7489429e-07 -2.2336513e-07 -1999.8007 0 Loop time of 1.49957 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.74397539 -1999.80071723 -1999.80071723 Force two-norm initial, final = 13.4505 4.40559e-10 Force max component initial, final = 12.702 2.92547e-10 Final line search alpha, max atom move = 1 2.92547e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0939 | 1.0939 | 1.0939 | 0.0 | 72.95 Neigh | 0.2142 | 0.2142 | 0.2142 | 0.0 | 14.28 Comm | 0.058985 | 0.058985 | 0.058985 | 0.0 | 3.93 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.06 Other | | 0.1314 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 206 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461009 -1998.6031 -1998.6031 8215.6937 -1143.0039 1381.1066 24408.978 -1998.6031 0 461100 -1998.7044 -1998.7044 -197.90838 -426.84045 -275.21178 108.32708 -1998.7044 0 461200 -1998.705 -1998.705 -106.98296 -386.94836 189.80351 -123.80403 -1998.705 0 461300 -1998.705 -1998.705 3.0133442 76.118539 88.778892 -155.8574 -1998.705 0 461400 -1998.705 -1998.705 -6.146628 -9.9528892 -27.018483 18.531488 -1998.705 0 461500 -1998.705 -1998.705 -1.0185545 -1.6656646 -0.69500362 -0.69499538 -1998.705 0 461600 -1998.705 -1998.705 0.39233123 0.72659464 0.24416779 0.20623125 -1998.705 0 461700 -1998.705 -1998.705 0.21312791 0.023659065 0.74054612 -0.12482145 -1998.705 0 461800 -1998.705 -1998.705 0.031557455 0.033700469 0.031096487 0.029875409 -1998.705 0 461900 -1998.705 -1998.705 -5.8436405e-05 -4.6643606e-05 -4.2664203e-05 -8.6001407e-05 -1998.705 0 462000 -1998.705 -1998.705 9.8730412e-07 8.2599544e-07 1.0122164e-06 1.1237005e-06 -1998.705 0 462100 -1998.705 -1998.705 -1.3266836e-07 -3.8008808e-07 -1.2182583e-07 1.0390883e-07 -1998.705 0 462134 -1998.705 -1998.705 4.9153825e-08 4.3821086e-08 1.1536769e-07 -1.1727306e-08 -1998.705 0 Loop time of 1.92815 on 1 procs for 1125 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.6031259 -1998.70503402 -1998.70503402 Force two-norm initial, final = 18.5881 9.68543e-11 Force max component initial, final = 17.5571 8.30103e-11 Final line search alpha, max atom move = 1 8.30103e-11 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4506 | 1.4506 | 1.4506 | 0.0 | 75.23 Neigh | 0.22645 | 0.22645 | 0.22645 | 0.0 | 11.74 Comm | 0.074223 | 0.074223 | 0.074223 | 0.0 | 3.85 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0011537 | 0.0011537 | 0.0011537 | 0.0 | 0.06 Other | | 0.1754 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 213 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462134 -1997.3877 -1997.3877 9191.0812 -1487.1774 1686.2966 27374.124 -1997.3877 0 462200 -1997.5097 -1997.5097 -538.74712 -1008.7407 -1345.8627 738.36202 -1997.5097 0 462300 -1997.5122 -1997.5122 8.5502911 17.079429 16.962712 -8.3912673 -1997.5122 0 462400 -1997.5122 -1997.5122 21.832229 -10.85359 38.267618 38.082658 -1997.5122 0 462500 -1997.5122 -1997.5122 0.43933358 7.9725027 4.1089227 -10.763425 -1997.5122 0 462600 -1997.5122 -1997.5122 -0.077203943 -0.35834918 -0.085616664 0.21235401 -1997.5122 0 462700 -1997.5122 -1997.5122 0.0052247365 0.0083572152 0.0021860103 0.005130984 -1997.5122 0 462800 -1997.5122 -1997.5122 4.1529804e-06 7.385501e-06 4.7859382e-06 2.87502e-07 -1997.5122 0 462900 -1997.5122 -1997.5122 5.4597278e-08 -1.1290298e-07 3.2815377e-08 2.4387944e-07 -1997.5122 0 462925 -1997.5122 -1997.5122 -6.4759562e-08 -8.4792814e-08 -6.0960374e-08 -4.8525498e-08 -1997.5122 0 Loop time of 1.42505 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.38766722 -1997.51223116 -1997.51223116 Force two-norm initial, final = 20.846 1.16404e-10 Force max component initial, final = 19.6976 6.10498e-11 Final line search alpha, max atom move = 1 6.10498e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.03 | 1.03 | 1.03 | 0.0 | 72.28 Neigh | 0.21149 | 0.21149 | 0.21149 | 0.0 | 14.84 Comm | 0.056559 | 0.056559 | 0.056559 | 0.0 | 3.97 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.06 Other | | 0.1259 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 206 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462925 -1996.2217 -1996.2217 8969.7576 -2076.4285 1687.4649 27298.236 -1996.2217 0 463000 -1996.3428 -1996.3428 1259.5148 -1022.5401 2616.6782 2184.4063 -1996.3428 0 463100 -1996.3439 -1996.3439 95.621614 -12.186625 249.65625 49.395221 -1996.3439 0 463200 -1996.344 -1996.344 -22.785617 -23.555727 -24.337408 -20.463715 -1996.344 0 463300 -1996.344 -1996.344 -5.4572658 -7.1621713 -6.5749497 -2.6346762 -1996.344 0 463400 -1996.344 -1996.344 0.10523325 -1.7342749 -0.54146584 2.5914405 -1996.344 0 463500 -1996.344 -1996.344 -0.02285679 0.13256828 -0.10980672 -0.091331931 -1996.344 0 463600 -1996.344 -1996.344 -0.0017731094 -0.0013053661 -0.002681632 -0.0013323303 -1996.344 0 463700 -1996.344 -1996.344 1.3804182e-07 -7.1716446e-06 6.0808401e-06 1.5049299e-06 -1996.344 0 463768 -1996.344 -1996.344 -1.2545062e-07 -5.3473096e-08 -1.3204472e-07 -1.9083405e-07 -1996.344 0 Loop time of 1.45471 on 1 procs for 843 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.22171297 -1996.34397334 -1996.34397334 Force two-norm initial, final = 20.8051 2.15408e-10 Force max component initial, final = 19.6519 1.37374e-10 Final line search alpha, max atom move = 1 1.37374e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0573 | 1.0573 | 1.0573 | 0.0 | 72.68 Neigh | 0.21029 | 0.21029 | 0.21029 | 0.0 | 14.46 Comm | 0.057816 | 0.057816 | 0.057816 | 0.0 | 3.97 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.06 Other | | 0.1282 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 201 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463768 -1995.1695 -1995.1695 8526.2742 -2000.7583 1787.402 25792.179 -1995.1695 0 463800 -1995.2681 -1995.2681 1283.217 -459.78562 3000.4315 1309.0052 -1995.2681 0 463900 -1995.2755 -1995.2755 -39.638917 65.782239 -66.540037 -118.15895 -1995.2755 0 464000 -1995.2756 -1995.2756 -3.8173132 1.5463851 -5.054943 -7.9433818 -1995.2756 0 464100 -1995.2756 -1995.2756 -0.80901486 -0.51876028 -5.2853409 3.3770566 -1995.2756 0 464200 -1995.2756 -1995.2756 0.0060205538 0.0080976448 0.0059995502 0.0039644664 -1995.2756 0 464223 -1995.2756 -1995.2756 -0.0032886438 0.016078793 -0.014618481 -0.011326244 -1995.2756 0 Loop time of 0.887475 on 1 procs for 455 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.16953358 -1995.27563007 -1995.27563007 Force two-norm initial, final = 19.628 1.83509e-05 Force max component initial, final = 18.5762 1.15865e-05 Final line search alpha, max atom move = 1 1.15865e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59517 | 0.59517 | 0.59517 | 0.0 | 67.06 Neigh | 0.18013 | 0.18013 | 0.18013 | 0.0 | 20.30 Comm | 0.036877 | 0.036877 | 0.036877 | 0.0 | 4.16 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.05 Other | | 0.07462 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 168 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464223 -1994.2634 -1994.2634 7263.1533 -2020.8098 1439.5928 22370.677 -1994.2634 0 464300 -1994.343 -1994.343 449.69152 982.16527 -528.73062 895.6399 -1994.343 0 464400 -1994.345 -1994.345 -5.7006574 -4.2221221 -4.8227929 -8.0570573 -1994.345 0 464500 -1994.345 -1994.345 0.63098423 -3.6394344 1.5045541 4.027833 -1994.345 0 464600 -1994.345 -1994.345 11.101816 13.107921 3.8352008 16.362327 -1994.345 0 464700 -1994.345 -1994.345 2.1933558 0.14446879 5.319929 1.1156695 -1994.345 0 464800 -1994.345 -1994.345 0.025851123 0.16537845 0.13258255 -0.22040763 -1994.345 0 464900 -1994.345 -1994.345 0.010090229 -0.074823672 0.025366414 0.079727946 -1994.345 0 465000 -1994.345 -1994.345 -1.9151164e-05 -2.6128686e-05 -4.3804555e-06 -2.6944349e-05 -1994.345 0 465100 -1994.345 -1994.345 2.8195877e-08 5.048372e-07 2.4632652e-07 -6.6657609e-07 -1994.345 0 465128 -1994.345 -1994.345 1.388936e-07 6.1896324e-07 1.1374874e-07 -3.1603118e-07 -1994.345 0 Loop time of 1.5223 on 1 procs for 905 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.2634026 -1994.34504805 -1994.34504805 Force two-norm initial, final = 17.0477 5.12484e-10 Force max component initial, final = 16.1191 4.46196e-10 Final line search alpha, max atom move = 1 4.46196e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2022 | 1.2022 | 1.2022 | 0.0 | 78.97 Neigh | 0.1118 | 0.1118 | 0.1118 | 0.0 | 7.34 Comm | 0.057167 | 0.057167 | 0.057167 | 0.0 | 3.76 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.07 Other | | 0.15 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 103 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465128 -1993.5097 -1993.5097 6172.2619 -1815.0757 1226.7 19105.162 -1993.5097 0 465200 -1993.5672 -1993.5672 -152.4898 -284.25699 217.37857 -390.59099 -1993.5672 0 465300 -1993.5683 -1993.5683 -82.861216 -77.954736 21.295374 -191.92428 -1993.5683 0 465400 -1993.5683 -1993.5683 -22.756752 4.9608547 -41.987732 -31.243379 -1993.5683 0 465500 -1993.5683 -1993.5683 -4.5580764 -9.2131729 -7.014919 2.5538626 -1993.5683 0 465600 -1993.5683 -1993.5683 -0.8314672 -1.0509667 0.68198501 -2.1254199 -1993.5683 0 465700 -1993.5683 -1993.5683 0.60705319 -0.089835282 1.1343494 0.77664542 -1993.5683 0 465800 -1993.5683 -1993.5683 0.02304637 0.047685033 -0.0099459698 0.031400048 -1993.5683 0 465900 -1993.5683 -1993.5683 1.3623121e-05 3.9822426e-07 -8.2077385e-07 4.1291912e-05 -1993.5683 0 465955 -1993.5683 -1993.5683 2.0057362e-07 -6.1073649e-07 3.9277703e-07 8.1968033e-07 -1993.5683 0 Loop time of 1.42523 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 = -1993.50971096 -1993.56833906 -1993.56833906 Force two-norm initial, final = 14.5377 8.83556e-10 Force max component initial, final = 13.7716 5.90843e-10 Final line search alpha, max atom move = 1 5.90843e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0558 | 1.0558 | 1.0558 | 0.0 | 74.08 Neigh | 0.1819 | 0.1819 | 0.1819 | 0.0 | 12.76 Comm | 0.056321 | 0.056321 | 0.056321 | 0.0 | 3.95 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.06 Other | | 0.1301 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 179 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465955 -1992.9115 -1992.9115 4852.748 -1479.0927 952.3881 15084.949 -1992.9115 0 466000 -1992.9477 -1992.9477 157.26667 -52.86366 296.88684 227.77683 -1992.9477 0 466100 -1992.949 -1992.949 -31.237866 -74.348313 45.348417 -64.713702 -1992.949 0 466200 -1992.949 -1992.949 -21.032923 -40.300609 -34.696688 11.898527 -1992.949 0 466300 -1992.949 -1992.949 3.0040376 -0.41825236 4.992357 4.4380081 -1992.949 0 466400 -1992.949 -1992.949 0.27454383 -0.38924438 -0.15915496 1.3720308 -1992.949 0 466500 -1992.949 -1992.949 0.01408485 0.0061497518 -0.054111312 0.09021611 -1992.949 0 466527 -1992.949 -1992.949 -0.13894404 -0.19421981 -0.12176676 -0.10084554 -1992.949 0 Loop time of 1.07129 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 = -1992.91147085 -1992.9490328 -1992.9490328 Force two-norm initial, final = 11.4875 0.0001927 Force max component initial, final = 10.8774 0.000140091 Final line search alpha, max atom move = 1 0.000140091 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7293 | 0.7293 | 0.7293 | 0.0 | 68.08 Neigh | 0.20665 | 0.20665 | 0.20665 | 0.0 | 19.29 Comm | 0.04376 | 0.04376 | 0.04376 | 0.0 | 4.08 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.06 Other | | 0.0908 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 196 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466527 -1992.4656 -1992.4656 3517.9053 -1314.2133 656.38451 11211.545 -1992.4656 0 466600 -1992.4865 -1992.4865 -175.43258 -262.51659 -415.82034 152.03921 -1992.4865 0 466700 -1992.4867 -1992.4867 4.9240476 14.500791 -38.302545 38.573897 -1992.4867 0 466800 -1992.4867 -1992.4867 4.183152 5.7688373 2.0882104 4.6924083 -1992.4867 0 466900 -1992.4867 -1992.4867 0.25178215 -1.2119767 1.1191725 0.84815066 -1992.4867 0 467000 -1992.4867 -1992.4867 0.10177311 0.022684165 0.19670876 0.085926399 -1992.4867 0 467100 -1992.4867 -1992.4867 0.030912738 0.23911727 -0.19998381 0.053604762 -1992.4867 0 467200 -1992.4867 -1992.4867 0.033317126 -0.062344834 0.064597851 0.097698361 -1992.4867 0 467300 -1992.4867 -1992.4867 -0.00012092437 9.9698807e-05 -0.00051921015 5.673824e-05 -1992.4867 0 467400 -1992.4867 -1992.4867 -9.8735523e-07 4.9425656e-07 1.7178418e-06 -5.1741641e-06 -1992.4867 0 467474 -1992.4867 -1992.4867 1.4459469e-07 3.8346188e-07 -2.4170919e-08 7.4493109e-08 -1992.4867 0 Loop time of 1.61329 on 1 procs for 947 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.46561923 -1992.48668073 -1992.48668073 Force two-norm initial, final = 8.54996 2.87021e-10 Force max component initial, final = 8.08666 2.76648e-10 Final line search alpha, max atom move = 1 2.76648e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2407 | 1.2407 | 1.2407 | 0.0 | 76.91 Neigh | 0.15495 | 0.15495 | 0.15495 | 0.0 | 9.60 Comm | 0.061817 | 0.061817 | 0.061817 | 0.0 | 3.83 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.07 Other | | 0.1545 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 146 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 : 467474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467474 -1992.1695 -1992.1695 2369.6199 -850.70669 474.1758 7485.3906 -1992.1695 0 467500 -1992.1782 -1992.1782 -1918.3591 -1467.82 -2518.575 -1768.6823 -1992.1782 0 467600 -1992.1789 -1992.1789 77.459892 29.554731 116.89117 85.93377 -1992.1789 0 467700 -1992.1789 -1992.1789 -9.4205622 7.1415777 -33.630621 -1.772643 -1992.1789 0 467800 -1992.1789 -1992.1789 3.5378733 1.8894173 5.2266382 3.4975645 -1992.1789 0 467900 -1992.1789 -1992.1789 -0.011689018 -0.0084143123 -0.019514489 -0.0071382524 -1992.1789 0 468000 -1992.1789 -1992.1789 -0.0048127678 -0.0017688695 -0.0079417834 -0.0047276505 -1992.1789 0 468100 -1992.1789 -1992.1789 -0.00075484914 -0.001732257 0.00027982135 -0.00081211178 -1992.1789 0 468200 -1992.1789 -1992.1789 -9.2325217e-07 -8.5071733e-06 3.1721317e-05 -2.59839e-05 -1992.1789 0 468240 -1992.1789 -1992.1789 4.6246252e-08 3.0095455e-08 -2.9622797e-07 4.0487127e-07 -1992.1789 0 Loop time of 1.27424 on 1 procs for 766 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.16945002 -1992.17894881 -1992.17894881 Force two-norm initial, final = 5.70305 3.86817e-10 Force max component initial, final = 5.40019 2.92087e-10 Final line search alpha, max atom move = 1 2.92087e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97494 | 0.97494 | 0.97494 | 0.0 | 76.51 Neigh | 0.12933 | 0.12933 | 0.12933 | 0.0 | 10.15 Comm | 0.049249 | 0.049249 | 0.049249 | 0.0 | 3.86 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.06 Other | | 0.1198 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 123 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468240 -1992.0211 -1992.0211 1232.5662 -312.19441 234.9784 3774.9147 -1992.0211 0 468300 -1992.0235 -1992.0235 455.77117 319.68047 863.76793 183.8651 -1992.0235 0 468400 -1992.0235 -1992.0235 0.34880041 2.2828875 2.0984286 -3.3349149 -1992.0235 0 468500 -1992.0235 -1992.0235 -3.1649826 -2.469657 -11.292125 4.2668342 -1992.0235 0 468600 -1992.0235 -1992.0235 0.014918216 -0.44582745 0.53831528 -0.047733182 -1992.0235 0 468700 -1992.0235 -1992.0235 -0.027198117 0.029812952 -0.027445119 -0.083962184 -1992.0235 0 468800 -1992.0235 -1992.0235 2.4889983e-05 4.7651429e-05 -2.5508056e-05 5.2526575e-05 -1992.0235 0 468900 -1992.0235 -1992.0235 2.4758225e-06 2.4551093e-06 2.8637443e-06 2.1086139e-06 -1992.0235 0 468929 -1992.0235 -1992.0235 -2.2574905e-07 2.7850851e-06 4.7390863e-07 -3.9362409e-06 -1992.0235 0 Loop time of 1.1113 on 1 procs for 689 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.02110904 -1992.02354904 -1992.02354904 Force two-norm initial, final = 2.86741 3.54461e-09 Force max component initial, final = 2.72374 2.84014e-09 Final line search alpha, max atom move = 1 2.84014e-09 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86553 | 0.86553 | 0.86553 | 0.0 | 77.88 Neigh | 0.097465 | 0.097465 | 0.097465 | 0.0 | 8.77 Comm | 0.042315 | 0.042315 | 0.042315 | 0.0 | 3.81 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.06 Other | | 0.1051 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 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 : 468929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468929 -1992.0185 -1992.0185 19.321774 -41.888092 36.904984 62.948432 -1992.0185 0 469000 -1992.0185 -1992.0185 -1.0139681 1.1749706 -0.42960392 -3.7872709 -1992.0185 0 469100 -1992.0185 -1992.0185 -0.25399612 -0.34505429 -0.25272902 -0.16420504 -1992.0185 0 469200 -1992.0185 -1992.0185 0.00040263869 -9.2651846e-06 9.8399753e-05 0.0011187815 -1992.0185 0 469300 -1992.0185 -1992.0185 -1.0536486e-05 2.306837e-06 -2.5115857e-05 -8.8004371e-06 -1992.0185 0 469400 -1992.0185 -1992.0185 5.1234099e-07 1.260933e-06 4.742867e-07 -1.9819675e-07 -1992.0185 0 469423 -1992.0185 -1992.0185 2.5684117e-07 8.1065532e-08 8.3331407e-08 6.0612659e-07 -1992.0185 0 Loop time of 0.739103 on 1 procs for 494 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.01849814 -1992.01850063 -1992.01850063 Force two-norm initial, final = 0.0677823 4.51463e-10 Force max component initial, final = 0.0454229 4.37375e-10 Final line search alpha, max atom move = 1 4.37375e-10 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62716 | 0.62716 | 0.62716 | 0.0 | 84.85 Neigh | 0.0081327 | 0.0081327 | 0.0081327 | 0.0 | 1.10 Comm | 0.026394 | 0.026394 | 0.026394 | 0.0 | 3.57 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.07 Other | | 0.07682 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 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 : 469423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469423 -1992.1628 -1992.1628 -1032.1923 465.84799 -205.2188 -3357.2061 -1992.1628 0 469500 -1992.1647 -1992.1647 -47.813681 -12.753577 8.2516941 -138.93916 -1992.1647 0 469600 -1992.1648 -1992.1648 -15.598308 -22.61561 -2.7605112 -21.418802 -1992.1648 0 469700 -1992.1648 -1992.1648 4.5724418 -0.36100163 6.1804954 7.8978317 -1992.1648 0 469800 -1992.1648 -1992.1648 -0.2322567 0.1263943 0.89036557 -1.71353 -1992.1648 0 469900 -1992.1648 -1992.1648 -0.53687095 -0.34934892 -0.93591824 -0.32534568 -1992.1648 0 470000 -1992.1648 -1992.1648 -0.0071065945 0.0028945538 -0.011823066 -0.012391271 -1992.1648 0 470100 -1992.1648 -1992.1648 -1.9313394e-05 -2.6535323e-05 2.3112923e-05 -5.4517784e-05 -1992.1648 0 470200 -1992.1648 -1992.1648 4.6044569e-07 4.7901569e-07 3.8290288e-07 5.1941848e-07 -1992.1648 0 470275 -1992.1648 -1992.1648 3.2940027e-08 -4.2603736e-08 1.0808385e-07 3.3339971e-08 -1992.1648 0 Loop time of 1.42107 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 = -1992.16276063 -1992.16478387 -1992.16478387 Force two-norm initial, final = 2.56608 9.0393e-11 Force max component initial, final = 2.42253 7.79877e-11 Final line search alpha, max atom move = 1 7.79877e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1106 | 1.1106 | 1.1106 | 0.0 | 78.15 Neigh | 0.1162 | 0.1162 | 0.1162 | 0.0 | 8.18 Comm | 0.053915 | 0.053915 | 0.053915 | 0.0 | 3.79 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.06 Other | | 0.1392 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 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 : 470275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470275 -1992.4538 -1992.4538 -2143.8446 784.69896 -413.29699 -6802.9357 -1992.4538 0 470300 -1992.4614 -1992.4614 -323.38531 233.63244 -502.06722 -701.72116 -1992.4614 0 470400 -1992.4622 -1992.4622 35.493009 -155.73007 130.69508 131.51401 -1992.4622 0 470500 -1992.4622 -1992.4622 2.1096473 15.091362 13.664012 -22.426432 -1992.4622 0 470600 -1992.4622 -1992.4622 -1.1287493 -0.77097824 -2.2339464 -0.38132328 -1992.4622 0 470700 -1992.4622 -1992.4622 -1.5102176 -1.0809047 -2.0620555 -1.3876925 -1992.4622 0 470800 -1992.4622 -1992.4622 -0.082135538 -0.1237624 -0.11082358 -0.011820635 -1992.4622 0 470900 -1992.4622 -1992.4622 0.14908527 0.21840485 0.11743787 0.11141309 -1992.4622 0 470988 -1992.4622 -1992.4622 0.0023754532 -0.015345329 0.030429662 -0.0079579737 -1992.4622 0 Loop time of 1.23708 on 1 procs for 713 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.45381618 -1992.4622281 -1992.4622281 Force two-norm initial, final = 5.18387 3.93674e-05 Force max component initial, final = 4.90861 2.19536e-05 Final line search alpha, max atom move = 1 2.19536e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92955 | 0.92955 | 0.92955 | 0.0 | 75.14 Neigh | 0.14205 | 0.14205 | 0.14205 | 0.0 | 11.48 Comm | 0.048457 | 0.048457 | 0.048457 | 0.0 | 3.92 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.06 Other | | 0.1161 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62466 ave 62466 max 62466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62466 Ave neighs/atom = 538.5 Neighbor list builds = 132 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470988 -1992.8942 -1992.8942 -3209.7045 1083.4783 -591.4959 -10121.096 -1992.8942 0 471000 -1992.9095 -1992.9095 441.07327 129.73156 687.62061 505.86765 -1992.9095 0 471100 -1992.9132 -1992.9132 -83.542209 -102.54892 -205.50761 57.429898 -1992.9132 0 471200 -1992.9132 -1992.9132 4.4837706 22.190936 -13.010864 4.2712403 -1992.9132 0 471300 -1992.9132 -1992.9132 -1.4424498 -1.5874989 -0.22295384 -2.5168968 -1992.9132 0 471400 -1992.9132 -1992.9132 -0.46244211 -0.68539834 -0.54320669 -0.1587213 -1992.9132 0 471500 -1992.9132 -1992.9132 0.073429649 -0.037513053 0.27172039 -0.013918388 -1992.9132 0 471600 -1992.9132 -1992.9132 -0.022753621 -0.27038917 0.12039535 0.081732948 -1992.9132 0 471700 -1992.9132 -1992.9132 -0.033994494 -0.027199862 -0.042835855 -0.031947767 -1992.9132 0 471800 -1992.9132 -1992.9132 -0.00041469973 0.0021326684 -0.0013580712 -0.0020186964 -1992.9132 0 471900 -1992.9132 -1992.9132 0.00011239811 0.00012864835 -2.4968714e-05 0.00023351469 -1992.9132 0 472000 -1992.9132 -1992.9132 -1.9171357e-05 -8.5761072e-06 -2.2298996e-05 -2.6638969e-05 -1992.9132 0 472100 -1992.9132 -1992.9132 -9.0273042e-08 -1.3363709e-07 -4.5219334e-07 3.150113e-07 -1992.9132 0 472127 -1992.9132 -1992.9132 -3.3219564e-07 -3.5816362e-07 4.7226201e-10 -6.3889558e-07 -1992.9132 0 Loop time of 1.92367 on 1 procs for 1139 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.89418054 -1992.91318942 -1992.91318942 Force two-norm initial, final = 7.70662 5.31187e-10 Force max component initial, final = 7.30181 4.60929e-10 Final line search alpha, max atom move = 1 4.60929e-10 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4694 | 1.4694 | 1.4694 | 0.0 | 76.38 Neigh | 0.19388 | 0.19388 | 0.19388 | 0.0 | 10.08 Comm | 0.074399 | 0.074399 | 0.074399 | 0.0 | 3.87 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.02 Modify | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 0.06 Other | | 0.1845 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 178 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472127 -1993.4873 -1993.4873 -4362.7178 1240.9346 -905.12993 -13423.958 -1993.4873 0 472200 -1993.5202 -1993.5202 -89.134797 -47.278384 -127.04304 -93.082969 -1993.5202 0 472300 -1993.5211 -1993.5211 -2.4393657 -88.294975 54.240872 26.736006 -1993.5211 0 472400 -1993.5211 -1993.5211 24.83583 48.883781 -46.483054 72.106761 -1993.5211 0 472500 -1993.5211 -1993.5211 11.181686 3.6968359 -1.7820479 31.63027 -1993.5211 0 472600 -1993.5211 -1993.5211 0.17136092 0.0013865997 0.561214 -0.048517846 -1993.5211 0 472700 -1993.5211 -1993.5211 0.041469019 -0.069549141 -0.024450966 0.21840717 -1993.5211 0 472800 -1993.5211 -1993.5211 -0.0079939686 0.015061909 -0.03222216 -0.006821655 -1993.5211 0 472900 -1993.5211 -1993.5211 1.4647553e-05 -5.9875653e-05 -3.11521e-05 0.00013497041 -1993.5211 0 473000 -1993.5211 -1993.5211 2.7608803e-07 3.9658873e-07 3.6540787e-07 6.6267497e-08 -1993.5211 0 473028 -1993.5211 -1993.5211 2.0519726e-07 4.758324e-08 2.0102314e-07 3.6698541e-07 -1993.5211 0 Loop time of 1.45059 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 = -1993.48727118 -1993.52110908 -1993.52110908 Force two-norm initial, final = 10.2102 3.73304e-10 Force max component initial, final = 9.68265 2.64706e-10 Final line search alpha, max atom move = 1 2.64706e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1063 | 1.1063 | 1.1063 | 0.0 | 76.26 Neigh | 0.15253 | 0.15253 | 0.15253 | 0.0 | 10.51 Comm | 0.056086 | 0.056086 | 0.056086 | 0.0 | 3.87 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.06 Other | | 0.1346 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62476 ave 62476 max 62476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62476 Ave neighs/atom = 538.586 Neighbor list builds = 152 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473028 -1994.2349 -1994.2349 -5318.5483 1463.14 -1045.4179 -16373.367 -1994.2349 0 473100 -1994.2856 -1994.2856 -441.47815 -21.530021 67.407473 -1370.3119 -1994.2856 0 473200 -1994.2868 -1994.2868 22.065486 3.3680685 32.404727 30.423662 -1994.2868 0 473300 -1994.2869 -1994.2869 -29.418615 -22.526017 -40.587467 -25.142362 -1994.2869 0 473400 -1994.2869 -1994.2869 -6.4215019 -6.0438698 5.7947172 -19.015353 -1994.2869 0 473500 -1994.2869 -1994.2869 -0.056617776 -0.036938497 -0.084482298 -0.048432533 -1994.2869 0 473600 -1994.2869 -1994.2869 0.046190782 0.069158525 -0.021529287 0.090943108 -1994.2869 0 473700 -1994.2869 -1994.2869 0.0050339807 0.00099723874 0.012205097 0.0018996068 -1994.2869 0 473800 -1994.2869 -1994.2869 -1.2305347e-06 1.4112513e-05 -1.0956874e-06 -1.6708429e-05 -1994.2869 0 473881 -1994.2869 -1994.2869 4.8870748e-07 2.5821542e-07 -4.7284735e-09 1.2126355e-06 -1994.2869 0 Loop time of 1.4949 on 1 procs for 853 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.23485792 -1994.2868559 -1994.2868559 Force two-norm initial, final = 12.4579 9.99518e-10 Force max component initial, final = 11.8068 8.74434e-10 Final line search alpha, max atom move = 1 8.74434e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0993 | 1.0993 | 1.0993 | 0.0 | 73.53 Neigh | 0.19921 | 0.19921 | 0.19921 | 0.0 | 13.33 Comm | 0.058455 | 0.058455 | 0.058455 | 0.0 | 3.91 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.06 Other | | 0.1368 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62485 ave 62485 max 62485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62485 Ave neighs/atom = 538.664 Neighbor list builds = 186 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473881 -1995.1347 -1995.1347 -6204.4661 1667.1322 -1193.0173 -19087.513 -1995.1347 0 473900 -1995.1962 -1995.1962 1413.0144 1605.6642 -708.9003 3342.2794 -1995.1962 0 474000 -1995.2068 -1995.2068 -1.4634801 -17.924235 -16.962889 30.496684 -1995.2068 0 474100 -1995.2068 -1995.2068 10.843377 -18.401546 12.224443 38.707236 -1995.2068 0 474200 -1995.2068 -1995.2068 -13.240009 -9.239434 3.9371096 -34.417703 -1995.2068 0 474300 -1995.2068 -1995.2068 -0.2213871 -0.18821335 -0.23507192 -0.24087604 -1995.2068 0 474400 -1995.2068 -1995.2068 -0.019563114 -0.013627702 -0.028057407 -0.017004233 -1995.2068 0 474500 -1995.2068 -1995.2068 -0.0013766327 0.0027038454 -0.0041843513 -0.0026493922 -1995.2068 0 474600 -1995.2068 -1995.2068 5.0614672e-05 6.177718e-05 3.9797509e-05 5.0269328e-05 -1995.2068 0 474654 -1995.2068 -1995.2068 7.0181121e-08 6.4782528e-08 4.3907609e-08 1.0185323e-07 -1995.2068 0 Loop time of 1.38953 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.13474471 -1995.20684798 -1995.20684798 Force two-norm initial, final = 14.5279 4.0455e-10 Force max component initial, final = 13.7592 9.73143e-11 Final line search alpha, max atom move = 1 9.73143e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0054 | 1.0054 | 1.0054 | 0.0 | 72.36 Neigh | 0.20107 | 0.20107 | 0.20107 | 0.0 | 14.47 Comm | 0.055604 | 0.055604 | 0.055604 | 0.0 | 4.00 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.07 Other | | 0.1263 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 192 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474654 -1996.1724 -1996.1724 -7015.1778 1681.0928 -1389.4938 -21337.132 -1996.1724 0 474700 -1996.2612 -1996.2612 -991.37081 -197.10027 -1858.6388 -918.37339 -1996.2612 0 474800 -1996.2648 -1996.2648 31.495877 -1.0204969 11.699012 83.809115 -1996.2648 0 474900 -1996.2648 -1996.2648 153.05579 136.05657 169.47978 153.63101 -1996.2648 0 475000 -1996.2648 -1996.2648 3.434348 2.2289371 0.64271653 7.4313902 -1996.2648 0 475100 -1996.2648 -1996.2648 1.8742383 0.67156576 1.7572896 3.1938595 -1996.2648 0 475200 -1996.2648 -1996.2648 -0.085531772 0.053616144 -0.13591417 -0.17429729 -1996.2648 0 475300 -1996.2648 -1996.2648 -0.00072936483 -0.0078455285 -0.0019224466 0.0075798806 -1996.2648 0 475313 -1996.2648 -1996.2648 0.0019957293 0.0028581178 0.0075782273 -0.0044491572 -1996.2648 0 Loop time of 1.20675 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.17244994 -1996.26484258 -1996.26484258 Force two-norm initial, final = 16.2417 1.05067e-05 Force max component initial, final = 15.3748 5.45851e-06 Final line search alpha, max atom move = 1 5.45851e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84352 | 0.84352 | 0.84352 | 0.0 | 69.90 Neigh | 0.20808 | 0.20808 | 0.20808 | 0.0 | 17.24 Comm | 0.049156 | 0.049156 | 0.049156 | 0.0 | 4.07 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.06 Other | | 0.1051 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 Neighbor list builds = 198 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475313 -1997.3187 -1997.3187 -7516.7608 1586.3049 -1420.9394 -22715.648 -1997.3187 0 475400 -1997.4233 -1997.4233 -410.61473 513.07435 -1595.7402 -149.17832 -1997.4233 0 475500 -1997.4259 -1997.4259 7.4141027 23.468129 5.2760529 -6.5018738 -1997.4259 0 475600 -1997.4259 -1997.4259 -19.072899 -13.001541 25.505413 -69.722569 -1997.4259 0 475700 -1997.4259 -1997.4259 -3.8651489 -1.6884708 -6.0666739 -3.8403019 -1997.4259 0 475800 -1997.4259 -1997.4259 0.092395055 0.0095440548 0.35578155 -0.088140435 -1997.4259 0 475834 -1997.4259 -1997.4259 0.2306965 0.36748536 0.15992225 0.16468187 -1997.4259 0 Loop time of 1.03481 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 = -1997.31868142 -1997.42591732 -1997.42591732 Force two-norm initial, final = 17.2944 0.000396591 Force max component initial, final = 16.361 0.000264531 Final line search alpha, max atom move = 1 0.000264531 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67466 | 0.67466 | 0.67466 | 0.0 | 65.20 Neigh | 0.23105 | 0.23105 | 0.23105 | 0.0 | 22.33 Comm | 0.043432 | 0.043432 | 0.043432 | 0.0 | 4.20 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.05 Other | | 0.08499 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 218 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475834 -1998.509 -1998.509 -7563.6186 1377.1762 -1300.4887 -22767.543 -1998.509 0 475900 -1998.6155 -1998.6155 603.52945 194.71721 -2319.5728 3935.444 -1998.6155 0 476000 -1998.6185 -1998.6185 79.378523 107.80476 188.28537 -57.954564 -1998.6185 0 476100 -1998.6186 -1998.6186 7.0811421 13.816135 13.091002 -5.6637105 -1998.6186 0 476200 -1998.6186 -1998.6186 45.630192 37.040514 80.438316 19.411745 -1998.6186 0 476300 -1998.6186 -1998.6186 0.77352097 0.74523961 3.582818 -2.0074947 -1998.6186 0 476400 -1998.6186 -1998.6186 0.037248943 -0.21678659 0.15465509 0.17387832 -1998.6186 0 476500 -1998.6186 -1998.6186 -0.0070936746 -0.037236237 0.067846898 -0.051891685 -1998.6186 0 476600 -1998.6186 -1998.6186 0.010194596 0.015398488 0.014212002 0.00097329852 -1998.6186 0 476662 -1998.6186 -1998.6186 4.5162636e-05 0.00011131626 -5.8056811e-05 8.2228463e-05 -1998.6186 0 Loop time of 1.43684 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.50896663 -1998.61861876 -1998.61861876 Force two-norm initial, final = 17.3364 1.20489e-07 Force max component initial, final = 16.3908 8.00925e-08 Final line search alpha, max atom move = 1 8.00925e-08 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0569 | 1.0569 | 1.0569 | 0.0 | 73.56 Neigh | 0.19121 | 0.19121 | 0.19121 | 0.0 | 13.31 Comm | 0.056724 | 0.056724 | 0.056724 | 0.0 | 3.95 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.06 Other | | 0.1309 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 186 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476662 -1999.6323 -1999.6323 -7035.7662 901.71349 -1095.9266 -20913.086 -1999.6323 0 476700 -1999.7197 -1999.7197 -819.6242 -790.8438 -454.84369 -1213.1851 -1999.7197 0 476800 -1999.725 -1999.725 -3.5190973 -73.715908 61.346481 1.8121357 -1999.725 0 476900 -1999.7252 -1999.7252 2.9986228 12.489862 11.788232 -15.282225 -1999.7252 0 477000 -1999.7252 -1999.7252 36.590691 76.418532 59.388159 -26.034617 -1999.7252 0 477100 -1999.7252 -1999.7252 -0.53150084 0.16496969 -2.8539387 1.0944664 -1999.7252 0 477200 -1999.7252 -1999.7252 0.17871684 0.23364603 0.22858487 0.073919631 -1999.7252 0 477300 -1999.7252 -1999.7252 0.0566088 -0.037825289 0.08733365 0.12031804 -1999.7252 0 477400 -1999.7252 -1999.7252 0.0013368354 -2.2874238e-05 -0.0003189686 0.0043523491 -1999.7252 0 477495 -1999.7252 -1999.7252 1.9047851e-06 8.2322204e-06 -7.1112359e-06 4.5933706e-06 -1999.7252 0 Loop time of 1.49693 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 = -1999.6323153 -1999.72524691 -1999.72524691 Force two-norm initial, final = 15.9157 8.96521e-09 Force max component initial, final = 15.049 5.9207e-09 Final line search alpha, max atom move = 1 5.9207e-09 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0751 | 1.0751 | 1.0751 | 0.0 | 71.82 Neigh | 0.2259 | 0.2259 | 0.2259 | 0.0 | 15.09 Comm | 0.060185 | 0.060185 | 0.060185 | 0.0 | 4.02 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.06 Other | | 0.1346 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 214 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477495 -2000.5256 -2000.5256 -5562.7928 212.10596 -696.19421 -16204.29 -2000.5256 0 477500 -2000.5617 -2000.5617 -5556.0037 -2889.047 -3181.2957 -10597.668 -2000.5617 0 477600 -2000.5807 -2000.5807 -60.26044 100.86919 -154.3016 -127.3489 -2000.5807 0 477700 -2000.5809 -2000.5809 -3.7028476 23.128011 -16.013248 -18.223306 -2000.5809 0 477800 -2000.5809 -2000.5809 9.5679396 36.090507 34.110928 -41.497617 -2000.5809 0 477900 -2000.5809 -2000.5809 -4.0505284 -7.45487 8.8285775 -13.525293 -2000.5809 0 478000 -2000.5809 -2000.5809 0.85483767 1.95581 -0.10133415 0.71003712 -2000.5809 0 478100 -2000.5809 -2000.5809 0.092809941 0.095794715 -0.096364744 0.27899985 -2000.5809 0 478200 -2000.5809 -2000.5809 0.0006935654 -0.0038083273 0.0067631808 -0.00087415731 -2000.5809 0 478300 -2000.5809 -2000.5809 0.00073054507 0.0014265042 0.0008110976 -4.5966608e-05 -2000.5809 0 478330 -2000.5809 -2000.5809 1.8210393e-05 4.7983522e-05 8.8172584e-05 -8.1524926e-05 -2000.5809 0 Loop time of 1.45478 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 = -2000.52557292 -2000.5809151 -2000.5809151 Force two-norm initial, final = 12.327 9.33708e-08 Force max component initial, final = 11.6559 6.34066e-08 Final line search alpha, max atom move = 1 6.34066e-08 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0704 | 1.0704 | 1.0704 | 0.0 | 73.58 Neigh | 0.19235 | 0.19235 | 0.19235 | 0.0 | 13.22 Comm | 0.05757 | 0.05757 | 0.05757 | 0.0 | 3.96 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.06 Other | | 0.1334 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 178 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478330 -2000.9998 -2000.9998 -2850.9255 -382.22888 140.66817 -8311.2157 -2000.9998 0 478400 -2001.0139 -2001.0139 53.773019 332.1146 -267.27926 96.483719 -2001.0139 0 478500 -2001.014 -2001.014 -196.28748 -497.17124 38.48477 -130.17596 -2001.014 0 478600 -2001.014 -2001.014 -0.5223103 -0.7610798 -0.34283174 -0.46301936 -2001.014 0 478700 -2001.014 -2001.014 2.3003333 1.5556482 0.72495962 4.6203921 -2001.014 0 478800 -2001.014 -2001.014 0.14991923 0.2716863 0.0041420193 0.17392938 -2001.014 0 478900 -2001.014 -2001.014 0.073439521 0.074677184 0.123917 0.02172438 -2001.014 0 479000 -2001.014 -2001.014 0.012650834 0.0049785266 0.009887186 0.023086791 -2001.014 0 479100 -2001.014 -2001.014 3.5624877e-05 3.1869587e-05 3.4177106e-05 4.0827937e-05 -2001.014 0 479167 -2001.014 -2001.014 -2.2734454e-07 -1.9716271e-07 -3.2510462e-07 -1.5976629e-07 -2001.014 0 Loop time of 1.42338 on 1 procs for 837 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.99980319 -2001.0140459 -2001.0140459 Force two-norm initial, final = 6.33018 3.56638e-10 Force max component initial, final = 5.97653 2.33746e-10 Final line search alpha, max atom move = 1 2.33746e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1047 | 1.1047 | 1.1047 | 0.0 | 77.61 Neigh | 0.12204 | 0.12204 | 0.12204 | 0.0 | 8.57 Comm | 0.055161 | 0.055161 | 0.055161 | 0.0 | 3.88 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.06 Other | | 0.1404 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 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 : 479167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479167 -2000.9294 -2000.9294 539.57669 -1189.2048 1090.8312 1717.1036 -2000.9294 0 479200 -2000.93 -2000.93 -106.53192 -271.55678 83.532185 -131.57117 -2000.93 0 479300 -2000.9301 -2000.9301 -1.4788452 -0.1974713 -2.8665075 -1.3725569 -2000.9301 0 479400 -2000.9301 -2000.9301 0.41846085 -0.29690107 0.61126107 0.94102255 -2000.9301 0 479500 -2000.9301 -2000.9301 0.38761913 0.54090309 0.70274934 -0.080795053 -2000.9301 0 479600 -2000.9301 -2000.9301 0.003034719 -0.027762826 0.010329233 0.02653775 -2000.9301 0 479700 -2000.9301 -2000.9301 4.3241974e-05 -0.00028403638 -0.0002651564 0.00067891871 -2000.9301 0 479800 -2000.9301 -2000.9301 4.0504801e-06 2.4897237e-06 -1.1740956e-06 1.0835812e-05 -2000.9301 0 479900 -2000.9301 -2000.9301 7.9244307e-07 -1.5888146e-06 2.8916658e-06 1.074478e-06 -2000.9301 0 479987 -2000.9301 -2000.9301 -1.2841312e-07 -6.7047494e-08 -2.5840618e-07 -5.9785699e-08 -2000.9301 0 Loop time of 1.30404 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 = -2000.92944169 -2000.93005722 -2000.93005722 Force two-norm initial, final = 1.74641 2.00994e-10 Force max component initial, final = 1.23458 1.85788e-10 Final line search alpha, max atom move = 1 1.85788e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0518 | 1.0518 | 1.0518 | 0.0 | 80.66 Neigh | 0.072037 | 0.072037 | 0.072037 | 0.0 | 5.52 Comm | 0.048946 | 0.048946 | 0.048946 | 0.0 | 3.75 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.07 Other | | 0.1302 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 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 : 479987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479987 -2000.3446 -2000.3446 3818.668 -2085.5575 1999.6401 11541.922 -2000.3446 0 480000 -2000.3654 -2000.3654 2760.7563 3646.2181 3216.9669 1419.0838 -2000.3654 0 480100 -2000.3699 -2000.3699 -42.085986 -72.987384 -7.7788248 -45.491749 -2000.3699 0 480200 -2000.37 -2000.37 -10.066566 0.92527916 -16.667982 -14.456997 -2000.37 0 480300 -2000.37 -2000.37 0.69196155 1.5466537 -3.9922475 4.5214784 -2000.37 0 480400 -2000.37 -2000.37 -0.43612076 -0.166763 0.77214324 -1.9137425 -2000.37 0 480500 -2000.37 -2000.37 -0.0070377853 0.0096857699 -0.016486914 -0.014312212 -2000.37 0 480600 -2000.37 -2000.37 -0.0011820668 -0.0026979048 -0.0030764974 0.002228202 -2000.37 0 480621 -2000.37 -2000.37 0.00017654906 0.00037460611 0.00030781493 -0.00015277386 -2000.37 0 Loop time of 1.15914 on 1 procs for 634 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.34458993 -2000.36996114 -2000.36996114 Force two-norm initial, final = 9.0316 4.72808e-07 Force max component initial, final = 8.29872 2.69428e-07 Final line search alpha, max atom move = 1 2.69428e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83993 | 0.83993 | 0.83993 | 0.0 | 72.46 Neigh | 0.16575 | 0.16575 | 0.16575 | 0.0 | 14.30 Comm | 0.046231 | 0.046231 | 0.046231 | 0.0 | 3.99 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.06 Other | | 0.1063 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 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 : 480621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480621 -1999.4174 -1999.4174 6631.7683 -2233.8298 2705.1136 19424.021 -1999.4174 0 480700 -1999.4826 -1999.4826 -969.70731 -2029.8836 -927.68917 48.450879 -1999.4826 0 480800 -1999.4835 -1999.4835 52.890941 85.576029 28.428119 44.668674 -1999.4835 0 480900 -1999.4835 -1999.4835 -9.4169654 0.99922376 1.2715708 -30.521691 -1999.4835 0 481000 -1999.4835 -1999.4835 -11.562655 -16.376842 -18.499193 0.18806911 -1999.4835 0 481100 -1999.4835 -1999.4835 -0.34616436 0.20232462 -0.29233239 -0.94848532 -1999.4835 0 481200 -1999.4835 -1999.4835 0.032074494 -0.094149106 0.10923985 0.08113274 -1999.4835 0 481300 -1999.4835 -1999.4835 -0.029150033 0.14630273 -0.14925459 -0.084498237 -1999.4835 0 481400 -1999.4835 -1999.4835 0.015987688 0.01184593 0.016845267 0.019271865 -1999.4835 0 481500 -1999.4835 -1999.4835 1.7243869e-06 -2.1118481e-06 -2.1974525e-06 9.4824613e-06 -1999.4835 0 481600 -1999.4835 -1999.4835 1.5619836e-06 1.4853344e-06 7.6372355e-07 2.4368929e-06 -1999.4835 0 481700 -1999.4835 -1999.4835 2.1916449e-08 -5.7117186e-08 6.2326319e-08 6.0540214e-08 -1999.4835 0 481758 -1999.4835 -1999.4835 -8.4372565e-08 -4.5912192e-08 -9.4365737e-08 -1.1283977e-07 -1999.4835 0 Loop time of 1.83407 on 1 procs for 1137 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.41736197 -1999.48349158 -1999.48349158 Force two-norm initial, final = 14.9667 1.38991e-10 Force max component initial, final = 13.9686 8.11418e-11 Final line search alpha, max atom move = 1 8.11418e-11 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4121 | 1.4121 | 1.4121 | 0.0 | 76.99 Neigh | 0.17867 | 0.17867 | 0.17867 | 0.0 | 9.74 Comm | 0.071075 | 0.071075 | 0.071075 | 0.0 | 3.88 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.06 Other | | 0.1708 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 182 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481758 -1998.3499 -1998.3499 7830.8968 -2616.9606 2854.57 23255.081 -1998.3499 0 481800 -1998.439 -1998.439 -421.42367 -868.6722 1532.3899 -1927.9887 -1998.439 0 481900 -1998.4424 -1998.4424 73.128441 45.549069 199.00986 -25.173601 -1998.4424 0 482000 -1998.4425 -1998.4425 -15.504456 -21.968705 9.1141138 -33.658776 -1998.4425 0 482100 -1998.4425 -1998.4425 3.5690665 0.67133593 7.4028997 2.6329638 -1998.4425 0 482200 -1998.4425 -1998.4425 -2.1746189 -0.2885555 -3.4050198 -2.8302814 -1998.4425 0 482300 -1998.4425 -1998.4425 0.0017393572 0.0030051958 -0.0058566424 0.0080695181 -1998.4425 0 482400 -1998.4425 -1998.4425 -0.032737221 -0.0851112 -0.061500304 0.048399843 -1998.4425 0 482500 -1998.4425 -1998.4425 0.00080212578 0.00013108156 0.0016419495 0.00063334625 -1998.4425 0 482563 -1998.4425 -1998.4425 0.00070066216 0.00097676507 0.00054532843 0.00057989299 -1998.4425 0 Loop time of 1.42506 on 1 procs for 805 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.34988218 -1998.44248847 -1998.44248847 Force two-norm initial, final = 17.8836 9.1482e-07 Force max component initial, final = 16.7289 7.03021e-07 Final line search alpha, max atom move = 1 7.03021e-07 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0163 | 1.0163 | 1.0163 | 0.0 | 71.32 Neigh | 0.22361 | 0.22361 | 0.22361 | 0.0 | 15.69 Comm | 0.057542 | 0.057542 | 0.057542 | 0.0 | 4.04 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.06 Other | | 0.1265 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 209 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482563 -1997.7636 -1997.7636 4788.057 1065.5699 -757.12361 14055.725 -1997.7636 0 482600 -1997.7961 -1997.7961 -370.12038 -456.72002 -355.51153 -298.12958 -1997.7961 0 482700 -1997.7984 -1997.7984 35.849812 -50.584262 142.06008 16.073616 -1997.7984 0 482800 -1997.7984 -1997.7984 -6.988347 -9.3921607 -2.9802894 -8.592591 -1997.7984 0 482900 -1997.7984 -1997.7984 -0.31806728 -0.029701368 -0.37137814 -0.55312233 -1997.7984 0 483000 -1997.7984 -1997.7984 -0.20412326 -0.29130362 -0.068641841 -0.25242432 -1997.7984 0 483089 -1997.7984 -1997.7984 0.013037155 0.015268567 -0.0076070341 0.031449932 -1997.7984 0 Loop time of 0.940387 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 = -1997.76359806 -1997.79836721 -1997.79836721 Force two-norm initial, final = 10.7142 2.594e-05 Force max component initial, final = 10.1151 2.2632e-05 Final line search alpha, max atom move = 1 2.2632e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65932 | 0.65932 | 0.65932 | 0.0 | 70.11 Neigh | 0.16068 | 0.16068 | 0.16068 | 0.0 | 17.09 Comm | 0.038208 | 0.038208 | 0.038208 | 0.0 | 4.06 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.06 Other | | 0.08148 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 154 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483089 -1996.6024 -1996.6024 8265.0482 -2589.6587 2290.6373 25094.166 -1996.6024 0 483100 -1996.6875 -1996.6875 -1349.7863 -824.17209 -2009.157 -1216.03 -1996.6875 0 483200 -1996.7074 -1996.7074 207.1742 -340.30477 611.25248 350.57488 -1996.7074 0 483300 -1996.7076 -1996.7076 46.36177 -2.7460852 195.20879 -53.377394 -1996.7076 0 483400 -1996.7076 -1996.7076 -1.1358439 14.061864 6.6955545 -24.16495 -1996.7076 0 483500 -1996.7076 -1996.7076 0.82627168 -0.62613657 2.5267885 0.5781631 -1996.7076 0 483600 -1996.7076 -1996.7076 0.71218667 1.8040177 1.5034438 -1.1709014 -1996.7076 0 483700 -1996.7076 -1996.7076 0.67707273 1.3364089 0.87054049 -0.17573119 -1996.7076 0 483800 -1996.7076 -1996.7076 -0.36175511 -0.20590155 -0.52027816 -0.35908561 -1996.7076 0 483900 -1996.7076 -1996.7076 0.062901246 0.06260928 0.064833861 0.061260596 -1996.7076 0 483948 -1996.7076 -1996.7076 0.0076575381 0.036490505 -0.0056369158 -0.0078809749 -1996.7076 0 Loop time of 1.47502 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 = -1996.60240531 -1996.70757376 -1996.70757376 Force two-norm initial, final = 19.2139 2.76203e-05 Force max component initial, final = 18.0632 2.62806e-05 Final line search alpha, max atom move = 1 2.62806e-05 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0954 | 1.0954 | 1.0954 | 0.0 | 74.26 Neigh | 0.18321 | 0.18321 | 0.18321 | 0.0 | 12.42 Comm | 0.058006 | 0.058006 | 0.058006 | 0.0 | 3.93 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.06 Other | | 0.1374 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 179 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 : 483948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483948 -1995.6237 -1995.6237 7734.2962 -2321.1935 2067.0588 23457.023 -1995.6237 0 484000 -1995.7106 -1995.7106 -899.92985 -205.08372 -1131.0409 -1363.6649 -1995.7106 0 484100 -1995.7134 -1995.7134 -336.08295 -511.708 -250.71887 -245.82198 -1995.7134 0 484200 -1995.7136 -1995.7136 -63.712537 -30.663133 -88.467186 -72.007292 -1995.7136 0 484300 -1995.7136 -1995.7136 0.43313666 -0.60563567 0.83486167 1.070184 -1995.7136 0 484400 -1995.7136 -1995.7136 0.054094428 0.042736952 0.23157971 -0.11203338 -1995.7136 0 484481 -1995.7136 -1995.7136 -0.14694972 -0.33765028 -0.16046756 0.057268696 -1995.7136 0 Loop time of 0.989387 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 = -1995.62366285 -1995.71360518 -1995.71360518 Force two-norm initial, final = 17.922 0.000299338 Force max component initial, final = 16.8919 0.000243268 Final line search alpha, max atom move = 1 0.000243268 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68756 | 0.68756 | 0.68756 | 0.0 | 69.49 Neigh | 0.17354 | 0.17354 | 0.17354 | 0.0 | 17.54 Comm | 0.04047 | 0.04047 | 0.04047 | 0.0 | 4.09 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.06 Other | | 0.08712 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 166 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484481 -1994.7847 -1994.7847 6710.7244 -2068.5938 1781.7876 20418.979 -1994.7847 0 484500 -1994.8449 -1994.8449 -3437.3569 -6925.9525 -3471.0388 84.920577 -1994.8449 0 484600 -1994.853 -1994.853 13.941825 6.9128695 33.410081 1.5025236 -1994.853 0 484700 -1994.8533 -1994.8533 -15.383236 -19.718767 -19.040822 -7.3901201 -1994.8533 0 484800 -1994.8533 -1994.8533 -0.16715972 -0.91806379 3.093565 -2.6769804 -1994.8533 0 484900 -1994.8533 -1994.8533 -0.13748156 0.45866416 -0.19425554 -0.6768533 -1994.8533 0 485000 -1994.8533 -1994.8533 -3.1739366 -2.104432 -2.929038 -4.4883397 -1994.8533 0 485100 -1994.8533 -1994.8533 -0.0083419833 -0.024610107 0.011662408 -0.012078251 -1994.8533 0 485200 -1994.8533 -1994.8533 -0.00028020652 0.00048325002 -0.0016217607 0.00029789107 -1994.8533 0 485300 -1994.8533 -1994.8533 -3.722419e-07 5.7720348e-08 -4.6501563e-07 -7.0943043e-07 -1994.8533 0 485354 -1994.8533 -1994.8533 -7.8286212e-08 -1.2546523e-07 -1.6638048e-07 5.6987069e-08 -1994.8533 0 Loop time of 1.45196 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.78470266 -1994.85329009 -1994.85329009 Force two-norm initial, final = 15.5978 2.1007e-10 Force max component initial, final = 14.7101 1.19901e-10 Final line search alpha, max atom move = 1 1.19901e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0796 | 1.0796 | 1.0796 | 0.0 | 74.35 Neigh | 0.18123 | 0.18123 | 0.18123 | 0.0 | 12.48 Comm | 0.057529 | 0.057529 | 0.057529 | 0.0 | 3.96 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.06 Other | | 0.1325 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 182 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 : 485354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485354 -1994.097 -1994.097 5462.7946 -1898.13 1405.9668 16880.547 -1994.097 0 485400 -1994.1423 -1994.1423 -618.41545 -1137.3137 -449.94502 -267.98762 -1994.1423 0 485500 -1994.1443 -1994.1443 54.924113 82.804999 63.379356 18.587984 -1994.1443 0 485600 -1994.1443 -1994.1443 -24.765634 -6.7041515 -62.212484 -5.3802663 -1994.1443 0 485700 -1994.1443 -1994.1443 -19.642141 -56.147507 58.102237 -60.881152 -1994.1443 0 485800 -1994.1443 -1994.1443 0.015495016 -1.218017 0.70362074 0.56088135 -1994.1443 0 485900 -1994.1443 -1994.1443 -0.31502651 -0.12971074 -0.236275 -0.57909379 -1994.1443 0 486000 -1994.1443 -1994.1443 -0.57289697 -1.1994106 -0.25326502 -0.26601534 -1994.1443 0 486038 -1994.1443 -1994.1443 -0.01522535 -0.040403044 0.045535346 -0.050808353 -1994.1443 0 Loop time of 1.2576 on 1 procs for 684 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.09704914 -1994.14428565 -1994.14428565 Force two-norm initial, final = 12.899 0.000123099 Force max component initial, final = 12.1653 3.66158e-05 Final line search alpha, max atom move = 1 3.66158e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87277 | 0.87277 | 0.87277 | 0.0 | 69.40 Neigh | 0.22148 | 0.22148 | 0.22148 | 0.0 | 17.61 Comm | 0.051891 | 0.051891 | 0.051891 | 0.0 | 4.13 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.06 Other | | 0.1106 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 211 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486038 -1993.5639 -1993.5639 4340.4232 -1481.6702 1125.7607 13377.179 -1993.5639 0 486100 -1993.5925 -1993.5925 379.79471 510.44132 114.12889 514.81392 -1993.5925 0 486200 -1993.5931 -1993.5931 -10.353174 -13.121258 -11.149642 -6.7886204 -1993.5931 0 486300 -1993.5931 -1993.5931 -14.923207 -13.020446 -16.50869 -15.240486 -1993.5931 0 486400 -1993.5931 -1993.5931 1.0683772 4.3503488 3.8369705 -4.9821876 -1993.5931 0 486500 -1993.5931 -1993.5931 -0.24392269 -0.44302384 0.30094317 -0.58968739 -1993.5931 0 486600 -1993.5931 -1993.5931 -0.0043914748 -0.0062954851 -0.0076982835 0.00081934414 -1993.5931 0 486700 -1993.5931 -1993.5931 -0.00084902375 -0.00049203075 -0.0023625363 0.00030749579 -1993.5931 0 486800 -1993.5931 -1993.5931 3.0166469e-06 -5.0313676e-05 -5.1495167e-05 0.00011085878 -1993.5931 0 486900 -1993.5931 -1993.5931 7.1085088e-08 1.0381882e-07 5.6497236e-08 5.2939204e-08 -1993.5931 0 486916 -1993.5931 -1993.5931 -1.4089186e-07 -1.8779625e-07 -2.5294004e-07 1.8060711e-08 -1993.5931 0 Loop time of 1.47483 on 1 procs for 878 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.56385699 -1993.59309329 -1993.59309329 Force two-norm initial, final = 10.2019 2.37498e-10 Force max component initial, final = 9.64351 1.82383e-10 Final line search alpha, max atom move = 1 1.82383e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1173 | 1.1173 | 1.1173 | 0.0 | 75.76 Neigh | 0.15992 | 0.15992 | 0.15992 | 0.0 | 10.84 Comm | 0.057436 | 0.057436 | 0.057436 | 0.0 | 3.89 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.06 Other | | 0.139 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 156 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486916 -1993.1846 -1993.1846 2946.6225 -1233.3414 752.74888 9320.4602 -1993.1846 0 487000 -1993.1992 -1993.1992 515.88733 266.64506 545.32638 735.69055 -1993.1992 0 487100 -1993.1994 -1993.1994 0.047491572 2.4788449 -2.7510974 0.41472712 -1993.1994 0 487200 -1993.1994 -1993.1994 3.0447277 -2.943056 0.92245202 11.154787 -1993.1994 0 487300 -1993.1994 -1993.1994 1.0237251 0.83351759 0.94559502 1.2920628 -1993.1994 0 487361 -1993.1994 -1993.1994 -0.13841982 0.0020408184 0.29375802 -0.7110583 -1993.1994 0 Loop time of 0.794616 on 1 procs for 445 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.18456522 -1993.19935988 -1993.19935988 Force two-norm initial, final = 7.13256 0.000561339 Force max component initial, final = 6.72071 0.00051272 Final line search alpha, max atom move = 1 0.00051272 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54336 | 0.54336 | 0.54336 | 0.0 | 68.38 Neigh | 0.15081 | 0.15081 | 0.15081 | 0.0 | 18.98 Comm | 0.03306 | 0.03306 | 0.03306 | 0.0 | 4.16 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.05 Other | | 0.06685 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 148 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487361 -1992.9574 -1992.9574 1888.8159 -520.00366 492.46441 5693.987 -1992.9574 0 487400 -1992.9626 -1992.9626 136.81443 51.781748 246.82895 111.83258 -1992.9626 0 487500 -1992.9629 -1992.9629 62.38742 80.121814 13.783407 93.257039 -1992.9629 0 487600 -1992.9629 -1992.9629 3.4366395 18.805596 -0.56981283 -7.9258647 -1992.9629 0 487700 -1992.9629 -1992.9629 -2.7592698 6.464488 0.16094716 -14.903244 -1992.9629 0 487800 -1992.9629 -1992.9629 0.39980056 0.42073258 -0.29253634 1.0712054 -1992.9629 0 487900 -1992.9629 -1992.9629 0.092260764 0.21936362 -0.029041285 0.086459958 -1992.9629 0 488000 -1992.9629 -1992.9629 0.024807541 -0.022448156 0.0043805224 0.092490257 -1992.9629 0 488100 -1992.9629 -1992.9629 0.0045997435 6.8424718e-06 -0.0037954543 0.017587842 -1992.9629 0 488200 -1992.9629 -1992.9629 -1.5947354e-07 -9.9334786e-07 5.4634113e-07 -3.1413877e-08 -1992.9629 0 488218 -1992.9629 -1992.9629 7.6415282e-08 -1.5897333e-08 -1.3919584e-07 3.8433902e-07 -1992.9629 0 Loop time of 1.48347 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 = -1992.95744105 -1992.96292263 -1992.96292263 Force two-norm initial, final = 4.33462 3.73715e-10 Force max component initial, final = 4.10648 2.77184e-10 Final line search alpha, max atom move = 1 2.77184e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1141 | 1.1141 | 1.1141 | 0.0 | 75.10 Neigh | 0.16975 | 0.16975 | 0.16975 | 0.0 | 11.44 Comm | 0.058046 | 0.058046 | 0.058046 | 0.0 | 3.91 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.06 Other | | 0.1404 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 156 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488218 -1992.8806 -1992.8806 639.11687 -233.60324 205.05028 1945.9036 -1992.8806 0 488300 -1992.8813 -1992.8813 -15.711252 -10.353601 -12.050347 -24.729808 -1992.8813 0 488400 -1992.8813 -1992.8813 1.3941314 1.3268372 -6.4738574 9.3294144 -1992.8813 0 488500 -1992.8813 -1992.8813 -0.14884748 -0.20787878 0.036536226 -0.2751999 -1992.8813 0 488600 -1992.8813 -1992.8813 -0.14274285 -0.14478817 -0.09771555 -0.18572484 -1992.8813 0 488700 -1992.8813 -1992.8813 -0.00021078801 -0.00058058647 -0.00020199291 0.00015021535 -1992.8813 0 488800 -1992.8813 -1992.8813 -8.7341543e-07 -3.896307e-07 -2.0375872e-06 -1.9302844e-07 -1992.8813 0 488900 -1992.8813 -1992.8813 -3.3262017e-08 -8.7855361e-08 -1.0274898e-07 9.0818287e-08 -1992.8813 0 488902 -1992.8813 -1992.8813 9.1889545e-08 1.3738154e-07 2.9994789e-07 -1.6166079e-07 -1992.8813 0 Loop time of 1.12479 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 = -1992.88061468 -1992.88127027 -1992.88127027 Force two-norm initial, final = 1.48805 2.74712e-10 Force max component initial, final = 1.40353 2.16353e-10 Final line search alpha, max atom move = 1 2.16353e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89816 | 0.89816 | 0.89816 | 0.0 | 79.85 Neigh | 0.073786 | 0.073786 | 0.073786 | 0.0 | 6.56 Comm | 0.041612 | 0.041612 | 0.041612 | 0.0 | 3.70 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.07 Other | | 0.1103 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 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 : 488902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488902 -1992.9543 -1992.9543 -581.81735 172.52686 -154.71954 -1763.2594 -1992.9543 0 489000 -1992.9548 -1992.9548 -14.020443 -22.442358 -17.391062 -2.2279076 -1992.9548 0 489100 -1992.9548 -1992.9548 -4.0278729 -0.37921152 2.5904738 -14.294881 -1992.9548 0 489200 -1992.9548 -1992.9548 -0.80890817 -0.11416789 -1.0374976 -1.275059 -1992.9548 0 489300 -1992.9548 -1992.9548 -0.098906004 -0.36365757 -0.23662191 0.30356147 -1992.9548 0 489301 -1992.9548 -1992.9548 0.0021749715 0.03912505 0.020275536 -0.052875671 -1992.9548 0 Loop time of 0.673245 on 1 procs for 399 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.95426185 -1992.95477461 -1992.95477461 Force two-norm initial, final = 1.33815 0.000154238 Force max component initial, final = 1.27185 3.81395e-05 Final line search alpha, max atom move = 1 3.81395e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50394 | 0.50394 | 0.50394 | 0.0 | 74.85 Neigh | 0.080961 | 0.080961 | 0.080961 | 0.0 | 12.03 Comm | 0.026206 | 0.026206 | 0.026206 | 0.0 | 3.89 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.06 Other | | 0.06162 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 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 : 489301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489301 -1993.1783 -1993.1783 -1614.3418 697.37697 -413.56149 -5126.8407 -1993.1783 0 489400 -1993.1831 -1993.1831 90.999632 103.92951 127.35997 41.709409 -1993.1831 0 489500 -1993.1831 -1993.1831 2.6800148 -1.6485905 0.016607643 9.6720274 -1993.1831 0 489600 -1993.1831 -1993.1831 6.4251638 2.6258939 18.463875 -1.8142769 -1993.1831 0 489700 -1993.1831 -1993.1831 -0.87303671 -0.55186272 -0.89734244 -1.169905 -1993.1831 0 489800 -1993.1831 -1993.1831 0.10276286 -0.00029125871 0.30805478 0.00052505212 -1993.1831 0 489900 -1993.1831 -1993.1831 0.028996032 0.4901389 0.078214544 -0.48136535 -1993.1831 0 490000 -1993.1831 -1993.1831 -0.0021706167 0.003536758 -0.020656725 0.010608117 -1993.1831 0 490100 -1993.1831 -1993.1831 -0.00024082686 -0.00088519813 -0.001213597 0.0013763145 -1993.1831 0 490200 -1993.1831 -1993.1831 5.2454699e-07 -2.8733018e-07 4.9845962e-07 1.3625115e-06 -1993.1831 0 490274 -1993.1831 -1993.1831 1.8910027e-08 6.1234699e-08 -9.6656711e-09 5.1610529e-09 -1993.1831 0 Loop time of 1.61839 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.17834625 -1993.18313318 -1993.18313318 Force two-norm initial, final = 3.92369 8.61303e-11 Force max component initial, final = 3.69788 4.41623e-11 Final line search alpha, max atom move = 1 4.41623e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2836 | 1.2836 | 1.2836 | 0.0 | 79.31 Neigh | 0.11588 | 0.11588 | 0.11588 | 0.0 | 7.16 Comm | 0.060074 | 0.060074 | 0.060074 | 0.0 | 3.71 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.06 Other | | 0.1576 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490274 -1993.5541 -1993.5541 -2796.8605 1003.5622 -765.82912 -8628.3146 -1993.5541 0 490300 -1993.5664 -1993.5664 413.66863 492.97003 889.83783 -141.80196 -1993.5664 0 490400 -1993.5676 -1993.5676 -43.399618 -58.577662 -36.33417 -35.287022 -1993.5676 0 490500 -1993.5676 -1993.5676 -12.151063 -2.9228291 -29.378222 -4.1521378 -1993.5676 0 490600 -1993.5676 -1993.5676 1.7508587 0.36978449 2.8860575 1.996734 -1993.5676 0 490684 -1993.5676 -1993.5676 -0.39674136 -0.16194421 -0.30573572 -0.72254417 -1993.5676 0 Loop time of 0.761161 on 1 procs for 410 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.55408069 -1993.56764739 -1993.56764739 Force two-norm initial, final = 6.58566 0.000780184 Force max component initial, final = 6.22279 0.000521105 Final line search alpha, max atom move = 1 0.000521105 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51733 | 0.51733 | 0.51733 | 0.0 | 67.97 Neigh | 0.14888 | 0.14888 | 0.14888 | 0.0 | 19.56 Comm | 0.031496 | 0.031496 | 0.031496 | 0.0 | 4.14 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.06 Other | | 0.06291 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62453 ave 62453 max 62453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62453 Ave neighs/atom = 538.388 Neighbor list builds = 144 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490684 -1994.0832 -1994.0832 -3811.7041 1307.5802 -963.45019 -11779.242 -1994.0832 0 490700 -1994.1054 -1994.1054 603.26321 842.63658 -1112.2743 2079.4273 -1994.1054 0 490800 -1994.1094 -1994.1094 -139.46909 -103.11154 -362.76747 47.471729 -1994.1094 0 490900 -1994.1095 -1994.1095 10.413981 -6.8847626 17.859126 20.26758 -1994.1095 0 491000 -1994.1095 -1994.1095 2.5589099 5.6271661 4.3794161 -2.3298526 -1994.1095 0 491100 -1994.1095 -1994.1095 -0.56447368 -0.055302996 0.97064025 -2.6087583 -1994.1095 0 491200 -1994.1095 -1994.1095 0.14039245 -0.092376183 0.35235471 0.16119881 -1994.1095 0 491300 -1994.1095 -1994.1095 -0.00091843489 -0.0064323237 0.0037597946 -8.2775624e-05 -1994.1095 0 491400 -1994.1095 -1994.1095 0.00019660446 0.00018840431 0.00020775314 0.00019365593 -1994.1095 0 491438 -1994.1095 -1994.1095 -2.7153049e-06 -3.6015423e-06 -3.8880147e-06 -6.5635767e-07 -1994.1095 0 Loop time of 1.34263 on 1 procs for 754 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.08319955 -1994.10948231 -1994.10948231 Force two-norm initial, final = 8.99132 4.56511e-09 Force max component initial, final = 8.49378 2.80296e-09 Final line search alpha, max atom move = 1 2.80296e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97243 | 0.97243 | 0.97243 | 0.0 | 72.43 Neigh | 0.19552 | 0.19552 | 0.19552 | 0.0 | 14.56 Comm | 0.053618 | 0.053618 | 0.053618 | 0.0 | 3.99 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.06 Other | | 0.1201 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 184 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491438 -1994.7669 -1994.7669 -4871.0483 1502.2038 -1245.7359 -14869.613 -1994.7669 0 491500 -1994.8079 -1994.8079 571.04334 830.30734 487.02944 395.79325 -1994.8079 0 491600 -1994.8094 -1994.8094 -11.486548 -24.333977 -30.255114 20.129446 -1994.8094 0 491700 -1994.8094 -1994.8094 3.6014252 3.4397239 3.0558313 4.3087203 -1994.8094 0 491800 -1994.8094 -1994.8094 -3.3809557 -6.0697212 -1.1176361 -2.9555097 -1994.8094 0 491900 -1994.8094 -1994.8094 -4.4641059 -2.860897 1.6179608 -12.149381 -1994.8094 0 492000 -1994.8094 -1994.8094 0.077531727 0.035423372 0.15579973 0.041372083 -1994.8094 0 492100 -1994.8094 -1994.8094 0.0035596121 0.0015773557 0.0048551755 0.0042463052 -1994.8094 0 492200 -1994.8094 -1994.8094 6.1654768e-06 -8.1510463e-06 -2.1285427e-06 2.8776019e-05 -1994.8094 0 492300 -1994.8094 -1994.8094 -4.3375057e-08 -1.0012158e-07 8.2927516e-08 -1.129311e-07 -1994.8094 0 492379 -1994.8094 -1994.8094 1.6075911e-07 2.6300032e-08 1.4213678e-07 3.1384052e-07 -1994.8094 0 Loop time of 1.62321 on 1 procs for 941 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.76690871 -1994.8094475 -1994.8094475 Force two-norm initial, final = 11.3433 3.04401e-10 Force max component initial, final = 10.7196 2.26252e-10 Final line search alpha, max atom move = 1 2.26252e-10 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.223 | 1.223 | 1.223 | 0.0 | 75.35 Neigh | 0.18651 | 0.18651 | 0.18651 | 0.0 | 11.49 Comm | 0.062793 | 0.062793 | 0.062793 | 0.0 | 3.87 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.06 Other | | 0.1496 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 176 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492379 -1995.6004 -1995.6004 -5756.658 1813.5417 -1489.8182 -17593.697 -1995.6004 0 492400 -1995.6527 -1995.6527 -1165.7431 -554.06417 -268.87751 -2674.2876 -1995.6527 0 492500 -1995.6614 -1995.6614 4.6091036 36.498885 -13.927562 -8.7440124 -1995.6614 0 492600 -1995.6614 -1995.6614 -9.4966392 -28.670649 -8.1042352 8.2849663 -1995.6614 0 492700 -1995.6614 -1995.6614 -8.9697761 -0.09580442 -13.055804 -13.75772 -1995.6614 0 492800 -1995.6614 -1995.6614 -1.4886469 3.9564771 0.23487985 -8.6572976 -1995.6614 0 492900 -1995.6614 -1995.6614 6.6895874 3.5394222 6.5205728 10.008767 -1995.6614 0 493000 -1995.6614 -1995.6614 -0.080702516 0.46330397 -0.70137919 -0.0040323276 -1995.6614 0 493100 -1995.6614 -1995.6614 -0.0095851044 -0.041015389 -0.018554357 0.030814433 -1995.6614 0 493200 -1995.6614 -1995.6614 -0.00097556113 -0.0020078168 -0.0016949473 0.00077608065 -1995.6614 0 493300 -1995.6614 -1995.6614 -0.00010811111 -4.6083418e-05 -0.00017037982 -0.00010787009 -1995.6614 0 493400 -1995.6614 -1995.6614 -2.3408352e-07 -1.3152729e-07 1.1538365e-07 -6.8610692e-07 -1995.6614 0 493434 -1995.6614 -1995.6614 -2.7712605e-07 -3.462967e-06 -1.8638568e-06 4.4954457e-06 -1995.6614 0 Loop time of 1.79158 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.60039123 -1995.66139636 -1995.66139636 Force two-norm initial, final = 13.4325 4.33232e-09 Force max component initial, final = 12.6796 3.23987e-09 Final line search alpha, max atom move = 1 3.23987e-09 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3634 | 1.3634 | 1.3634 | 0.0 | 76.10 Neigh | 0.19093 | 0.19093 | 0.19093 | 0.0 | 10.66 Comm | 0.068835 | 0.068835 | 0.068835 | 0.0 | 3.84 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.06 Other | | 0.167 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 182 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493434 -1996.5688 -1996.5688 -6471.674 1980.2058 -1642.9487 -19752.279 -1996.5688 0 493500 -1996.6464 -1996.6464 -325.71573 -666.48342 -628.83093 318.16715 -1996.6464 0 493600 -1996.6479 -1996.6479 20.305456 32.677767 6.4063761 21.832225 -1996.6479 0 493700 -1996.6479 -1996.6479 -0.58964951 -6.1895669 2.5489401 1.8716783 -1996.6479 0 493800 -1996.648 -1996.648 4.1502148 5.0449304 2.8875351 4.5181788 -1996.648 0 493900 -1996.648 -1996.648 -1.9083937 -0.44605544 -3.0769635 -2.2021622 -1996.648 0 494000 -1996.648 -1996.648 -0.031166595 0.015634647 -0.12959209 0.020457653 -1996.648 0 494100 -1996.648 -1996.648 -0.012852164 0.0064640365 -0.032657616 -0.012362913 -1996.648 0 494200 -1996.648 -1996.648 2.0931201e-07 1.0003332e-06 -2.234815e-06 1.8624178e-06 -1996.648 0 494270 -1996.648 -1996.648 -3.4773799e-07 -5.3790006e-07 -4.5210227e-07 -5.3211632e-08 -1996.648 0 Loop time of 1.44783 on 1 procs for 836 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.56877128 -1996.64795045 -1996.64795045 Force two-norm initial, final = 15.0894 5.2254e-10 Force max component initial, final = 14.2301 3.87333e-10 Final line search alpha, max atom move = 1 3.87333e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0912 | 1.0912 | 1.0912 | 0.0 | 75.37 Neigh | 0.16667 | 0.16667 | 0.16667 | 0.0 | 11.51 Comm | 0.055366 | 0.055366 | 0.055366 | 0.0 | 3.82 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.06 Other | | 0.1335 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494270 -1997.6399 -1997.6399 -7043.3208 1997.7599 -1743.9707 -21383.752 -1997.6399 0 494300 -1997.7263 -1997.7263 -650.01563 3915.3352 -5343.9057 -521.47636 -1997.7263 0 494400 -1997.7332 -1997.7332 -36.870877 -16.903667 -9.3243467 -84.384618 -1997.7332 0 494500 -1997.7333 -1997.7333 7.8267193 0.74398371 13.535762 9.2004118 -1997.7333 0 494600 -1997.7333 -1997.7333 -12.283857 -17.904656 -18.999619 0.05270513 -1997.7333 0 494700 -1997.7333 -1997.7333 -2.0632438 -0.5236848 -2.3802123 -3.2858342 -1997.7333 0 494800 -1997.7333 -1997.7333 -1.2464346 -0.043967447 -0.6969727 -2.9983637 -1997.7333 0 494900 -1997.7333 -1997.7333 -1.1138334 -3.3763474 -0.84910806 0.88395515 -1997.7333 0 495000 -1997.7333 -1997.7333 -0.084193434 -0.10668086 -0.099770623 -0.046128822 -1997.7333 0 495100 -1997.7333 -1997.7333 0.00094405751 0.0134786 -0.0012641458 -0.0093822813 -1997.7333 0 495200 -1997.7333 -1997.7333 0.0002022804 0.0002499395 0.00011444561 0.00024245609 -1997.7333 0 495300 -1997.7333 -1997.7333 -2.0392663e-06 -5.7713348e-07 -2.4448616e-06 -3.0958038e-06 -1997.7333 0 495350 -1997.7333 -1997.7333 -9.2619405e-08 -9.8420999e-08 -4.9555157e-08 -1.2988206e-07 -1997.7333 0 Loop time of 1.82779 on 1 procs for 1080 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.63990512 -1997.73328158 -1997.73328158 Force two-norm initial, final = 16.3201 1.87171e-10 Force max component initial, final = 15.3994 9.35383e-11 Final line search alpha, max atom move = 1 9.35383e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3889 | 1.3889 | 1.3889 | 0.0 | 75.99 Neigh | 0.20291 | 0.20291 | 0.20291 | 0.0 | 11.10 Comm | 0.07007 | 0.07007 | 0.07007 | 0.0 | 3.83 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.06 Other | | 0.1645 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 172 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495350 -1998.7502 -1998.7502 -7290.536 1781.029 -2146.6504 -21505.987 -1998.7502 0 495400 -1998.8414 -1998.8414 -157.47663 -528.70828 111.82007 -55.541684 -1998.8414 0 495500 -1998.8462 -1998.8462 -5.905787 4.4362666 -19.125737 -3.0278904 -1998.8462 0 495600 -1998.8463 -1998.8463 7.4847357 10.206 19.744579 -7.4963712 -1998.8463 0 495700 -1998.8463 -1998.8463 2.2771489 2.8488705 1.9632799 2.0192962 -1998.8463 0 495800 -1998.8463 -1998.8463 1.121105 2.4658719 -5.9781945 6.8756375 -1998.8463 0 495878 -1998.8463 -1998.8463 -0.22579324 -0.13163485 0.12630868 -0.67205356 -1998.8463 0 Loop time of 0.915841 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.75019636 -1998.84626151 -1998.84626151 Force two-norm initial, final = 16.4358 0.00067686 Force max component initial, final = 15.4808 0.000483798 Final line search alpha, max atom move = 1 0.000483798 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63818 | 0.63818 | 0.63818 | 0.0 | 69.68 Neigh | 0.165 | 0.165 | 0.165 | 0.0 | 18.02 Comm | 0.037159 | 0.037159 | 0.037159 | 0.0 | 4.06 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.05 Other | | 0.07491 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 166 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495878 -1999.7878 -1999.7878 -6504.1919 1689.5113 -1879.5621 -19322.525 -1999.7878 0 495900 -1999.8579 -1999.8579 -1164.5292 -3404.6164 -3175.4341 3086.463 -1999.8579 0 496000 -1999.8669 -1999.8669 -158.24748 -88.449546 -380.00672 -6.2861666 -1999.8669 0 496100 -1999.8674 -1999.8674 -152.48197 -238.88171 -237.65152 19.087311 -1999.8674 0 496200 -1999.8674 -1999.8674 -5.592214 -2.4136733 -7.9806649 -6.3823038 -1999.8674 0 496300 -1999.8674 -1999.8674 -0.02798716 -0.03318504 -0.0093485728 -0.041427867 -1999.8674 0 496400 -1999.8674 -1999.8674 -1.9415429e-05 2.1907279e-05 -4.9226288e-05 -3.092728e-05 -1999.8674 0 496500 -1999.8674 -1999.8674 -6.5074531e-06 -3.0145541e-06 -1.7145956e-05 6.381503e-07 -1999.8674 0 496514 -1999.8674 -1999.8674 -6.902415e-07 -2.1191373e-06 -7.0587263e-07 7.542854e-07 -1999.8674 0 Loop time of 1.06197 on 1 procs for 636 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.78780331 -1999.8674209 -1999.8674209 Force two-norm initial, final = 14.7946 1.73753e-09 Force max component initial, final = 13.9032 1.52401e-09 Final line search alpha, max atom move = 1 1.52401e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78253 | 0.78253 | 0.78253 | 0.0 | 73.69 Neigh | 0.14543 | 0.14543 | 0.14543 | 0.0 | 13.69 Comm | 0.041378 | 0.041378 | 0.041378 | 0.0 | 3.90 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.06 Other | | 0.09186 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 150 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496514 -2000.5897 -2000.5897 -4923.4808 1252.825 -1483.3101 -14539.957 -2000.5897 0 496600 -2000.6339 -2000.6339 -49.797664 135.31943 -193.07392 -91.638499 -2000.6339 0 496700 -2000.6344 -2000.6344 -11.510791 -63.184006 -11.568572 40.220206 -2000.6344 0 496800 -2000.6344 -2000.6344 -8.777148 10.240627 -20.278512 -16.293559 -2000.6344 0 496900 -2000.6344 -2000.6344 -0.7211821 -0.23174488 -0.98519459 -0.94660684 -2000.6344 0 497000 -2000.6344 -2000.6344 0.032160176 0.028992691 -0.022391174 0.089879011 -2000.6344 0 497100 -2000.6344 -2000.6344 0.0046980024 0.011052452 -0.0063252434 0.0093667987 -2000.6344 0 497200 -2000.6344 -2000.6344 0.00021313676 0.00024308093 0.00010895294 0.00028737641 -2000.6344 0 497294 -2000.6344 -2000.6344 2.5713731e-07 1.9455099e-07 2.2670019e-07 3.5016075e-07 -2000.6344 0 Loop time of 1.28559 on 1 procs for 780 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.58966498 -2000.63439257 -2000.63439257 Force two-norm initial, final = 11.1464 3.87655e-10 Force max component initial, final = 10.4581 2.51876e-10 Final line search alpha, max atom move = 1 2.51876e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98888 | 0.98888 | 0.98888 | 0.0 | 76.92 Neigh | 0.13137 | 0.13137 | 0.13137 | 0.0 | 10.22 Comm | 0.048532 | 0.048532 | 0.048532 | 0.0 | 3.78 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.07 Other | | 0.1157 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 132 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497294 -2000.9676 -2000.9676 -2276.7303 655.42617 -797.15213 -6688.465 -2000.9676 0 497300 -2000.9739 -2000.9739 -576.37659 255.86149 -2000.9469 15.955678 -2000.9739 0 497400 -2000.9767 -2000.9767 230.85164 35.706947 327.29305 329.55492 -2000.9767 0 497500 -2000.9768 -2000.9768 -9.2733257 -39.315294 5.8320934 5.6632235 -2000.9768 0 497600 -2000.9768 -2000.9768 7.3499261 0.85530782 -12.828047 34.022518 -2000.9768 0 497700 -2000.9768 -2000.9768 -1.5288902 -1.8347123 -1.437143 -1.3148154 -2000.9768 0 497800 -2000.9768 -2000.9768 0.93442985 0.72579689 1.5806534 0.49683922 -2000.9768 0 497900 -2000.9768 -2000.9768 -0.10735589 -0.11023262 -0.06405337 -0.14778168 -2000.9768 0 498000 -2000.9768 -2000.9768 -0.0012782589 -0.0017233503 -0.0012476513 -0.00086377508 -2000.9768 0 498100 -2000.9768 -2000.9768 2.4284496e-07 2.242454e-07 2.2197108e-07 2.823184e-07 -2000.9768 0 498128 -2000.9768 -2000.9768 1.33639e-07 1.273018e-07 1.8195817e-07 9.1657047e-08 -2000.9768 0 Loop time of 1.52408 on 1 procs for 834 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 = -2000.96762446 -2000.97679381 -2000.97679381 Force two-norm initial, final = 5.14147 2.13481e-10 Force max component initial, final = 4.80953 1.30831e-10 Final line search alpha, max atom move = 1 1.30831e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1069 | 1.1069 | 1.1069 | 0.0 | 72.62 Neigh | 0.22131 | 0.22131 | 0.22131 | 0.0 | 14.52 Comm | 0.061017 | 0.061017 | 0.061017 | 0.0 | 4.00 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.05 Other | | 0.1338 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 214 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498128 -2000.7995 -2000.7995 1247.5595 63.588221 165.69904 3513.3913 -2000.7995 0 498200 -2000.8019 -2000.8019 -26.993055 12.058465 -54.650488 -38.387143 -2000.8019 0 498300 -2000.8019 -2000.8019 -17.47434 -24.67057 -18.671432 -9.0810189 -2000.8019 0 498400 -2000.8019 -2000.8019 -1.9910042 -5.8468314 -2.125036 1.9988547 -2000.8019 0 498500 -2000.8019 -2000.8019 0.50387405 0.078002495 0.97230049 0.46131917 -2000.8019 0 498600 -2000.8019 -2000.8019 -0.39538615 -0.48872945 -0.28103722 -0.41639179 -2000.8019 0 498700 -2000.8019 -2000.8019 -0.069769017 -0.049042503 -0.065087021 -0.095177528 -2000.8019 0 498800 -2000.8019 -2000.8019 0.08101541 0.10879503 0.068882386 0.065368813 -2000.8019 0 498900 -2000.8019 -2000.8019 -0.046460597 -0.053794406 -0.039866769 -0.045720615 -2000.8019 0 499000 -2000.8019 -2000.8019 2.9568958e-05 9.8331985e-05 -9.1735887e-05 8.2110778e-05 -2000.8019 0 499100 -2000.8019 -2000.8019 -5.0037702e-08 -3.3976052e-08 -7.5646759e-08 -4.0490296e-08 -2000.8019 0 499147 -2000.8019 -2000.8019 9.6145986e-08 1.6111102e-08 -2.3178217e-08 2.9550507e-07 -2000.8019 0 Loop time of 1.59127 on 1 procs for 1019 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.7995464 -2000.80192167 -2000.80192167 Force two-norm initial, final = 2.67324 2.3018e-10 Force max component initial, final = 2.52611 2.12464e-10 Final line search alpha, max atom move = 1 2.12464e-10 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2675 | 1.2675 | 1.2675 | 0.0 | 79.66 Neigh | 0.11493 | 0.11493 | 0.11493 | 0.0 | 7.22 Comm | 0.058605 | 0.058605 | 0.058605 | 0.0 | 3.68 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.06 Other | | 0.149 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499147 -2000.1187 -2000.1187 4580.3301 -834.59181 1070.9816 13504.601 -2000.1187 0 499200 -2000.1516 -2000.1516 -941.20328 -337.01581 -157.15579 -2329.4382 -2000.1516 0 499300 -2000.1528 -2000.1528 7.0999149 5.7872534 6.571198 8.9412933 -2000.1528 0 499400 -2000.1529 -2000.1529 14.729477 -2.1512697 10.2234 36.116301 -2000.1529 0 499500 -2000.1529 -2000.1529 -2.478357 -0.10854182 -0.91764498 -6.4088842 -2000.1529 0 499600 -2000.1529 -2000.1529 -3.9368768 -3.5981625 1.6070472 -9.819515 -2000.1529 0 499700 -2000.1529 -2000.1529 0.35210653 0.3630047 0.20080415 0.49251074 -2000.1529 0 499800 -2000.1529 -2000.1529 -0.0096389868 0.015671859 0.015485869 -0.060074688 -2000.1529 0 499900 -2000.1529 -2000.1529 0.014265995 0.042976088 -0.077522423 0.077344321 -2000.1529 0 500000 -2000.1529 -2000.1529 0.00024033053 0.00030594068 0.00022911373 0.00018593717 -2000.1529 0 500100 -2000.1529 -2000.1529 9.8182571e-07 -2.3541742e-06 7.2274406e-06 -1.9277893e-06 -2000.1529 0 500189 -2000.1529 -2000.1529 -2.450059e-08 -3.3761395e-10 -4.5744974e-08 -2.7419183e-08 -2000.1529 0 Loop time of 1.79366 on 1 procs for 1042 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 = -2000.11873436 -2000.15285566 -2000.15285566 Force two-norm initial, final = 10.3242 6.09274e-11 Force max component initial, final = 9.71032 3.28983e-11 Final line search alpha, max atom move = 1 3.28983e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3618 | 1.3618 | 1.3618 | 0.0 | 75.92 Neigh | 0.18568 | 0.18568 | 0.18568 | 0.0 | 10.35 Comm | 0.066263 | 0.066263 | 0.066263 | 0.0 | 3.69 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.06 Other | | 0.1786 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 186 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500189 -1999.1015 -1999.1015 7197.294 -1518.5231 1789.4117 21320.993 -1999.1015 0 500200 -1999.1654 -1999.1654 -1245.1963 -760.75815 -1723.7292 -1251.1014 -1999.1654 0 500300 -1999.1804 -1999.1804 -129.25461 -11.590477 -280.22993 -95.943419 -1999.1804 0 500400 -1999.1808 -1999.1808 0.86767666 -6.5664468 43.522902 -34.353425 -1999.1808 0 500500 -1999.1808 -1999.1808 -63.094818 54.799908 -95.879309 -148.20505 -1999.1808 0 500600 -1999.1808 -1999.1808 2.726488 2.8287053 2.3873442 2.9634147 -1999.1808 0 500700 -1999.1808 -1999.1808 -0.12607104 0.55409383 -0.93016612 -0.002140851 -1999.1808 0 500740 -1999.1808 -1999.1808 -0.63568655 -1.487265 -0.84776681 0.42797215 -1999.1808 0 Loop time of 1.16744 on 1 procs for 551 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 = -1999.10150984 -1999.18081268 -1999.18081268 Force two-norm initial, final = 16.2882 0.00129376 Force max component initial, final = 15.334 0.00107016 Final line search alpha, max atom move = 1 0.00107016 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84247 | 0.84247 | 0.84247 | 0.0 | 72.16 Neigh | 0.1922 | 0.1922 | 0.1922 | 0.0 | 16.46 Comm | 0.042819 | 0.042819 | 0.042819 | 0.0 | 3.67 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.05 Other | | 0.08922 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 180 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500740 -1997.9509 -1997.9509 8541.5823 -1828.9248 2099.5566 25354.115 -1997.9509 0 500800 -1998.0562 -1998.0562 437.58251 -52.30696 1192.5901 172.4644 -1998.0562 0 500900 -1998.0595 -1998.0595 67.477824 114.96805 247.94913 -160.48371 -1998.0595 0 501000 -1998.0596 -1998.0596 -82.909566 10.590287 -79.243983 -180.075 -1998.0596 0 501100 -1998.0596 -1998.0596 -21.942537 -2.1077366 -12.414232 -51.305642 -1998.0596 0 501200 -1998.0596 -1998.0596 -0.37073862 -1.8870723 2.7813453 -2.0064889 -1998.0596 0 501300 -1998.0596 -1998.0596 1.2092101 0.083145843 1.62788 1.9166044 -1998.0596 0 501400 -1998.0596 -1998.0596 -0.33507195 -1.545784 -0.79827047 1.3388386 -1998.0596 0 501500 -1998.0596 -1998.0596 -0.0024889498 -0.011199143 0.028772628 -0.025040335 -1998.0596 0 501600 -1998.0596 -1998.0596 0.0002437963 -0.0026139891 -0.00022594095 0.003571319 -1998.0596 0 501700 -1998.0596 -1998.0596 0.00013137061 0.00048359293 0.00088652976 -0.00097601085 -1998.0596 0 501800 -1998.0596 -1998.0596 -4.3501831e-07 -2.8350128e-05 1.8451534e-05 8.5935383e-06 -1998.0596 0 501900 -1998.0596 -1998.0596 1.5466551e-07 5.3966711e-07 -4.9665162e-07 4.2098104e-07 -1998.0596 0 501962 -1998.0596 -1998.0596 8.4600245e-08 7.7091479e-08 2.4918318e-07 -7.2473927e-08 -1998.0596 0 Loop time of 2.35389 on 1 procs for 1222 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.9509298 -1998.0596255 -1998.0596255 Force two-norm initial, final = 19.3598 2.16723e-10 Force max component initial, final = 18.2409 1.79336e-10 Final line search alpha, max atom move = 1 1.79336e-10 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8012 | 1.8012 | 1.8012 | 0.0 | 76.52 Neigh | 0.25272 | 0.25272 | 0.25272 | 0.0 | 10.74 Comm | 0.082294 | 0.082294 | 0.082294 | 0.0 | 3.50 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0013361 | 0.0013361 | 0.0013361 | 0.0 | 0.06 Other | | 0.216 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 217 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501962 -1996.8128 -1996.8128 8685.4208 -2280.6108 2196.4714 26140.402 -1996.8128 0 502000 -1996.9218 -1996.9218 -307.31059 -258.82344 -512.90056 -150.20779 -1996.9218 0 502100 -1996.9259 -1996.9259 1833.3204 2932.6003 2094.3467 473.01412 -1996.9259 0 502200 -1996.9261 -1996.9261 -16.404415 -20.394204 -23.36131 -5.4577302 -1996.9261 0 502300 -1996.9261 -1996.9261 -0.44495288 -0.36052817 1.4884448 -2.4627753 -1996.9261 0 502400 -1996.9261 -1996.9261 -1.9351336 -0.88534486 2.0996184 -7.0196744 -1996.9261 0 502500 -1996.9261 -1996.9261 0.34368926 0.13996801 0.066254867 0.82484489 -1996.9261 0 502600 -1996.9261 -1996.9261 -0.099700864 -0.24106656 -0.15835608 0.10032004 -1996.9261 0 502700 -1996.9261 -1996.9261 -0.0058726631 -0.027877501 0.0064415438 0.0038179675 -1996.9261 0 502800 -1996.9261 -1996.9261 1.5305164e-05 1.7141178e-05 5.979455e-05 -3.1020235e-05 -1996.9261 0 502900 -1996.9261 -1996.9261 3.8726158e-07 -5.9157008e-07 -5.6081608e-07 2.3141709e-06 -1996.9261 0 503000 -1996.9261 -1996.9261 -9.3767013e-08 -7.4550548e-08 -1.1640728e-07 -9.0343213e-08 -1996.9261 0 503046 -1996.9261 -1996.9261 -3.3848013e-08 -2.1125622e-08 -7.2594753e-08 -7.823664e-09 -1996.9261 0 Loop time of 2.18579 on 1 procs for 1084 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 = -1996.81275933 -1996.92613442 -1996.92613442 Force two-norm initial, final = 19.9738 7.64601e-11 Force max component initial, final = 18.8144 5.2269e-11 Final line search alpha, max atom move = 1 5.2269e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6283 | 1.6283 | 1.6283 | 0.0 | 74.49 Neigh | 0.27361 | 0.27361 | 0.27361 | 0.0 | 12.52 Comm | 0.09193 | 0.09193 | 0.09193 | 0.0 | 4.21 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.05 Other | | 0.1906 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 191 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503046 -1995.7685 -1995.7685 8272.5687 -2221.352 1993.9635 25045.094 -1995.7685 0 503100 -1995.8671 -1995.8671 -337.06206 -202.63251 -810.15441 1.6007327 -1995.8671 0 503200 -1995.87 -1995.87 45.725159 145.05496 39.605627 -47.485114 -1995.87 0 503300 -1995.87 -1995.87 -19.652146 -53.97073 16.04317 -21.028879 -1995.87 0 503400 -1995.87 -1995.87 -6.9758947 -4.18241 5.7904129 -22.535687 -1995.87 0 503500 -1995.87 -1995.87 -0.18097763 -0.28745887 -0.47034537 0.21487135 -1995.87 0 503600 -1995.87 -1995.87 0.013017666 0.035521661 -0.023771513 0.027302849 -1995.87 0 503700 -1995.87 -1995.87 -0.0077553449 -0.0045682308 0.014285487 -0.032983291 -1995.87 0 503800 -1995.87 -1995.87 -9.0770996e-07 -9.1306282e-05 7.5675659e-05 1.2907493e-05 -1995.87 0 503872 -1995.87 -1995.87 1.1427726e-08 -3.2430226e-08 3.1765462e-09 6.353686e-08 -1995.87 0 Loop time of 2.40077 on 1 procs for 826 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 = -1995.76847714 -1995.8700025 -1995.8700025 Force two-norm initial, final = 19.1011 6.14691e-11 Force max component initial, final = 18.0339 4.57485e-11 Final line search alpha, max atom move = 1 4.57485e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7402 | 1.7402 | 1.7402 | 0.0 | 72.48 Neigh | 0.36398 | 0.36398 | 0.36398 | 0.0 | 15.16 Comm | 0.093025 | 0.093025 | 0.093025 | 0.0 | 3.87 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.04 Other | | 0.2024 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 203 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503872 -1994.8599 -1994.8599 7207.49 -2209.0666 1745.7655 22085.771 -1994.8599 0 503900 -1994.934 -1994.934 826.29609 1195.5403 632.56328 650.78474 -1994.934 0 504000 -1994.9399 -1994.9399 31.591319 46.395405 -31.93863 80.317181 -1994.9399 0 504100 -1994.9399 -1994.9399 3.2012898 3.4397653 2.7280573 3.4360467 -1994.9399 0 504200 -1994.9399 -1994.9399 -20.020601 -36.288675 -39.322058 15.548931 -1994.9399 0 504300 -1994.9399 -1994.9399 1.7555775 0.4353496 1.6050892 3.2262936 -1994.9399 0 504400 -1994.9399 -1994.9399 0.34150798 0.24907859 0.89438326 -0.11893791 -1994.9399 0 504500 -1994.9399 -1994.9399 0.28954343 0.64053586 0.09703779 0.13105664 -1994.9399 0 504600 -1994.9399 -1994.9399 0.49218426 0.95127275 0.041615463 0.48366457 -1994.9399 0 504700 -1994.9399 -1994.9399 0.1129404 0.00063323887 0.54451767 -0.2063297 -1994.9399 0 504764 -1994.9399 -1994.9399 0.63126599 0.52804041 1.0027546 0.36300295 -1994.9399 0 Loop time of 2.12818 on 1 procs for 892 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 = -1994.85987403 -1994.93992152 -1994.93992152 Force two-norm initial, final = 16.8646 0.000901632 Force max component initial, final = 15.9099 0.000722597 Final line search alpha, max atom move = 1 0.000722597 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4901 | 1.4901 | 1.4901 | 0.0 | 70.02 Neigh | 0.34617 | 0.34617 | 0.34617 | 0.0 | 16.27 Comm | 0.08839 | 0.08839 | 0.08839 | 0.0 | 4.15 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.05 Other | | 0.2021 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 207 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504764 -1994.0999 -1994.0999 6125.7396 -1858.9637 1470.4616 18765.721 -1994.0999 0 504800 -1994.1552 -1994.1552 -3434.2863 -2232.0458 -3735.4402 -4335.373 -1994.1552 0 504900 -1994.1577 -1994.1577 3.8772142 2.7759875 -75.37103 84.226685 -1994.1577 0 505000 -1994.1578 -1994.1578 21.504257 72.729737 36.070224 -44.287189 -1994.1578 0 505100 -1994.1578 -1994.1578 -9.2710415 -1.3032952 -14.376632 -12.133198 -1994.1578 0 505200 -1994.1578 -1994.1578 0.22099768 -0.40756854 0.19079735 0.87976423 -1994.1578 0 505300 -1994.1578 -1994.1578 -0.0074781876 -0.0079677942 -0.014822029 0.00035526002 -1994.1578 0 505400 -1994.1578 -1994.1578 -0.0016991912 0.0052469577 -0.0021835297 -0.0081610017 -1994.1578 0 505500 -1994.1578 -1994.1578 0.00017363347 0.00017734805 0.00019854761 0.00014500475 -1994.1578 0 505600 -1994.1578 -1994.1578 -1.2971756e-07 -3.0619919e-07 -1.4791596e-07 6.4962465e-08 -1994.1578 0 505625 -1994.1578 -1994.1578 -5.3029601e-08 5.1106399e-08 1.6719636e-07 -3.7739156e-07 -1994.1578 0 Loop time of 2.07463 on 1 procs for 861 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 = -1994.09994827 -1994.15778604 -1994.15778604 Force two-norm initial, final = 14.3155 3.10223e-10 Force max component initial, final = 13.5234 2.71962e-10 Final line search alpha, max atom move = 1 2.71962e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5171 | 1.5171 | 1.5171 | 0.0 | 73.13 Neigh | 0.24748 | 0.24748 | 0.24748 | 0.0 | 11.93 Comm | 0.097972 | 0.097972 | 0.097972 | 0.0 | 4.72 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.05 Other | | 0.2107 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 168 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505625 -1993.4944 -1993.4944 4940.0989 -1599.7075 1160.8409 15259.163 -1993.4944 0 505700 -1993.5319 -1993.5319 -74.143604 -126.45152 83.823199 -179.8025 -1993.5319 0 505800 -1993.5322 -1993.5322 39.786193 32.751707 7.5005345 79.106338 -1993.5322 0 505900 -1993.5322 -1993.5322 -11.874206 0.76147598 -36.281442 -0.10265077 -1993.5322 0 506000 -1993.5322 -1993.5322 0.35471983 2.2093348 -3.1504171 2.0052418 -1993.5322 0 506100 -1993.5322 -1993.5322 -0.021265196 0.01342107 0.034042902 -0.11125956 -1993.5322 0 506200 -1993.5322 -1993.5322 0.0026188157 0.0044342834 0.0031944948 0.00022766887 -1993.5322 0 506300 -1993.5322 -1993.5322 -2.3981571e-05 -0.00010605783 1.3897635e-05 2.0215477e-05 -1993.5322 0 506400 -1993.5322 -1993.5322 9.7639371e-08 1.0055955e-07 4.260524e-08 1.4975332e-07 -1993.5322 0 506465 -1993.5322 -1993.5322 -2.8813791e-07 -7.7955524e-08 -2.847857e-07 -5.0167251e-07 -1993.5322 0 Loop time of 1.98213 on 1 procs for 840 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 = -1993.49442359 -1993.53224954 -1993.53224954 Force two-norm initial, final = 11.6259 4.25408e-10 Force max component initial, final = 11.0002 3.61647e-10 Final line search alpha, max atom move = 1 3.61647e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4451 | 1.4451 | 1.4451 | 0.0 | 72.90 Neigh | 0.26791 | 0.26791 | 0.26791 | 0.0 | 13.52 Comm | 0.08056 | 0.08056 | 0.08056 | 0.0 | 4.06 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.05 Other | | 0.1874 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 176 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506465 -1993.0431 -1993.0431 3561.9556 -1339.1265 829.46097 11195.532 -1993.0431 0 506500 -1993.0631 -1993.0631 -856.85376 181.8128 -1300.4715 -1451.9026 -1993.0631 0 506600 -1993.0642 -1993.0642 -71.72173 -3.5647462 -127.96933 -83.631117 -1993.0642 0 506700 -1993.0642 -1993.0642 -13.242373 -32.008564 -6.2574544 -1.4611013 -1993.0642 0 506800 -1993.0642 -1993.0642 -17.605279 -21.925254 -15.202468 -15.688115 -1993.0642 0 506900 -1993.0642 -1993.0642 -0.12960409 0.07287591 -0.13633863 -0.32534957 -1993.0642 0 507000 -1993.0642 -1993.0642 -0.45112641 -1.4185822 -0.76886637 0.83406928 -1993.0642 0 507100 -1993.0642 -1993.0642 -0.15560382 -0.25200123 -0.25525131 0.040441083 -1993.0642 0 507197 -1993.0642 -1993.0642 0.013149755 0.014270958 0.01385096 0.011327347 -1993.0642 0 Loop time of 2.1157 on 1 procs for 732 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 = -1993.04308038 -1993.06423717 -1993.06423717 Force two-norm initial, final = 8.55067 2.49704e-05 Force max component initial, final = 8.07299 1.0293e-05 Final line search alpha, max atom move = 1 1.0293e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5788 | 1.5788 | 1.5788 | 0.0 | 74.62 Neigh | 0.28301 | 0.28301 | 0.28301 | 0.0 | 13.38 Comm | 0.056507 | 0.056507 | 0.056507 | 0.0 | 2.67 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.020815 | 0.020815 | 0.020815 | 0.0 | 0.98 Other | | 0.1764 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 174 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507197 -1992.7434 -1992.7434 2383.3786 -939.47465 584.60233 7505.0082 -1992.7434 0 507200 -1992.7451 -1992.7451 2924.1476 882.13472 -8.0401013 7898.3483 -1992.7451 0 507300 -1992.7528 -1992.7528 -258.76793 -114.37904 -257.56956 -404.3552 -1992.7528 0 507400 -1992.7529 -1992.7529 -1.0277433 8.4169428 0.11168909 -11.611862 -1992.7529 0 507500 -1992.7529 -1992.7529 1.8588596 1.3660867 2.3354023 1.8750896 -1992.7529 0 507600 -1992.7529 -1992.7529 -0.31084238 -0.35214093 -0.41523777 -0.16514843 -1992.7529 0 507700 -1992.7529 -1992.7529 -0.0051078122 0.0041791995 -0.025622697 0.0061200604 -1992.7529 0 507800 -1992.7529 -1992.7529 2.3166345e-05 2.3728693e-05 2.1516326e-05 2.4254014e-05 -1992.7529 0 507900 -1992.7529 -1992.7529 -2.7511433e-08 -6.5572603e-08 1.126964e-07 -1.296581e-07 -1992.7529 0 507933 -1992.7529 -1992.7529 7.371658e-07 1.8263806e-06 1.2541408e-06 -8.6902399e-07 -1992.7529 0 Loop time of 1.41394 on 1 procs for 736 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 = -1992.74342997 -1992.75291047 -1992.75291047 Force two-norm initial, final = 5.73012 1.71941e-09 Force max component initial, final = 5.41292 1.31747e-09 Final line search alpha, max atom move = 1 1.31747e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0981 | 1.0981 | 1.0981 | 0.0 | 77.66 Neigh | 0.13311 | 0.13311 | 0.13311 | 0.0 | 9.41 Comm | 0.044511 | 0.044511 | 0.044511 | 0.0 | 3.15 Output | 0.0085392 | 0.0085392 | 0.0085392 | 0.0 | 0.60 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.05 Other | | 0.129 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 130 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507933 -1992.5938 -1992.5938 1235.4049 -329.06075 281.7574 3753.5181 -1992.5938 0 508000 -1992.5962 -1992.5962 5.8646779 -116.06334 26.367875 107.2895 -1992.5962 0 508100 -1992.5962 -1992.5962 4.3742331 -2.5522532 11.942801 3.7321515 -1992.5962 0 508200 -1992.5962 -1992.5962 0.63310066 1.259475 5.8706699 -5.230843 -1992.5962 0 508300 -1992.5962 -1992.5962 0.15084554 0.15810235 0.19139604 0.10303822 -1992.5962 0 508400 -1992.5962 -1992.5962 0.018582611 0.018232621 0.027161381 0.010353832 -1992.5962 0 508500 -1992.5962 -1992.5962 2.3560483e-05 -0.00010602365 -0.00012975875 0.00030646385 -1992.5962 0 508600 -1992.5962 -1992.5962 4.2143198e-07 4.4649375e-06 -4.2757596e-06 1.075118e-06 -1992.5962 0 508635 -1992.5962 -1992.5962 9.8976203e-08 -1.3742885e-07 3.9745816e-07 3.68993e-08 -1992.5962 0 Loop time of 1.25783 on 1 procs for 702 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 = -1992.59379881 -1992.59622335 -1992.59622335 Force two-norm initial, final = 2.85546 3.27353e-10 Force max component initial, final = 2.70758 2.86724e-10 Final line search alpha, max atom move = 1 2.86724e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0079 | 1.0079 | 1.0079 | 0.0 | 80.13 Neigh | 0.082848 | 0.082848 | 0.082848 | 0.0 | 6.59 Comm | 0.042179 | 0.042179 | 0.042179 | 0.0 | 3.35 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.06 Other | | 0.124 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 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 : 508635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508635 -1992.5928 -1992.5928 8.1674923 -39.117755 35.670468 27.949764 -1992.5928 0 508692 -1992.5928 -1992.5928 0.23266715 0.11541607 0.33266123 0.24992415 -1992.5928 0 Loop time of 0.0917258 on 1 procs for 57 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 = -1992.59276315 -1992.59276445 -1992.59276445 Force two-norm initial, final = 0.0487018 0.000414663 Force max component initial, final = 0.0282195 0.000239981 Final line search alpha, max atom move = 1 0.000239981 Iterations, force evaluations = 57 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072119 | 0.072119 | 0.072119 | 0.0 | 78.62 Neigh | 0.0071878 | 0.0071878 | 0.0071878 | 0.0 | 7.84 Comm | 0.0035222 | 0.0035222 | 0.0035222 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.05 Other | | 0.008852 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 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 : 508692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508692 -1992.741 -1992.741 -1055.6939 490.0074 -250.91432 -3406.1747 -1992.741 0 508700 -1992.7424 -1992.7424 -99.212132 -149.81537 69.300301 -217.12133 -1992.7424 0 508800 -1992.7431 -1992.7431 12.171861 -7.9829144 23.914786 20.583711 -1992.7431 0 508900 -1992.7431 -1992.7431 0.56590807 -2.5450267 5.6231774 -1.3804265 -1992.7431 0 509000 -1992.7431 -1992.7431 -0.60085 -0.17875316 0.015970791 -1.6397676 -1992.7431 0 509100 -1992.7431 -1992.7431 -0.03960643 0.03424266 0.08655111 -0.23961306 -1992.7431 0 509200 -1992.7431 -1992.7431 -0.0046399024 -0.044916844 -0.084068676 0.11506581 -1992.7431 0 509300 -1992.7431 -1992.7431 -0.01816898 0.00046772885 -0.0048209525 -0.050153715 -1992.7431 0 509400 -1992.7431 -1992.7431 0.0026189761 -0.030220095 0.11232022 -0.0742432 -1992.7431 0 509500 -1992.7431 -1992.7431 6.1101239e-05 0.00016742636 -0.00042289497 0.00043877233 -1992.7431 0 509568 -1992.7431 -1992.7431 1.7558798e-06 -6.5455162e-07 6.1240289e-07 5.3097881e-06 -1992.7431 0 Loop time of 1.54454 on 1 procs for 876 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.7410119 -1992.74310231 -1992.74310231 Force two-norm initial, final = 2.6079 3.96204e-09 Force max component initial, final = 2.45721 3.83048e-09 Final line search alpha, max atom move = 1 3.83048e-09 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2379 | 1.2379 | 1.2379 | 0.0 | 80.15 Neigh | 0.11328 | 0.11328 | 0.11328 | 0.0 | 7.33 Comm | 0.053934 | 0.053934 | 0.053934 | 0.0 | 3.49 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.06 Other | | 0.1383 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 99 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 : 509568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509568 -1993.0387 -1993.0387 -2179.1246 827.53225 -503.86969 -6861.0364 -1993.0387 0 509600 -1993.0466 -1993.0466 60.444379 -36.984279 186.23362 32.083795 -1993.0466 0 509700 -1993.0472 -1993.0472 12.672868 15.54912 10.925399 11.544087 -1993.0472 0 509800 -1993.0473 -1993.0473 -6.642629 -10.647842 -5.6979162 -3.5821284 -1993.0473 0 509900 -1993.0473 -1993.0473 0.93665316 0.19799496 1.2265875 1.385377 -1993.0473 0 510000 -1993.0473 -1993.0473 -0.10956973 -0.051674743 -0.31669552 0.039661061 -1993.0473 0 510100 -1993.0473 -1993.0473 0.0048073443 0.043019724 0.069210848 -0.097808539 -1993.0473 0 510200 -1993.0473 -1993.0473 0.0001414049 0.00027038532 -0.00027379192 0.00042762129 -1993.0473 0 510300 -1993.0473 -1993.0473 -2.566915e-07 7.9268065e-06 8.2871291e-06 -1.698401e-05 -1993.0473 0 510388 -1993.0473 -1993.0473 1.9039393e-10 -1.7671067e-08 -2.4923894e-09 2.0734638e-08 -1993.0473 0 Loop time of 2.13523 on 1 procs for 820 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 = -1993.03865682 -1993.0472522 -1993.0472522 Force two-norm initial, final = 5.23668 4.04937e-11 Force max component initial, final = 4.94921 1.4957e-11 Final line search alpha, max atom move = 1 1.4957e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6693 | 1.6693 | 1.6693 | 0.0 | 78.18 Neigh | 0.17415 | 0.17415 | 0.17415 | 0.0 | 8.16 Comm | 0.070486 | 0.070486 | 0.070486 | 0.0 | 3.30 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.05 Other | | 0.2201 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62482 ave 62482 max 62482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62482 Ave neighs/atom = 538.638 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 : 510388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510388 -1993.4878 -1993.4878 -3342.1026 1083.7371 -830.06708 -10279.978 -1993.4878 0 510400 -1993.5034 -1993.5034 420.94572 -182.27374 190.91023 1254.2007 -1993.5034 0 510500 -1993.5071 -1993.5071 58.761913 227.0724 -194.30918 143.52252 -1993.5071 0 510600 -1993.5072 -1993.5072 -19.250793 -7.5669904 -4.0426241 -46.142766 -1993.5072 0 510700 -1993.5072 -1993.5072 0.6794786 -0.55920642 1.1672862 1.430356 -1993.5072 0 510800 -1993.5072 -1993.5072 -1.0376245 -0.8394145 -1.3318412 -0.9416177 -1993.5072 0 510900 -1993.5072 -1993.5072 -0.042495299 -0.004762348 -0.12254437 -0.00017917533 -1993.5072 0 511000 -1993.5072 -1993.5072 0.080026177 0.081366737 0.052875923 0.10583587 -1993.5072 0 511100 -1993.5072 -1993.5072 0.005642683 0.05288671 -0.020482639 -0.015476022 -1993.5072 0 511154 -1993.5072 -1993.5072 -0.00056592448 5.2372644e-05 -0.0011274753 -0.00062267075 -1993.5072 0 Loop time of 2.02918 on 1 procs for 766 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 = -1993.48778455 -1993.50724435 -1993.50724435 Force two-norm initial, final = 7.83383 1.33464e-06 Force max component initial, final = 7.41445 8.13039e-07 Final line search alpha, max atom move = 1 8.13039e-07 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.484 | 1.484 | 1.484 | 0.0 | 73.13 Neigh | 0.31126 | 0.31126 | 0.31126 | 0.0 | 15.34 Comm | 0.057044 | 0.057044 | 0.057044 | 0.0 | 2.81 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.04 Other | | 0.1757 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 184 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511154 -1994.0908 -1994.0908 -4314.9167 1393.2437 -982.69624 -13355.298 -1994.0908 0 511200 -1994.1231 -1994.1231 -35.691934 -443.2684 698.18629 -361.99369 -1994.1231 0 511300 -1994.1248 -1994.1248 15.609415 9.8637607 9.5212999 27.443184 -1994.1248 0 511400 -1994.1249 -1994.1249 7.7497171 1.6069525 7.7950996 13.847099 -1994.1249 0 511500 -1994.1249 -1994.1249 -1.0839422 4.0855558 -10.406065 3.0686829 -1994.1249 0 511600 -1994.1249 -1994.1249 -0.085942437 -0.21679642 -0.081313696 0.040282803 -1994.1249 0 511700 -1994.1249 -1994.1249 -0.0013101546 -0.0019539203 -0.00040993435 -0.001566609 -1994.1249 0 511800 -1994.1249 -1994.1249 -1.0984153e-06 -1.445845e-06 -2.2697402e-07 -1.6224269e-06 -1994.1249 0 511815 -1994.1249 -1994.1249 3.4556916e-07 6.1570679e-07 3.047226e-07 1.1627807e-07 -1994.1249 0 Loop time of 1.15747 on 1 procs for 661 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 = -1994.09081404 -1994.12487387 -1994.12487387 Force two-norm initial, final = 10.1818 6.12086e-10 Force max component initial, final = 9.63051 4.43848e-10 Final line search alpha, max atom move = 1 4.43848e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82723 | 0.82723 | 0.82723 | 0.0 | 71.47 Neigh | 0.18135 | 0.18135 | 0.18135 | 0.0 | 15.67 Comm | 0.046331 | 0.046331 | 0.046331 | 0.0 | 4.00 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.06 Other | | 0.1017 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 176 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511815 -1994.8479 -1994.8479 -5348.3413 1576.7396 -1271.4877 -16350.276 -1994.8479 0 511900 -1994.8981 -1994.8981 227.11902 10.430628 293.18074 377.7457 -1994.8981 0 512000 -1994.8998 -1994.8998 -1.7310399 -22.391783 15.951146 1.2475178 -1994.8998 0 512100 -1994.8998 -1994.8998 0.84727115 -31.034911 24.041575 9.5351495 -1994.8998 0 512200 -1994.8998 -1994.8998 2.8820078 -0.24068048 2.215437 6.6712667 -1994.8998 0 512300 -1994.8998 -1994.8998 -0.020840805 0.018921876 0.035170888 -0.11661518 -1994.8998 0 512400 -1994.8998 -1994.8998 0.18297489 0.27301993 0.23163595 0.044268792 -1994.8998 0 512500 -1994.8998 -1994.8998 -0.022507937 -0.032619628 -0.030985286 -0.0039188971 -1994.8998 0 512600 -1994.8998 -1994.8998 9.4114342e-05 0.00015301205 0.00012685103 2.4799453e-06 -1994.8998 0 512700 -1994.8998 -1994.8998 9.7900596e-08 9.662105e-08 -9.6246363e-08 2.933271e-07 -1994.8998 0 512800 -1994.8998 -1994.8998 9.7444759e-09 1.9998636e-08 2.5855353e-08 -1.6620561e-08 -1994.8998 0 512807 -1994.8998 -1994.8998 -1.3341643e-08 -3.9608132e-08 -5.6591165e-08 5.6174366e-08 -1994.8998 0 Loop time of 1.74197 on 1 procs for 992 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 = -1994.84789308 -1994.89978332 -1994.89978332 Force two-norm initial, final = 12.4628 6.65721e-11 Force max component initial, final = 11.7869 4.07844e-11 Final line search alpha, max atom move = 1 4.07844e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.329 | 1.329 | 1.329 | 0.0 | 76.29 Neigh | 0.17919 | 0.17919 | 0.17919 | 0.0 | 10.29 Comm | 0.075268 | 0.075268 | 0.075268 | 0.0 | 4.32 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.06 Other | | 0.1573 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 160 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512807 -1995.7517 -1995.7517 -6191.6782 1812.8107 -1461.8316 -18926.014 -1995.7517 0 512900 -1995.8214 -1995.8214 -502.55005 -714.5634 -1060.7557 267.66893 -1995.8214 0 513000 -1995.8228 -1995.8228 -27.399362 -96.641553 20.519631 -6.0761647 -1995.8228 0 513100 -1995.8229 -1995.8229 54.299048 48.931072 91.339863 22.626208 -1995.8229 0 513200 -1995.8229 -1995.8229 -10.436264 -5.7704234 -10.729683 -14.808686 -1995.8229 0 513300 -1995.8229 -1995.8229 -2.0973273 -2.409127 -1.8883083 -1.9945468 -1995.8229 0 513400 -1995.8229 -1995.8229 -3.3530993 -4.2130958 -5.0093442 -0.83685788 -1995.8229 0 513500 -1995.8229 -1995.8229 -0.30273564 -0.66370729 -0.24162366 -0.0028759562 -1995.8229 0 513600 -1995.8229 -1995.8229 0.020873372 0.030170921 0.0062257811 0.026223415 -1995.8229 0 513700 -1995.8229 -1995.8229 0.019140369 0.014557101 0.04652932 -0.0036653145 -1995.8229 0 513705 -1995.8229 -1995.8229 -0.030770024 -0.035037439 -0.021841375 -0.035431259 -1995.8229 0 Loop time of 1.96858 on 1 procs for 898 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.75165141 -1995.82287182 -1995.82287182 Force two-norm initial, final = 14.4336 4.07942e-05 Force max component initial, final = 13.6392 2.55345e-05 Final line search alpha, max atom move = 1 2.55345e-05 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3677 | 1.3677 | 1.3677 | 0.0 | 69.48 Neigh | 0.31227 | 0.31227 | 0.31227 | 0.0 | 15.86 Comm | 0.11065 | 0.11065 | 0.11065 | 0.0 | 5.62 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.05 Other | | 0.1767 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 252 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513705 -1996.7828 -1996.7828 -6881.7428 1884.703 -1571.0017 -20958.93 -1996.7828 0 513800 -1996.871 -1996.871 450.16988 -35.244107 1861.715 -475.96127 -1996.871 0 513900 -1996.8722 -1996.8722 14.357626 -21.913101 35.732679 29.253299 -1996.8722 0 514000 -1996.8723 -1996.8723 21.709298 -7.3478258 41.931917 30.543803 -1996.8723 0 514100 -1996.8723 -1996.8723 1.9700752 0.35296208 4.8228139 0.73444962 -1996.8723 0 514200 -1996.8723 -1996.8723 0.40829198 0.61818895 0.10793026 0.49875672 -1996.8723 0 514300 -1996.8723 -1996.8723 0.68526224 1.3804203 0.49399799 0.18136846 -1996.8723 0 514400 -1996.8723 -1996.8723 0.15160956 0.084618658 0.34189066 0.028319363 -1996.8723 0 514500 -1996.8723 -1996.8723 0.012119237 -0.015984668 0.22138905 -0.16904667 -1996.8723 0 514600 -1996.8723 -1996.8723 0.0089320425 0.022449803 -0.019947385 0.024293709 -1996.8723 0 514700 -1996.8723 -1996.8723 -0.00047372942 0.00059634002 -0.0011982043 -0.00081932395 -1996.8723 0 514800 -1996.8723 -1996.8723 5.3950039e-05 3.6190816e-05 6.350305e-05 6.2156251e-05 -1996.8723 0 514852 -1996.8723 -1996.8723 -4.2612558e-07 -8.1879997e-07 -1.9841094e-07 -2.6116584e-07 -1996.8723 0 Loop time of 2.52577 on 1 procs for 1147 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 = -1996.78282122 -1996.87225814 -1996.87225814 Force two-norm initial, final = 15.9823 6.41505e-10 Force max component initial, final = 15.0985 5.89544e-10 Final line search alpha, max atom move = 1 5.89544e-10 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9613 | 1.9613 | 1.9613 | 0.0 | 77.65 Neigh | 0.25956 | 0.25956 | 0.25956 | 0.0 | 10.28 Comm | 0.1197 | 0.1197 | 0.1197 | 0.0 | 4.74 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0012236 | 0.0012236 | 0.0012236 | 0.0 | 0.05 Other | | 0.1837 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 Neighbor list builds = 190 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 : 514852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514852 -1997.9019 -1997.9019 -7270.5334 1837.8893 -1739.5751 -21909.914 -1997.9019 0 514900 -1997.9982 -1997.9982 -1638.8692 -2178.2623 70.500046 -2808.8454 -1997.9982 0 515000 -1998.0019 -1998.0019 -198.39012 -330.08419 64.929255 -330.01542 -1998.0019 0 515100 -1998.0019 -1998.0019 -16.194085 -50.222239 28.150058 -26.510075 -1998.0019 0 515200 -1998.0019 -1998.0019 15.237588 16.002998 35.874899 -6.1651337 -1998.0019 0 515300 -1998.002 -1998.002 1.8448198 0.0115968 4.8020707 0.72079177 -1998.002 0 515400 -1998.002 -1998.002 0.12170614 -0.3276345 0.11798057 0.57477235 -1998.002 0 515500 -1998.002 -1998.002 -0.0055886863 -0.019091709 -0.013835419 0.01616107 -1998.002 0 515600 -1998.002 -1998.002 8.2263277e-05 0.001764785 -0.00035943693 -0.0011585582 -1998.002 0 515700 -1998.002 -1998.002 2.4963287e-06 -1.5143726e-05 2.4429986e-05 -1.7972744e-06 -1998.002 0 515800 -1998.002 -1998.002 -1.3628978e-07 -1.2538489e-07 -1.2466524e-07 -1.5881922e-07 -1998.002 0 515843 -1998.002 -1998.002 3.6510389e-08 6.5799176e-08 5.8256032e-08 -1.4524041e-08 -1998.002 0 Loop time of 2.22873 on 1 procs for 991 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 = -1997.90188095 -1998.00195192 -1998.00195192 Force two-norm initial, final = 16.7233 8.62159e-11 Force max component initial, final = 15.7768 4.73542e-11 Final line search alpha, max atom move = 1 4.73542e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5922 | 1.5922 | 1.5922 | 0.0 | 71.44 Neigh | 0.32791 | 0.32791 | 0.32791 | 0.0 | 14.71 Comm | 0.10159 | 0.10159 | 0.10159 | 0.0 | 4.56 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.05 Other | | 0.2056 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 270 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515843 -1999.0293 -1999.0293 -7209.5359 1610.348 -1780.871 -21458.085 -1999.0293 0 515900 -1999.1231 -1999.1231 179.8758 610.45394 -96.347859 25.521308 -1999.1231 0 516000 -1999.1263 -1999.1263 73.793606 -125.42727 328.86755 17.940546 -1999.1263 0 516100 -1999.1264 -1999.1264 -2.1987071 15.908585 -16.286995 -6.2177105 -1999.1264 0 516200 -1999.1264 -1999.1264 3.0736269 5.9883237 3.7408462 -0.50828925 -1999.1264 0 516300 -1999.1264 -1999.1264 1.1321112 0.55412177 1.7275451 1.1146668 -1999.1264 0 516400 -1999.1264 -1999.1264 0.73371645 1.2877391 0.83960406 0.073806196 -1999.1264 0 516500 -1999.1264 -1999.1264 0.29624761 0.31093102 0.45552066 0.12229115 -1999.1264 0 516600 -1999.1264 -1999.1264 0.0036486745 -0.015863907 0.093661402 -0.066851471 -1999.1264 0 516700 -1999.1264 -1999.1264 -0.0059670948 -0.0031779953 -0.050788771 0.036065481 -1999.1264 0 516729 -1999.1264 -1999.1264 -0.066031211 -0.057762024 -0.056565124 -0.083766485 -1999.1264 0 Loop time of 1.6647 on 1 procs for 886 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.02926641 -1999.12641571 -1999.12641571 Force two-norm initial, final = 16.3814 0.000119578 Force max component initial, final = 15.4447 6.02958e-05 Final line search alpha, max atom move = 1 6.02958e-05 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2348 | 1.2348 | 1.2348 | 0.0 | 74.18 Neigh | 0.22425 | 0.22425 | 0.22425 | 0.0 | 13.47 Comm | 0.059007 | 0.059007 | 0.059007 | 0.0 | 3.54 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.05 Other | | 0.1455 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 198 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 : 516729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516729 -2000.0358 -2000.0358 -6311.6581 1251.0551 -1521.3915 -18664.638 -2000.0358 0 516800 -2000.1074 -2000.1074 -779.62923 -808.981 -51.834863 -1478.0718 -2000.1074 0 516900 -2000.1095 -2000.1095 0.88607985 6.3944574 -36.965009 33.228791 -2000.1095 0 517000 -2000.1095 -2000.1095 5.1695629 6.8652377 4.4240681 4.2193827 -2000.1095 0 517100 -2000.1095 -2000.1095 -8.8288221 -17.135601 -9.8254433 0.47457787 -2000.1095 0 517200 -2000.1095 -2000.1095 0.65355357 0.57834647 0.4707042 0.91161006 -2000.1095 0 517300 -2000.1095 -2000.1095 -0.037366981 -0.07579293 -0.075906876 0.039598862 -2000.1095 0 517400 -2000.1095 -2000.1095 0.022808522 0.0010265553 0.058040821 0.0093581887 -2000.1095 0 517500 -2000.1095 -2000.1095 0.00041290724 0.00057319997 0.00015525898 0.00051026275 -2000.1095 0 517600 -2000.1095 -2000.1095 2.4888852e-06 4.7432089e-05 -3.8287934e-05 -1.6774997e-06 -2000.1095 0 517617 -2000.1095 -2000.1095 -2.6487116e-06 -1.903499e-06 -3.2516372e-06 -2.7909987e-06 -2000.1095 0 Loop time of 2.48204 on 1 procs for 888 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 = -2000.03582535 -2000.10951823 -2000.10951823 Force two-norm initial, final = 14.2489 3.88176e-09 Force max component initial, final = 13.4285 2.33875e-09 Final line search alpha, max atom move = 1 2.33875e-09 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.61 | 1.61 | 1.61 | 0.0 | 64.87 Neigh | 0.48877 | 0.48877 | 0.48877 | 0.0 | 19.69 Comm | 0.087578 | 0.087578 | 0.087578 | 0.0 | 3.53 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.016653 | 0.016653 | 0.016653 | 0.0 | 0.67 Other | | 0.2788 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 209 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517617 -2000.7444 -2000.7444 -4366.2534 702.96887 -1005.5815 -12796.148 -2000.7444 0 517700 -2000.7782 -2000.7782 45.421912 206.95791 -312.74764 242.05546 -2000.7782 0 517800 -2000.7785 -2000.7785 93.732173 30.518309 176.54092 74.137295 -2000.7785 0 517900 -2000.7785 -2000.7785 -0.21131249 -2.1959252 -0.14459299 1.7065807 -2000.7785 0 518000 -2000.7785 -2000.7785 -1.3953953 0.77607174 -2.1745479 -2.7877096 -2000.7785 0 518100 -2000.7785 -2000.7785 -0.03152984 1.2016303 -0.35508976 -0.94113005 -2000.7785 0 518177 -2000.7785 -2000.7785 0.147476 0.36576287 0.29694679 -0.22028166 -2000.7785 0 Loop time of 1.38683 on 1 procs for 560 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 = -2000.74435084 -2000.77853365 -2000.77853365 Force two-norm initial, final = 9.76848 0.000375092 Force max component initial, final = 9.20309 0.000262972 Final line search alpha, max atom move = 1 0.000262972 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0082 | 1.0082 | 1.0082 | 0.0 | 72.70 Neigh | 0.18779 | 0.18779 | 0.18779 | 0.0 | 13.54 Comm | 0.05564 | 0.05564 | 0.05564 | 0.0 | 4.01 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.04 Other | | 0.1344 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 160 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518177 -2000.9758 -2000.9758 -1358.6114 56.364129 -186.30002 -3945.8984 -2000.9758 0 518200 -2000.9786 -2000.9786 -124.76064 93.397459 -927.05517 459.37578 -2000.9786 0 518300 -2000.9789 -2000.9789 -5.3049215 2.5947196 -14.321409 -4.1880754 -2000.9789 0 518400 -2000.9789 -2000.9789 -10.695397 -12.916165 -3.3642161 -15.805811 -2000.9789 0 518500 -2000.9789 -2000.9789 1.4906402 2.0776523 1.6248506 0.76941781 -2000.9789 0 518600 -2000.9789 -2000.9789 0.49568431 1.4967311 -0.11775463 0.10807651 -2000.9789 0 518700 -2000.9789 -2000.9789 0.37657359 0.17534388 0.57554845 0.37882844 -2000.9789 0 518800 -2000.9789 -2000.9789 0.11692686 0.042670965 0.30514609 0.0029635122 -2000.9789 0 518900 -2000.9789 -2000.9789 0.0027734852 0.0036077568 -0.0026029565 0.0073156552 -2000.9789 0 519000 -2000.9789 -2000.9789 1.0979248e-05 -0.00012483479 1.0683729e-05 0.0001470888 -2000.9789 0 519100 -2000.9789 -2000.9789 -3.3064611e-06 -5.9238244e-06 -1.1872131e-05 7.8765724e-06 -2000.9789 0 519200 -2000.9789 -2000.9789 4.2249594e-07 2.2825058e-06 -1.7842451e-06 7.6922712e-07 -2000.9789 0 519288 -2000.9789 -2000.9789 -2.2619537e-08 -4.280042e-08 1.3565824e-08 -3.8624017e-08 -2000.9789 0 Loop time of 2.19079 on 1 procs for 1111 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 = -2000.97578679 -2000.9789378 -2000.9789378 Force two-norm initial, final = 3.00555 5.93842e-11 Force max component initial, final = 2.83727 3.07724e-11 Final line search alpha, max atom move = 1 3.07724e-11 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7079 | 1.7079 | 1.7079 | 0.0 | 77.96 Neigh | 0.19751 | 0.19751 | 0.19751 | 0.0 | 9.02 Comm | 0.082764 | 0.082764 | 0.082764 | 0.0 | 3.78 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.05 Other | | 0.2012 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 138 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519288 -2000.6532 -2000.6532 2246.9055 -570.00354 816.40419 6494.3159 -2000.6532 0 519300 -2000.6596 -2000.6596 -80.956726 -322.74658 -37.067097 116.9435 -2000.6596 0 519400 -2000.6612 -2000.6612 -42.285181 -4.7321154 19.589697 -141.71312 -2000.6612 0 519500 -2000.6612 -2000.6612 3.8383465 -3.7511533 6.2398751 9.0263178 -2000.6612 0 519600 -2000.6612 -2000.6612 1.0784286 -0.66191075 0.1333368 3.7638599 -2000.6612 0 519700 -2000.6612 -2000.6612 -0.026986259 0.40623604 -0.37243635 -0.11475847 -2000.6612 0 519800 -2000.6612 -2000.6612 0.13297512 0.43295413 -0.1054729 0.071444117 -2000.6612 0 519900 -2000.6612 -2000.6612 0.034354286 -0.36473609 0.020161603 0.44763735 -2000.6612 0 520000 -2000.6612 -2000.6612 0.73221708 0.76855771 1.2132155 0.21487797 -2000.6612 0 520100 -2000.6612 -2000.6612 0.0061703443 0.0047856182 0.0049634922 0.0087619226 -2000.6612 0 520200 -2000.6612 -2000.6612 8.8903881e-05 -0.00028405683 -0.00080217064 0.0013529391 -2000.6612 0 520300 -2000.6612 -2000.6612 6.986254e-06 -3.4641124e-06 -1.4799552e-05 3.9222426e-05 -2000.6612 0 520400 -2000.6612 -2000.6612 -5.3646032e-07 -1.2154348e-07 -1.8849283e-06 3.9709079e-07 -2000.6612 0 520496 -2000.6612 -2000.6612 4.737153e-09 3.0990295e-09 -7.063089e-09 1.8175519e-08 -2000.6612 0 Loop time of 2.32844 on 1 procs for 1208 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 = -2000.65317358 -2000.66124101 -2000.66124101 Force two-norm initial, final = 4.98954 4.04015e-11 Force max component initial, final = 4.66937 1.30677e-11 Final line search alpha, max atom move = 1 1.30677e-11 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8112 | 1.8112 | 1.8112 | 0.0 | 77.79 Neigh | 0.15897 | 0.15897 | 0.15897 | 0.0 | 6.83 Comm | 0.093635 | 0.093635 | 0.093635 | 0.0 | 4.02 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.0012913 | 0.0012913 | 0.0012913 | 0.0 | 0.06 Other | | 0.263 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 136 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520496 -1999.8656 -1999.8656 5322.0302 -1486.7899 1662.1465 15790.734 -1999.8656 0 520500 -1999.8837 -1999.8837 -16060.828 -23276.382 -24238.589 -667.51352 -1999.8837 0 520600 -1999.9114 -1999.9114 -65.821895 -105.68091 -31.312802 -60.471973 -1999.9114 0 520700 -1999.9115 -1999.9115 -4.6268945 2.8984036 -23.781394 7.0023065 -1999.9115 0 520800 -1999.9115 -1999.9115 -10.891412 -6.3629448 -11.71982 -14.591472 -1999.9115 0 520900 -1999.9115 -1999.9115 -0.88215585 -1.1890207 -0.2128581 -1.2445887 -1999.9115 0 521000 -1999.9115 -1999.9115 0.3014401 0.50719222 0.47061773 -0.073489664 -1999.9115 0 521100 -1999.9115 -1999.9115 0.05682472 -0.17045157 0.036607493 0.30431823 -1999.9115 0 521200 -1999.9115 -1999.9115 0.0848789 -0.81908726 0.033632317 1.0400916 -1999.9115 0 521300 -1999.9115 -1999.9115 0.015032391 -0.021084242 -0.036468592 0.10265001 -1999.9115 0 521400 -1999.9115 -1999.9115 -0.050817082 -0.16685821 0.24362214 -0.22921518 -1999.9115 0 521500 -1999.9115 -1999.9115 0.019762027 0.023401193 0.03263424 0.0032506494 -1999.9115 0 521600 -1999.9115 -1999.9115 0.0075871938 0.0062606695 0.0043013817 0.01219953 -1999.9115 0 521700 -1999.9115 -1999.9115 2.530285e-06 1.3807752e-05 -1.0267119e-05 4.0502221e-06 -1999.9115 0 521796 -1999.9115 -1999.9115 1.5531795e-07 1.4398029e-07 1.5707503e-07 1.6489852e-07 -1999.9115 0 Loop time of 2.89533 on 1 procs for 1300 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.86559248 -1999.91150675 -1999.91150675 Force two-norm initial, final = 12.1238 2.72616e-10 Force max component initial, final = 11.3547 1.18566e-10 Final line search alpha, max atom move = 1 1.18566e-10 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2419 | 2.2419 | 2.2419 | 0.0 | 77.43 Neigh | 0.2312 | 0.2312 | 0.2312 | 0.0 | 7.99 Comm | 0.13764 | 0.13764 | 0.13764 | 0.0 | 4.75 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0013936 | 0.0013936 | 0.0013936 | 0.0 | 0.05 Other | | 0.2829 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 164 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521796 -1998.8117 -1998.8117 7611.4843 -1870.6137 2188.1483 22516.918 -1998.8117 0 521800 -1998.8465 -1998.8465 -21928.855 -31846.432 -33410.639 -529.49397 -1998.8465 0 521900 -1998.898 -1998.898 70.690765 67.293275 79.707569 65.071449 -1998.898 0 522000 -1998.8986 -1998.8986 -238.98857 -97.454807 -234.09861 -385.41231 -1998.8986 0 522100 -1998.8988 -1998.8988 -4.6772793 -7.1141409 -10.607739 3.6900423 -1998.8988 0 522200 -1998.8988 -1998.8988 -8.4812367 -2.6529765 -14.783708 -8.0070254 -1998.8988 0 522300 -1998.8988 -1998.8988 0.27478552 1.1670388 -0.73699333 0.39431106 -1998.8988 0 522400 -1998.8988 -1998.8988 -0.0015759258 -0.020842302 0.024802443 -0.0086879186 -1998.8988 0 522500 -1998.8988 -1998.8988 -3.3189083e-06 -9.6036931e-05 0.00022471032 -0.00013863011 -1998.8988 0 522600 -1998.8988 -1998.8988 -8.1068416e-08 -1.7945906e-08 -6.5584798e-08 -1.5967454e-07 -1998.8988 0 522648 -1998.8988 -1998.8988 -6.8176857e-08 -3.6667845e-08 -1.1078047e-07 -5.7082253e-08 -1998.8988 0 Loop time of 1.67492 on 1 procs for 852 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 = -1998.81165447 -1998.89878318 -1998.89878318 Force two-norm initial, final = 17.2251 1.91825e-10 Force max component initial, final = 16.1954 7.97029e-11 Final line search alpha, max atom move = 1 7.97029e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2679 | 1.2679 | 1.2679 | 0.0 | 75.70 Neigh | 0.15214 | 0.15214 | 0.15214 | 0.0 | 9.08 Comm | 0.068454 | 0.068454 | 0.068454 | 0.0 | 4.09 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.05 Other | | 0.1853 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 144 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522648 -1997.6798 -1997.6798 8534.3509 -2130.4474 2440.5499 25292.95 -1997.6798 0 522700 -1997.7836 -1997.7836 361.34587 248.31494 452.95739 382.7653 -1997.7836 0 522800 -1997.7871 -1997.7871 -43.659539 130.47941 -0.39323611 -261.06479 -1997.7871 0 522900 -1997.7872 -1997.7872 6.2651632 -17.326341 14.482062 21.639768 -1997.7872 0 523000 -1997.7872 -1997.7872 -16.118395 -11.450134 -32.378092 -4.5269583 -1997.7872 0 523100 -1997.7872 -1997.7872 -1.0677063 3.1135469 -3.8900922 -2.4265735 -1997.7872 0 523200 -1997.7872 -1997.7872 0.41155101 -3.8291558 -1.0698219 6.1336307 -1997.7872 0 523259 -1997.7872 -1997.7872 -1.0390124 0.41078518 -1.5127286 -2.0150939 -1997.7872 0 Loop time of 1.59057 on 1 procs for 611 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 = -1997.67979903 -1997.78721291 -1997.78721291 Force two-norm initial, final = 19.3447 0.00201566 Force max component initial, final = 18.1988 0.00144981 Final line search alpha, max atom move = 1 0.00144981 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0395 | 1.0395 | 1.0395 | 0.0 | 65.35 Neigh | 0.3379 | 0.3379 | 0.3379 | 0.0 | 21.24 Comm | 0.058002 | 0.058002 | 0.058002 | 0.0 | 3.65 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.05 Other | | 0.1542 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 243 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523259 -1997.154 -1997.154 4415.9348 1000.9376 -1010.3109 13257.178 -1997.154 0 523300 -1997.1837 -1997.1837 56.204178 -34.343179 26.582927 176.37279 -1997.1837 0 523400 -1997.1848 -1997.1848 -6.7150763 3.9510999 5.4923932 -29.588722 -1997.1848 0 523500 -1997.1848 -1997.1848 11.168426 17.173229 17.323925 -0.99187732 -1997.1848 0 523600 -1997.1848 -1997.1848 4.0318373 1.6137505 6.3221208 4.1596405 -1997.1848 0 523700 -1997.1848 -1997.1848 -1.1570778 -4.3360174 -0.030964364 0.89574851 -1997.1848 0 523800 -1997.1848 -1997.1848 0.062905957 -0.12261534 0.14314955 0.16818366 -1997.1848 0 523900 -1997.1848 -1997.1848 0.033620888 0.019581273 0.046938762 0.034342628 -1997.1848 0 524000 -1997.1848 -1997.1848 -0.0038762188 0.00019359157 -0.0072899894 -0.0045322586 -1997.1848 0 524100 -1997.1848 -1997.1848 -1.5096654e-07 1.1779191e-06 -1.9517108e-06 3.2089206e-07 -1997.1848 0 524167 -1997.1848 -1997.1848 2.120593e-07 1.0282017e-06 -1.7735445e-08 -3.7428836e-07 -1997.1848 0 Loop time of 2.12578 on 1 procs for 908 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 = -1997.15395144 -1997.18479373 -1997.18479373 Force two-norm initial, final = 10.1154 7.92044e-10 Force max component initial, final = 9.54278 7.40288e-10 Final line search alpha, max atom move = 1 7.40288e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5652 | 1.5652 | 1.5652 | 0.0 | 73.63 Neigh | 0.26426 | 0.26426 | 0.26426 | 0.0 | 12.43 Comm | 0.079859 | 0.079859 | 0.079859 | 0.0 | 3.76 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.06 Other | | 0.215 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 160 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524167 -1995.9583 -1995.9583 8617.2422 -2222.0758 1937.3349 26136.467 -1995.9583 0 524200 -1996.0646 -1996.0646 464.86669 412.258 -103.4408 1085.7829 -1996.0646 0 524300 -1996.0699 -1996.0699 191.25369 220.16733 220.25861 133.33513 -1996.0699 0 524400 -1996.0704 -1996.0704 2.3075313 -16.586298 -0.8017008 24.310593 -1996.0704 0 524500 -1996.0704 -1996.0704 6.5853517 4.1702956 16.947427 -1.3616672 -1996.0704 0 524600 -1996.0704 -1996.0704 -3.508286 -4.545163 -4.9922611 -0.98743371 -1996.0704 0 524680 -1996.0704 -1996.0704 0.018166235 0.2419582 -0.0517048 -0.13575469 -1996.0704 0 Loop time of 1.44419 on 1 procs for 513 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 = -1995.95826739 -1996.07035771 -1996.07035771 Force two-norm initial, final = 19.9414 0.000211369 Force max component initial, final = 18.8179 0.000174303 Final line search alpha, max atom move = 1 0.000174303 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96762 | 0.96762 | 0.96762 | 0.0 | 67.00 Neigh | 0.26533 | 0.26533 | 0.26533 | 0.0 | 18.37 Comm | 0.048828 | 0.048828 | 0.048828 | 0.0 | 3.38 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.05 Other | | 0.1616 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 181 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524680 -1994.9794 -1994.9794 7784.7167 -2138.5078 1694.089 23798.569 -1994.9794 0 524700 -1995.0614 -1995.0614 622.3966 -3885.937 -633.57978 6386.7066 -1995.0614 0 524800 -1995.0704 -1995.0704 203.37018 1569.2407 -948.07774 -11.052384 -1995.0704 0 524900 -1995.0717 -1995.0717 0.5930895 -0.14959004 7.6240675 -5.695209 -1995.0717 0 525000 -1995.0717 -1995.0717 -14.866917 0.36962882 -21.39784 -23.57254 -1995.0717 0 525100 -1995.0717 -1995.0717 -1.1289827 -0.94781099 6.0291419 -8.468279 -1995.0717 0 525200 -1995.0717 -1995.0717 -1.7163436 -3.6359933 -2.462174 0.94913657 -1995.0717 0 525300 -1995.0717 -1995.0717 0.22154908 1.7720603 -0.67089579 -0.43651724 -1995.0717 0 525400 -1995.0717 -1995.0717 -0.013432513 0.033944356 -0.028092242 -0.046149654 -1995.0717 0 525489 -1995.0717 -1995.0717 4.5676506e-05 5.1624014e-05 4.2965336e-05 4.2440167e-05 -1995.0717 0 Loop time of 2.01667 on 1 procs for 809 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.9794259 -1995.07173736 -1995.07173736 Force two-norm initial, final = 18.1469 5.79327e-08 Force max component initial, final = 17.1423 3.72034e-08 Final line search alpha, max atom move = 1 3.72034e-08 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3774 | 1.3774 | 1.3774 | 0.0 | 68.30 Neigh | 0.38288 | 0.38288 | 0.38288 | 0.0 | 18.99 Comm | 0.062208 | 0.062208 | 0.062208 | 0.0 | 3.08 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.04 Other | | 0.1931 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 215 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525489 -1994.1475 -1994.1475 6718.7178 -1911.33 1467.6252 20599.858 -1994.1475 0 525500 -1994.2033 -1994.2033 -1010.2015 -801.4407 -1366.9294 -862.23452 -1994.2033 0 525600 -1994.2166 -1994.2166 -66.758468 21.117516 -134.7229 -86.670019 -1994.2166 0 525700 -1994.2167 -1994.2167 -4.3515437 -198.97649 91.841094 94.080769 -1994.2167 0 525800 -1994.2167 -1994.2167 -2.4372124 -2.7366943 -4.0573584 -0.51758448 -1994.2167 0 525900 -1994.2167 -1994.2167 0.58792627 0.44376911 0.058640307 1.2613694 -1994.2167 0 526000 -1994.2167 -1994.2167 0.28729009 0.049633866 0.58361452 0.22862188 -1994.2167 0 526100 -1994.2167 -1994.2167 0.0042542246 0.0091012801 -0.0092858773 0.012947271 -1994.2167 0 526200 -1994.2167 -1994.2167 -0.001888169 0.0044091425 -0.0080703654 -0.0020032842 -1994.2167 0 526300 -1994.2167 -1994.2167 1.0878831e-07 -1.2850562e-06 1.8567939e-06 -2.4537277e-07 -1994.2167 0 526322 -1994.2167 -1994.2167 3.7541856e-07 4.3835016e-07 2.7626533e-07 4.116402e-07 -1994.2167 0 Loop time of 1.80306 on 1 procs for 833 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 = -1994.14749294 -1994.2167378 -1994.2167378 Force two-norm initial, final = 15.7003 4.78324e-10 Force max component initial, final = 14.8444 3.16011e-10 Final line search alpha, max atom move = 1 3.16011e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3069 | 1.3069 | 1.3069 | 0.0 | 72.48 Neigh | 0.23511 | 0.23511 | 0.23511 | 0.0 | 13.04 Comm | 0.062476 | 0.062476 | 0.062476 | 0.0 | 3.47 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.05 Other | | 0.1975 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 204 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526322 -1993.4695 -1993.4695 5542.931 -1727.443 1209.9564 17146.28 -1993.4695 0 526400 -1993.5164 -1993.5164 281.30171 773.1946 -87.871339 158.58189 -1993.5164 0 526500 -1993.517 -1993.517 5.8218893 14.458185 7.103392 -4.0959086 -1993.517 0 526600 -1993.517 -1993.517 27.467801 -6.5374177 86.443412 2.4974097 -1993.517 0 526700 -1993.517 -1993.517 -4.2000044 -5.1686424 -1.7661559 -5.6652148 -1993.517 0 526800 -1993.517 -1993.517 -0.096390703 -0.019582593 -0.1676368 -0.10195272 -1993.517 0 526900 -1993.517 -1993.517 -0.0002614661 -0.00044289158 -0.00019685887 -0.00014464785 -1993.517 0 527000 -1993.517 -1993.517 -7.2279966e-06 -1.2935686e-05 8.5041758e-07 -9.5987213e-06 -1993.517 0 527100 -1993.517 -1993.517 -6.17141e-08 -5.1451726e-08 -1.5278133e-07 1.9090753e-08 -1993.517 0 527124 -1993.517 -1993.517 -3.1635042e-07 -2.9526853e-07 -2.2527273e-07 -4.2851e-07 -1993.517 0 Loop time of 2.67249 on 1 procs for 802 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.46951469 -1993.51700338 -1993.51700338 Force two-norm initial, final = 13.0563 4.21229e-10 Force max component initial, final = 12.3602 3.08897e-10 Final line search alpha, max atom move = 1 3.08897e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8455 | 1.8455 | 1.8455 | 0.0 | 69.06 Neigh | 0.45049 | 0.45049 | 0.45049 | 0.0 | 16.86 Comm | 0.090447 | 0.090447 | 0.090447 | 0.0 | 3.38 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 0.05 Other | | 0.2845 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 216 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527124 -1992.9465 -1992.9465 4203.3597 -1382.5197 882.67396 13109.925 -1992.9465 0 527200 -1992.9746 -1992.9746 -48.443052 -32.774327 -117.55287 4.9980378 -1992.9746 0 527300 -1992.9751 -1992.9751 5.7459717 4.8053387 -0.30233287 12.734909 -1992.9751 0 527400 -1992.9751 -1992.9751 -25.444218 30.447932 -64.649438 -42.131147 -1992.9751 0 527500 -1992.9751 -1992.9751 0.16848795 1.4979661 1.8037094 -2.7962117 -1992.9751 0 527600 -1992.9751 -1992.9751 -0.36205612 -0.85176386 -0.45049669 0.21609219 -1992.9751 0 527603 -1992.9751 -1992.9751 -0.57543186 0.14688951 -1.4545812 -0.41860393 -1992.9751 0 Loop time of 1.02964 on 1 procs for 479 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 = -1992.94646358 -1992.97508319 -1992.97508319 Force two-norm initial, final = 9.99238 0.00119108 Force max component initial, final = 9.4535 0.00104912 Final line search alpha, max atom move = 1 0.00104912 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69355 | 0.69355 | 0.69355 | 0.0 | 67.36 Neigh | 0.19876 | 0.19876 | 0.19876 | 0.0 | 19.30 Comm | 0.043781 | 0.043781 | 0.043781 | 0.0 | 4.25 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.06 Other | | 0.09284 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 167 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527603 -1992.5749 -1992.5749 2902.7343 -1171.4829 615.71714 9263.9686 -1992.5749 0 527700 -1992.5893 -1992.5893 -24.257611 -234.22343 149.31676 12.13384 -1992.5893 0 527800 -1992.5894 -1992.5894 4.2811972 38.180602 -14.183912 -11.153098 -1992.5894 0 527900 -1992.5894 -1992.5894 1.3463901 1.5042208 1.6796375 0.85531199 -1992.5894 0 528000 -1992.5894 -1992.5894 -0.7409957 -0.13276955 -1.5633835 -0.5268341 -1992.5894 0 528100 -1992.5894 -1992.5894 -0.49494324 -1.1945659 -0.064319688 -0.22594413 -1992.5894 0 528200 -1992.5894 -1992.5894 0.12035498 0.17525625 0.34719208 -0.16138338 -1992.5894 0 528300 -1992.5894 -1992.5894 -0.030914264 0.025772277 -0.14255339 0.024038321 -1992.5894 0 528400 -1992.5894 -1992.5894 -6.4945069e-05 -0.0034714059 0.0023059001 0.00097067055 -1992.5894 0 528500 -1992.5894 -1992.5894 3.6783392e-05 2.4514322e-05 4.9856001e-05 3.5979854e-05 -1992.5894 0 528552 -1992.5894 -1992.5894 -5.0014952e-07 -8.9464615e-07 3.258269e-07 -9.316293e-07 -1992.5894 0 Loop time of 1.7472 on 1 procs for 949 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 = -1992.57487787 -1992.58940355 -1992.58940355 Force two-norm initial, final = 7.07539 1.07885e-09 Force max component initial, final = 6.68183 6.71954e-10 Final line search alpha, max atom move = 1 6.71954e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.352 | 1.352 | 1.352 | 0.0 | 77.38 Neigh | 0.14703 | 0.14703 | 0.14703 | 0.0 | 8.42 Comm | 0.066272 | 0.066272 | 0.066272 | 0.0 | 3.79 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.06 Other | | 0.1806 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 128 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528552 -1992.3531 -1992.3531 1879.2987 -462.46276 425.30907 5675.0499 -1992.3531 0 528600 -1992.3582 -1992.3582 -62.897695 141.01858 -285.18881 -44.522856 -1992.3582 0 528700 -1992.3584 -1992.3584 -1.6321142 -15.673098 15.760237 -4.983482 -1992.3584 0 528800 -1992.3584 -1992.3584 -1.4636378 -10.273964 2.9323164 2.9507342 -1992.3584 0 528900 -1992.3584 -1992.3584 0.88261744 -0.74129957 -0.83732792 4.2264798 -1992.3584 0 529000 -1992.3584 -1992.3584 -0.86353764 -0.90031075 -1.1919057 -0.49839648 -1992.3584 0 529006 -1992.3584 -1992.3584 -0.80916125 -1.8600835 -1.370487 0.80308678 -1992.3584 0 Loop time of 0.961044 on 1 procs for 454 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 = -1992.35307482 -1992.35844765 -1992.35844765 Force two-norm initial, final = 4.30943 0.00180004 Force max component initial, final = 4.09396 0.00134202 Final line search alpha, max atom move = 1 0.00134202 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66615 | 0.66615 | 0.66615 | 0.0 | 69.31 Neigh | 0.16498 | 0.16498 | 0.16498 | 0.0 | 17.17 Comm | 0.042223 | 0.042223 | 0.042223 | 0.0 | 4.39 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.05 Other | | 0.08705 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62555 ave 62555 max 62555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62555 Ave neighs/atom = 539.267 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 : 529006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529006 -1992.279 -1992.279 619.65267 -152.75538 129.20409 1882.5093 -1992.279 0 529100 -1992.2796 -1992.2796 19.92596 111.06633 9.7919347 -61.080385 -1992.2796 0 529200 -1992.2796 -1992.2796 3.0414076 1.5457748 9.1143858 -1.5359379 -1992.2796 0 529300 -1992.2796 -1992.2796 1.1091057 1.2179022 3.2888085 -1.1793935 -1992.2796 0 529400 -1992.2796 -1992.2796 -0.076779666 -0.080355741 -0.0081497344 -0.14183352 -1992.2796 0 529500 -1992.2796 -1992.2796 -0.0027576444 -0.0017549949 -0.0042710552 -0.002246883 -1992.2796 0 529600 -1992.2796 -1992.2796 1.0185846e-06 -1.0605578e-05 -3.243402e-06 1.6904734e-05 -1992.2796 0 529634 -1992.2796 -1992.2796 8.4790826e-07 -1.1641871e-05 2.7552548e-05 -1.3366952e-05 -1992.2796 0 Loop time of 1.12051 on 1 procs for 628 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.27902674 -1992.27964484 -1992.27964484 Force two-norm initial, final = 1.43133 3.09161e-08 Force max component initial, final = 1.35819 1.98792e-08 Final line search alpha, max atom move = 1 1.98792e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86808 | 0.86808 | 0.86808 | 0.0 | 77.47 Neigh | 0.096193 | 0.096193 | 0.096193 | 0.0 | 8.58 Comm | 0.04318 | 0.04318 | 0.04318 | 0.0 | 3.85 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.06 Other | | 0.1122 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 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 : 529634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529634 -1992.3527 -1992.3527 -541.06988 202.50029 -87.982191 -1737.7277 -1992.3527 0 529700 -1992.3532 -1992.3532 -4.6546779 40.430858 -68.701108 14.306215 -1992.3532 0 529800 -1992.3532 -1992.3532 12.274949 16.661249 6.7853754 13.378223 -1992.3532 0 529900 -1992.3532 -1992.3532 -0.80318755 1.1588769 -2.4188046 -1.1496349 -1992.3532 0 530000 -1992.3532 -1992.3532 -0.016779935 0.0011740008 -0.013968572 -0.037545232 -1992.3532 0 530100 -1992.3532 -1992.3532 -4.542806e-06 -5.1892543e-06 -1.6157768e-06 -6.8233867e-06 -1992.3532 0 530200 -1992.3532 -1992.3532 -5.2121209e-06 -6.0628669e-06 -7.5561035e-06 -2.0173923e-06 -1992.3532 0 530283 -1992.3532 -1992.3532 4.4359333e-11 -2.9628472e-08 9.88172e-09 1.987983e-08 -1992.3532 0 Loop time of 1.29624 on 1 procs for 649 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 = -1992.35272699 -1992.35323883 -1992.35323883 Force two-norm initial, final = 1.32058 6.20526e-11 Force max component initial, final = 1.25378 2.13763e-11 Final line search alpha, max atom move = 1 2.13763e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98084 | 0.98084 | 0.98084 | 0.0 | 75.67 Neigh | 0.10969 | 0.10969 | 0.10969 | 0.0 | 8.46 Comm | 0.052463 | 0.052463 | 0.052463 | 0.0 | 4.05 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.06 Other | | 0.1524 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 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 : 530283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530283 -1992.5743 -1992.5743 -1650.132 565.02819 -345.04197 -5170.3821 -1992.5743 0 530300 -1992.5784 -1992.5784 -518.80542 -834.75648 209.87408 -931.53384 -1992.5784 0 530400 -1992.5791 -1992.5791 -10.98393 30.710937 -51.312241 -12.350485 -1992.5791 0 530500 -1992.5791 -1992.5791 3.4405151 11.366431 2.175981 -3.2208665 -1992.5791 0 530600 -1992.5791 -1992.5791 -2.418168 9.4339433 -10.602521 -6.0859268 -1992.5791 0 530700 -1992.5791 -1992.5791 2.1583389 -3.20772 5.672752 4.0099847 -1992.5791 0 530800 -1992.5791 -1992.5791 -0.00079911403 -0.0010219112 -0.00092400256 -0.00045142829 -1992.5791 0 530900 -1992.5791 -1992.5791 -1.7988622e-05 -3.7502821e-05 -1.199322e-05 -4.4698262e-06 -1992.5791 0 Loop time of 1.51856 on 1 procs for 617 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 = -1992.57426731 -1992.57908713 -1992.57908713 Force two-norm initial, final = 3.93902 2.92523e-08 Force max component initial, final = 3.73033 2.70545e-08 Final line search alpha, max atom move = 1 2.70545e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.187 | 1.187 | 1.187 | 0.0 | 78.16 Neigh | 0.13863 | 0.13863 | 0.13863 | 0.0 | 9.13 Comm | 0.060588 | 0.060588 | 0.060588 | 0.0 | 3.99 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.016785 | 0.016785 | 0.016785 | 0.0 | 1.11 Other | | 0.1154 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 118 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 : 530900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530900 -1992.9449 -1992.9449 -2709.6634 980.2138 -571.69681 -8537.5072 -1992.9449 0 531000 -1992.9582 -1992.9582 80.421773 259.26013 -299.63803 281.64322 -1992.9582 0 531100 -1992.9583 -1992.9583 -11.594389 -19.800632 -35.226364 20.243827 -1992.9583 0 531200 -1992.9583 -1992.9583 29.257976 25.854119 37.903021 24.016788 -1992.9583 0 531300 -1992.9583 -1992.9583 -0.33722125 -0.43032678 -0.37034021 -0.21099676 -1992.9583 0 531386 -1992.9583 -1992.9583 0.19788403 0.38067399 -0.099719036 0.31269713 -1992.9583 0 Loop time of 1.26137 on 1 procs for 486 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 = -1992.94491642 -1992.9583345 -1992.9583345 Force two-norm initial, final = 6.50923 0.000473479 Force max component initial, final = 6.159 0.000274568 Final line search alpha, max atom move = 1 0.000274568 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84379 | 0.84379 | 0.84379 | 0.0 | 66.89 Neigh | 0.2693 | 0.2693 | 0.2693 | 0.0 | 21.35 Comm | 0.04251 | 0.04251 | 0.04251 | 0.0 | 3.37 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.04 Other | | 0.1051 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62453 ave 62453 max 62453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62453 Ave neighs/atom = 538.388 Neighbor list builds = 194 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 : 531386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531386 -1993.4673 -1993.4673 -3854.5991 1187.1093 -855.74603 -11895.161 -1993.4673 0 531400 -1993.4884 -1993.4884 659.27322 2385.5188 527.99932 -935.69845 -1993.4884 0 531500 -1993.4933 -1993.4933 100.805 30.486936 438.14558 -166.21753 -1993.4933 0 531600 -1993.4936 -1993.4936 -4.0642476 -9.7654941 5.5508678 -7.9781166 -1993.4936 0 531700 -1993.4936 -1993.4936 -1.177491 -3.4560425 2.2098516 -2.2862821 -1993.4936 0 531800 -1993.4936 -1993.4936 -0.19759854 0.44871513 -0.28770015 -0.75381061 -1993.4936 0 531900 -1993.4936 -1993.4936 0.055044844 0.043100302 0.085162487 0.036871744 -1993.4936 0 532000 -1993.4936 -1993.4936 0.0012670245 -0.004120918 0.0031516447 0.0047703469 -1993.4936 0 532100 -1993.4936 -1993.4936 3.2593398e-05 7.9055605e-06 0.00011565562 -2.5780981e-05 -1993.4936 0 532192 -1993.4936 -1993.4936 -1.9829089e-07 1.0627818e-07 -3.9757755e-07 -3.0357331e-07 -1993.4936 0 Loop time of 1.59094 on 1 procs for 806 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 = -1993.4672537 -1993.49356878 -1993.49356878 Force two-norm initial, final = 9.05518 3.85663e-10 Force max component initial, final = 8.57975 2.86702e-10 Final line search alpha, max atom move = 1 2.86702e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1391 | 1.1391 | 1.1391 | 0.0 | 71.60 Neigh | 0.24652 | 0.24652 | 0.24652 | 0.0 | 15.50 Comm | 0.069879 | 0.069879 | 0.069879 | 0.0 | 4.39 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.06 Other | | 0.1343 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 166 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532192 -1994.1441 -1994.1441 -4808.5653 1487.7872 -1017.6574 -14895.826 -1994.1441 0 532200 -1994.1731 -1994.1731 -608.64274 -955.51103 405.99759 -1276.4148 -1994.1731 0 532300 -1994.1863 -1994.1863 45.556396 171.33899 66.573388 -101.24319 -1994.1863 0 532400 -1994.1868 -1994.1868 15.279891 5.199038 24.246701 16.393934 -1994.1868 0 532500 -1994.1869 -1994.1869 7.7598247 -6.162357 -0.25806222 29.699893 -1994.1869 0 532600 -1994.1869 -1994.1869 11.242377 7.5237392 10.597534 15.605858 -1994.1869 0 532700 -1994.1869 -1994.1869 4.7881099 -0.45492962 6.928896 7.8903633 -1994.1869 0 532800 -1994.1869 -1994.1869 0.068752216 -0.022602473 0.22068456 0.0081745655 -1994.1869 0 532900 -1994.1869 -1994.1869 -0.0016951946 0.068671357 -0.027786783 -0.045970158 -1994.1869 0 533000 -1994.1869 -1994.1869 0.0018228917 0.00021311296 0.0054180157 -0.00016245356 -1994.1869 0 533100 -1994.1869 -1994.1869 3.6833509e-05 2.8771691e-05 4.1482395e-05 4.0246441e-05 -1994.1869 0 533145 -1994.1869 -1994.1869 -2.5636506e-07 -3.4894311e-07 -3.3775847e-07 -8.2393588e-08 -1994.1869 0 Loop time of 1.74667 on 1 procs for 953 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.1441272 -1994.18686692 -1994.18686692 Force two-norm initial, final = 11.348 7.16956e-10 Force max component initial, final = 10.7414 2.51537e-10 Final line search alpha, max atom move = 1 2.51537e-10 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2553 | 1.2553 | 1.2553 | 0.0 | 71.87 Neigh | 0.26016 | 0.26016 | 0.26016 | 0.0 | 14.89 Comm | 0.070944 | 0.070944 | 0.070944 | 0.0 | 4.06 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.06 Other | | 0.159 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62477 ave 62477 max 62477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62477 Ave neighs/atom = 538.595 Neighbor list builds = 228 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533145 -1994.9741 -1994.9741 -5813.2061 1602.5136 -1258.4663 -17783.666 -1994.9741 0 533200 -1995.0339 -1995.0339 -69.060627 372.31418 -407.84951 -171.64654 -1995.0339 0 533300 -1995.036 -1995.036 -41.121224 -46.181721 -55.266859 -21.915091 -1995.036 0 533400 -1995.0361 -1995.0361 -4.2201175 3.8836032 -23.203111 6.6591555 -1995.0361 0 533500 -1995.0361 -1995.0361 -0.85899648 -0.3302124 -1.698878 -0.54789903 -1995.0361 0 533600 -1995.0361 -1995.0361 -0.39945188 -0.10039883 -0.86631807 -0.23163875 -1995.0361 0 533700 -1995.0361 -1995.0361 -0.019137958 -0.030077438 -0.025123405 -0.0022130298 -1995.0361 0 533800 -1995.0361 -1995.0361 -0.0072025527 -0.015312671 -0.0037491733 -0.0025458141 -1995.0361 0 533900 -1995.0361 -1995.0361 2.1233438e-06 -6.4496766e-05 0.0001137933 -4.2926505e-05 -1995.0361 0 533930 -1995.0361 -1995.0361 -1.8442686e-07 1.4276231e-06 -1.7168701e-06 -2.6403358e-07 -1995.0361 0 Loop time of 1.49489 on 1 procs for 785 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 = -1994.97411457 -1995.03606087 -1995.03606087 Force two-norm initial, final = 13.5427 1.62879e-09 Force max component initial, final = 12.8199 1.23726e-09 Final line search alpha, max atom move = 1 1.23726e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0834 | 1.0834 | 1.0834 | 0.0 | 72.47 Neigh | 0.20991 | 0.20991 | 0.20991 | 0.0 | 14.04 Comm | 0.058059 | 0.058059 | 0.058059 | 0.0 | 3.88 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.06 Other | | 0.1426 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 210 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533930 -1995.9469 -1995.9469 -6608.9096 1772.7114 -1410.4387 -20189.001 -1995.9469 0 534000 -1996.0266 -1996.0266 535.68485 -288.31738 1509.7867 385.58522 -1996.0266 0 534100 -1996.0286 -1996.0286 20.671577 17.231794 19.188968 25.593968 -1996.0286 0 534200 -1996.0287 -1996.0287 1.673184 25.99316 -13.835151 -7.1384568 -1996.0287 0 534300 -1996.0287 -1996.0287 3.2466411 -3.2890355 5.3258294 7.7031294 -1996.0287 0 534400 -1996.0287 -1996.0287 0.52611056 0.68059491 0.97501865 -0.077281891 -1996.0287 0 534500 -1996.0287 -1996.0287 -0.0057415753 -0.07187589 -0.023324841 0.077976005 -1996.0287 0 534600 -1996.0287 -1996.0287 0.016744495 0.012437233 -0.0041836967 0.041979949 -1996.0287 0 534700 -1996.0287 -1996.0287 0.00044357304 -0.0013946677 -0.0026585694 0.0053839562 -1996.0287 0 534800 -1996.0287 -1996.0287 2.4351754e-06 2.1525735e-05 2.0131587e-05 -3.4351795e-05 -1996.0287 0 534900 -1996.0287 -1996.0287 -1.0697621e-07 5.4123016e-08 -1.9443655e-07 -1.8061509e-07 -1996.0287 0 534954 -1996.0287 -1996.0287 1.8802323e-09 -6.8057988e-08 -3.5455215e-08 1.091539e-07 -1996.0287 0 Loop time of 2.26987 on 1 procs for 1024 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 = -1995.94687996 -1996.0286566 -1996.0286566 Force two-norm initial, final = 15.3807 1.45514e-10 Force max component initial, final = 14.5486 7.86604e-11 Final line search alpha, max atom move = 1 7.86604e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6971 | 1.6971 | 1.6971 | 0.0 | 74.77 Neigh | 0.28469 | 0.28469 | 0.28469 | 0.0 | 12.54 Comm | 0.074407 | 0.074407 | 0.074407 | 0.0 | 3.28 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.05 Other | | 0.2123 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 226 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534954 -1997.0381 -1997.0381 -7286.3546 1730.3394 -1524.1407 -22065.262 -1997.0381 0 535000 -1997.1321 -1997.1321 -92.967926 -657.36929 916.54684 -538.08132 -1997.1321 0 535100 -1997.1371 -1997.1371 -650.05824 -524.38214 -180.81141 -1244.9812 -1997.1371 0 535200 -1997.1372 -1997.1372 17.064145 2.0345992 29.65497 19.502867 -1997.1372 0 535300 -1997.1372 -1997.1372 5.1558287 1.475098 0.058541083 13.933847 -1997.1372 0 535400 -1997.1372 -1997.1372 0.042336164 -0.12660418 0.13662845 0.11698421 -1997.1372 0 535500 -1997.1372 -1997.1372 0.00054090871 -0.00087941396 0.00083124985 0.0016708902 -1997.1372 0 535600 -1997.1372 -1997.1372 6.7774367e-05 -9.5475381e-05 0.000178042 0.00012075648 -1997.1372 0 535614 -1997.1372 -1997.1372 2.6239603e-05 -1.2854666e-05 2.0660899e-05 7.0912575e-05 -1997.1372 0 Loop time of 1.3086 on 1 procs for 660 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 = -1997.03808544 -1997.13723788 -1997.13723788 Force two-norm initial, final = 16.799 6.31034e-08 Force max component initial, final = 15.8941 5.10819e-08 Final line search alpha, max atom move = 1 5.10819e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9131 | 0.9131 | 0.9131 | 0.0 | 69.78 Neigh | 0.22806 | 0.22806 | 0.22806 | 0.0 | 17.43 Comm | 0.051462 | 0.051462 | 0.051462 | 0.0 | 3.93 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.06 Other | | 0.115 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 194 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535614 -1998.1976 -1998.1976 -7446.3431 1616.4363 -1474.0248 -22481.441 -1998.1976 0 535700 -1998.302 -1998.302 -1107.0524 -439.62571 -2452.5198 -429.01167 -1998.302 0 535800 -1998.3034 -1998.3034 -17.369734 23.811589 -41.229159 -34.691633 -1998.3034 0 535900 -1998.3035 -1998.3035 4.5822017 7.2573907 -6.2038742 12.693088 -1998.3035 0 536000 -1998.3035 -1998.3035 2.1717476 1.9393842 2.1163982 2.4594606 -1998.3035 0 536100 -1998.3035 -1998.3035 4.8616226 6.4330458 4.7081937 3.4436284 -1998.3035 0 536200 -1998.3035 -1998.3035 -0.034056929 -0.034400037 -0.03653686 -0.031233889 -1998.3035 0 536300 -1998.3035 -1998.3035 0.00019999796 -0.00017713673 0.00060426665 0.00017286396 -1998.3035 0 536382 -1998.3035 -1998.3035 -1.723783e-06 -2.7592153e-06 -8.4056199e-07 -1.5715716e-06 -1998.3035 0 Loop time of 1.62065 on 1 procs for 768 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 = -1998.19755867 -1998.30347339 -1998.30347339 Force two-norm initial, final = 17.1307 5.03328e-09 Force max component initial, final = 16.1866 1.98551e-09 Final line search alpha, max atom move = 1 1.98551e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1133 | 1.1133 | 1.1133 | 0.0 | 68.70 Neigh | 0.29376 | 0.29376 | 0.29376 | 0.0 | 18.13 Comm | 0.07819 | 0.07819 | 0.07819 | 0.0 | 4.82 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.05 Other | | 0.1343 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 222 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536382 -1999.3299 -1999.3299 -7139.2006 1323.2766 -1495.5647 -21245.314 -1999.3299 0 536400 -1999.4116 -1999.4116 -233.24781 1224.2904 636.83474 -2560.8686 -1999.4116 0 536500 -1999.4256 -1999.4256 -250.31952 -192.65525 -55.688803 -502.61451 -1999.4256 0 536600 -1999.4258 -1999.4258 -10.162729 50.744267 -53.593938 -27.638515 -1999.4258 0 536700 -1999.4258 -1999.4258 0.59342998 -0.33939324 -0.17617945 2.2958626 -1999.4258 0 536800 -1999.4258 -1999.4258 0.0063067597 0.017770795 0.036583335 -0.035433851 -1999.4258 0 536900 -1999.4258 -1999.4258 0.00022511139 0.00055474172 0.00037924272 -0.00025865027 -1999.4258 0 Loop time of 0.973018 on 1 procs for 518 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 = -1999.32986316 -1999.42578908 -1999.42578908 Force two-norm initial, final = 16.2 5.97801e-07 Force max component initial, final = 15.2898 3.99018e-07 Final line search alpha, max atom move = 1 3.99018e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69435 | 0.69435 | 0.69435 | 0.0 | 71.36 Neigh | 0.15895 | 0.15895 | 0.15895 | 0.0 | 16.34 Comm | 0.037018 | 0.037018 | 0.037018 | 0.0 | 3.80 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.06 Other | | 0.08199 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 154 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536900 -2000.2869 -2000.2869 -6078.5806 683.79341 -1151.0435 -17768.492 -2000.2869 0 537000 -2000.3519 -2000.3519 -49.850438 -67.235799 -70.637427 -11.678087 -2000.3519 0 537100 -2000.3524 -2000.3524 14.920508 18.663385 12.006831 14.091307 -2000.3524 0 537200 -2000.3524 -2000.3524 -1.9346189 3.7018238 -6.2368703 -3.2688101 -2000.3524 0 537300 -2000.3524 -2000.3524 -3.5920396 -5.2503258 -6.172023 0.64623003 -2000.3524 0 537400 -2000.3524 -2000.3524 -0.058853709 -0.010211912 0.023063062 -0.18941228 -2000.3524 0 537500 -2000.3524 -2000.3524 -0.17460654 -0.10497062 -0.15083563 -0.26801336 -2000.3524 0 537600 -2000.3524 -2000.3524 -0.048314837 -0.04415452 0.062132641 -0.16292263 -2000.3524 0 537700 -2000.3524 -2000.3524 -0.011125398 -0.010056654 -0.011640444 -0.011679097 -2000.3524 0 537800 -2000.3524 -2000.3524 -1.7616929e-06 -3.0575964e-06 -1.1265465e-05 9.0379829e-06 -2000.3524 0 537900 -2000.3524 -2000.3524 1.5285388e-07 2.0399928e-07 2.048814e-07 4.9680974e-08 -2000.3524 0 537959 -2000.3524 -2000.3524 -2.0835525e-07 -4.4987735e-07 -5.4091487e-08 -1.2109691e-07 -2000.3524 0 Loop time of 2.39043 on 1 procs for 1059 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.28688856 -2000.3523741 -2000.3523741 Force two-norm initial, final = 13.5197 3.4286e-10 Force max component initial, final = 12.7824 3.23489e-10 Final line search alpha, max atom move = 1 3.23489e-10 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8215 | 1.8215 | 1.8215 | 0.0 | 76.20 Neigh | 0.26186 | 0.26186 | 0.26186 | 0.0 | 10.95 Comm | 0.085344 | 0.085344 | 0.085344 | 0.0 | 3.57 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.05 Other | | 0.2203 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 160 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537959 -2000.8833 -2000.8833 -3656.9953 135.22484 -463.1258 -10643.085 -2000.8833 0 538000 -2000.9055 -2000.9055 -108.9559 245.8943 -277.34098 -295.421 -2000.9055 0 538100 -2000.9067 -2000.9067 -15.765143 19.42183 -46.085792 -20.631466 -2000.9067 0 538200 -2000.9068 -2000.9068 -4.3321242 -12.598011 -10.815258 10.416897 -2000.9068 0 538300 -2000.9068 -2000.9068 3.3880595 -23.02711 -2.373654 35.564943 -2000.9068 0 538400 -2000.9068 -2000.9068 -0.3865185 -0.16312237 -0.64650505 -0.34992808 -2000.9068 0 538500 -2000.9068 -2000.9068 0.092910951 0.13759061 0.23457439 -0.093432143 -2000.9068 0 538600 -2000.9068 -2000.9068 0.061800216 0.041566306 0.077767747 0.066066596 -2000.9068 0 538700 -2000.9068 -2000.9068 -0.00019126238 0.017720269 -0.019886502 0.0015924461 -2000.9068 0 538800 -2000.9068 -2000.9068 -0.00038281038 -0.00013974705 -0.0001969224 -0.0008117617 -2000.9068 0 538889 -2000.9068 -2000.9068 2.7668085e-06 3.1524375e-06 3.6658971e-06 1.4820909e-06 -2000.9068 0 Loop time of 1.88294 on 1 procs for 930 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.88329202 -2000.9067713 -2000.9067713 Force two-norm initial, final = 8.10095 4.40809e-09 Force max component initial, final = 7.65396 2.63589e-09 Final line search alpha, max atom move = 1 2.63589e-09 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4097 | 1.4097 | 1.4097 | 0.0 | 74.86 Neigh | 0.25054 | 0.25054 | 0.25054 | 0.0 | 13.31 Comm | 0.061088 | 0.061088 | 0.061088 | 0.0 | 3.24 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.05 Other | | 0.1605 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 208 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538889 -2000.961 -2000.961 -348.79376 -496.51427 485.76005 -1035.6271 -2000.961 0 538900 -2000.9611 -2000.9611 85.476214 -88.972216 -65.481478 410.88234 -2000.9611 0 539000 -2000.9612 -2000.9612 -5.0740579 -1.3779166 -5.5141568 -8.3301003 -2000.9612 0 539100 -2000.9612 -2000.9612 0.44306488 1.6853878 1.598917 -1.9551102 -2000.9612 0 539200 -2000.9612 -2000.9612 0.48779781 0.57066507 0.28882165 0.60390671 -2000.9612 0 539238 -2000.9612 -2000.9612 -0.042091479 -0.24676004 -0.56471573 0.68520133 -2000.9612 0 Loop time of 0.651436 on 1 procs for 349 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 = -2000.9609562 -2000.96118204 -2000.96118204 Force two-norm initial, final = 0.935083 0.00072043 Force max component initial, final = 0.744629 0.000492671 Final line search alpha, max atom move = 1 0.000492671 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48273 | 0.48273 | 0.48273 | 0.0 | 74.10 Neigh | 0.088228 | 0.088228 | 0.088228 | 0.0 | 13.54 Comm | 0.024127 | 0.024127 | 0.024127 | 0.0 | 3.70 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.06 Other | | 0.05588 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539238 -2000.4954 -2000.4954 3075.7787 -1374.1814 1421.6634 9179.854 -2000.4954 0 539300 -2000.5112 -2000.5112 -104.40495 31.726614 -180.22416 -164.71731 -2000.5112 0 539400 -2000.5117 -2000.5117 -5.2036562 -5.3017402 -5.7799455 -4.5292829 -2000.5117 0 539500 -2000.5117 -2000.5117 -5.3786377 -12.169506 -0.49722578 -3.4691808 -2000.5117 0 539600 -2000.5117 -2000.5117 1.3570194 1.268319 1.380338 1.4224011 -2000.5117 0 539700 -2000.5117 -2000.5117 -0.055706473 0.28775426 -0.2765851 -0.17828857 -2000.5117 0 539800 -2000.5117 -2000.5117 -0.00072784806 -0.00083516083 -0.00062595278 -0.00072243057 -2000.5117 0 539900 -2000.5117 -2000.5117 -1.5138247e-05 -2.1186346e-05 1.3273805e-06 -2.5555774e-05 -2000.5117 0 540000 -2000.5117 -2000.5117 2.1256351e-07 -1.0940069e-06 7.4851753e-07 9.8317992e-07 -2000.5117 0 540051 -2000.5117 -2000.5117 4.7154573e-08 4.6183108e-08 3.7365352e-08 5.7915259e-08 -2000.5117 0 Loop time of 2.47969 on 1 procs for 813 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 = -2000.49541271 -2000.51170769 -2000.51170769 Force two-norm initial, final = 7.13225 7.68276e-11 Force max component initial, final = 6.60032 4.16393e-11 Final line search alpha, max atom move = 1 4.16393e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9636 | 1.9636 | 1.9636 | 0.0 | 79.19 Neigh | 0.21208 | 0.21208 | 0.21208 | 0.0 | 8.55 Comm | 0.1097 | 0.1097 | 0.1097 | 0.0 | 4.42 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.04 Other | | 0.1932 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 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 : 540051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540051 -1999.6254 -1999.6254 5923.1455 -2063.0872 2173.223 17659.301 -1999.6254 0 540100 -1999.6792 -1999.6792 369.62329 -578.52911 1129.9431 557.45587 -1999.6792 0 540200 -1999.6823 -1999.6823 -222.32521 -184.43529 -120.78966 -361.75068 -1999.6823 0 540300 -1999.6823 -1999.6823 31.141777 -60.0788 111.6448 41.859334 -1999.6823 0 540400 -1999.6823 -1999.6823 4.0295513 9.1727054 -2.2988717 5.2148201 -1999.6823 0 540500 -1999.6823 -1999.6823 7.3614072 4.9569435 6.6121106 10.515168 -1999.6823 0 540600 -1999.6823 -1999.6823 -1.4728628 -2.9146232 -1.444702 -0.059263118 -1999.6823 0 540700 -1999.6823 -1999.6823 -0.84822407 -1.3934546 -0.99714832 -0.15406931 -1999.6823 0 540800 -1999.6823 -1999.6823 0.13556129 0.34540376 0.14594287 -0.084662747 -1999.6823 0 540900 -1999.6823 -1999.6823 0.00029723066 0.00066104842 0.00045149987 -0.00022085631 -1999.6823 0 541000 -1999.6823 -1999.6823 1.6590772e-05 2.1850155e-05 4.1534527e-05 -1.3612365e-05 -1999.6823 0 541100 -1999.6823 -1999.6823 2.4410802e-09 -1.6016791e-07 1.4010908e-07 2.738207e-08 -1999.6823 0 541133 -1999.6823 -1999.6823 -3.6323819e-08 -1.4436118e-07 -3.3237621e-08 6.8627346e-08 -1999.6823 0 Loop time of 3.43634 on 1 procs for 1082 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 = -1999.6254435 -1999.68232546 -1999.68232546 Force two-norm initial, final = 13.6103 1.42653e-10 Force max component initial, final = 12.699 1.03856e-10 Final line search alpha, max atom move = 1 1.03856e-10 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5319 | 2.5319 | 2.5319 | 0.0 | 73.68 Neigh | 0.49606 | 0.49606 | 0.49606 | 0.0 | 14.44 Comm | 0.10262 | 0.10262 | 0.10262 | 0.0 | 2.99 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.03 Other | | 0.3044 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 218 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541133 -1998.5556 -1998.5556 7833.6189 -2178.5894 2615.4661 23063.98 -1998.5556 0 541200 -1998.6457 -1998.6457 162.76599 223.53046 104.05262 160.71491 -1998.6457 0 541300 -1998.647 -1998.647 -1.262095 -29.393923 53.82011 -28.212472 -1998.647 0 541400 -1998.6471 -1998.6471 -6.9157241 -6.5474802 -10.625819 -3.5738727 -1998.6471 0 541500 -1998.6471 -1998.6471 3.4919354 4.3084705 -0.1045437 6.2718795 -1998.6471 0 541600 -1998.6471 -1998.6471 0.17113594 0.29329104 0.00019620405 0.21992058 -1998.6471 0 541700 -1998.6471 -1998.6471 -0.1644108 -0.16552864 -0.21308209 -0.11462168 -1998.6471 0 541800 -1998.6471 -1998.6471 -0.27989623 -0.32524292 -0.32064896 -0.19379679 -1998.6471 0 541900 -1998.6471 -1998.6471 0.013676317 0.16103077 0.040360079 -0.1603619 -1998.6471 0 542000 -1998.6471 -1998.6471 -0.038084747 -0.0068981415 -0.083377236 -0.023978864 -1998.6471 0 542070 -1998.6471 -1998.6471 -0.00058898458 0.0080327962 -0.0041963997 -0.0056033502 -1998.6471 0 Loop time of 2.81836 on 1 procs for 937 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 = -1998.55562071 -1998.6470672 -1998.6470672 Force two-norm initial, final = 17.6913 9.18459e-06 Force max component initial, final = 16.5903 5.78114e-06 Final line search alpha, max atom move = 1 5.78114e-06 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0872 | 2.0872 | 2.0872 | 0.0 | 74.06 Neigh | 0.34193 | 0.34193 | 0.34193 | 0.0 | 12.13 Comm | 0.088536 | 0.088536 | 0.088536 | 0.0 | 3.14 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.03 Other | | 0.2995 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 184 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542070 -1997.4546 -1997.4546 8238.7435 -2607.2409 2593.0527 24730.419 -1997.4546 0 542100 -1997.5512 -1997.5512 -1839.6062 -1466.968 -1997.188 -2054.6625 -1997.5512 0 542200 -1997.5573 -1997.5573 -841.43837 -571.65868 -777.98765 -1174.6688 -1997.5573 0 542300 -1997.5576 -1997.5576 -1.5275725 -44.379621 11.196028 28.600876 -1997.5576 0 542400 -1997.5576 -1997.5576 -3.3609407 188.22243 -153.61858 -44.686676 -1997.5576 0 542500 -1997.5576 -1997.5576 1.9666182 -6.8053533 5.7994902 6.9057177 -1997.5576 0 542600 -1997.5576 -1997.5576 0.068151498 0.012239582 0.082531949 0.10968297 -1997.5576 0 542700 -1997.5576 -1997.5576 0.018013087 0.023189689 -0.00055526473 0.031404838 -1997.5576 0 542800 -1997.5576 -1997.5576 2.13607e-05 6.6230141e-05 -4.1897453e-05 3.9749413e-05 -1997.5576 0 542900 -1997.5576 -1997.5576 5.2983253e-07 5.3020796e-06 -3.6297298e-06 -8.2852282e-08 -1997.5576 0 542957 -1997.5576 -1997.5576 -3.1432291e-08 -4.3982133e-08 -2.7302903e-08 -2.3011838e-08 -1997.5576 0 Loop time of 2.7373 on 1 procs for 887 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.4545857 -1997.55762241 -1997.55762241 Force two-norm initial, final = 18.9666 6.9576e-11 Force max component initial, final = 17.7957 3.1666e-11 Final line search alpha, max atom move = 1 3.1666e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9362 | 1.9362 | 1.9362 | 0.0 | 70.73 Neigh | 0.32421 | 0.32421 | 0.32421 | 0.0 | 11.84 Comm | 0.13713 | 0.13713 | 0.13713 | 0.0 | 5.01 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.04 Other | | 0.3386 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 201 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542957 -1996.4224 -1996.4224 8023.2682 -2492.5828 2410.6905 24151.697 -1996.4224 0 543000 -1996.513 -1996.513 -1102.2392 -1724.4166 711.41297 -2293.7139 -1996.513 0 543100 -1996.5188 -1996.5188 -68.094669 -52.55549 -40.651689 -111.07683 -1996.5188 0 543200 -1996.5188 -1996.5188 8.5679704 -12.731283 14.046859 24.388335 -1996.5188 0 543300 -1996.5188 -1996.5188 3.8299964 7.1487823 7.1296867 -2.7884798 -1996.5188 0 543400 -1996.5188 -1996.5188 -0.88685203 -1.1836333 -0.78324861 -0.69367422 -1996.5188 0 543500 -1996.5188 -1996.5188 0.56540191 0.41616049 0.75857024 0.521475 -1996.5188 0 543600 -1996.5188 -1996.5188 -0.46750261 -0.43834393 -0.36201331 -0.60215061 -1996.5188 0 543700 -1996.5188 -1996.5188 0.1369135 0.24051732 0.20870094 -0.03847777 -1996.5188 0 543800 -1996.5188 -1996.5188 -0.078128871 -0.10790299 -0.098941344 -0.027542279 -1996.5188 0 543900 -1996.5188 -1996.5188 -0.0054433187 -0.0017992483 -0.0047145607 -0.009816147 -1996.5188 0 544000 -1996.5188 -1996.5188 -0.00036731473 -0.00073052906 -0.00032381681 -4.7598303e-05 -1996.5188 0 544100 -1996.5188 -1996.5188 -2.9473633e-08 -7.2824664e-09 -4.5308779e-08 -3.5829653e-08 -1996.5188 0 544135 -1996.5188 -1996.5188 -1.9955899e-08 -3.4153657e-08 -8.9518881e-09 -1.6762151e-08 -1996.5188 0 Loop time of 3.41836 on 1 procs for 1178 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.42243448 -1996.51879456 -1996.51879456 Force two-norm initial, final = 18.4866 5.69e-11 Force max component initial, final = 17.3863 2.45992e-11 Final line search alpha, max atom move = 1 2.45992e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5686 | 2.5686 | 2.5686 | 0.0 | 75.14 Neigh | 0.34416 | 0.34416 | 0.34416 | 0.0 | 10.07 Comm | 0.13368 | 0.13368 | 0.13368 | 0.0 | 3.91 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0092564 | 0.0092564 | 0.0092564 | 0.0 | 0.27 Other | | 0.3624 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 191 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544135 -1995.5136 -1995.5136 7153.3142 -2368.8178 2110.649 21718.111 -1995.5136 0 544200 -1995.5897 -1995.5897 -279.55531 -380.44275 -249.23228 -208.99089 -1995.5897 0 544300 -1995.5915 -1995.5915 44.932904 -143.49177 230.4943 47.796188 -1995.5915 0 544400 -1995.5916 -1995.5916 -53.61911 -96.141738 -80.310176 15.594585 -1995.5916 0 544500 -1995.5916 -1995.5916 -4.5362266 -0.68400258 -1.5757896 -11.348888 -1995.5916 0 544600 -1995.5916 -1995.5916 -0.17789171 0.11824322 -0.57638323 -0.075535116 -1995.5916 0 544690 -1995.5916 -1995.5916 -0.00069573208 -0.00010597286 -0.0013604115 -0.00062081182 -1995.5916 0 Loop time of 1.76479 on 1 procs for 555 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.51355272 -1995.59156454 -1995.59156454 Force two-norm initial, final = 16.626 2.09629e-06 Force max component initial, final = 15.6409 9.80059e-07 Final line search alpha, max atom move = 1 9.80059e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2899 | 1.2899 | 1.2899 | 0.0 | 73.09 Neigh | 0.26567 | 0.26567 | 0.26567 | 0.0 | 15.05 Comm | 0.080895 | 0.080895 | 0.080895 | 0.0 | 4.58 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.03 Other | | 0.1276 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 161 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544690 -1994.7481 -1994.7481 6091.1214 -2041.5734 1742.5611 18572.377 -1994.7481 0 544700 -1994.7939 -1994.7939 2719.0321 5798.5242 681.31623 1677.2559 -1994.7939 0 544800 -1994.8046 -1994.8046 219.86178 136.2578 435.48636 87.841189 -1994.8046 0 544900 -1994.8052 -1994.8052 -5.0872546 0.80664276 -14.4173 -1.6511064 -1994.8052 0 545000 -1994.8052 -1994.8052 -0.83553322 -3.3827826 5.15901 -4.2828271 -1994.8052 0 545100 -1994.8052 -1994.8052 2.1196373 2.3370771 2.7084757 1.3133591 -1994.8052 0 545200 -1994.8052 -1994.8052 0.29005657 -0.90269148 0.44155364 1.3313076 -1994.8052 0 545300 -1994.8052 -1994.8052 0.12649262 -0.11969962 0.092499999 0.40667749 -1994.8052 0 545400 -1994.8052 -1994.8052 0.34357307 0.94797776 0.15512233 -0.072380881 -1994.8052 0 545500 -1994.8052 -1994.8052 -0.036059534 0.068342605 0.020808069 -0.19732928 -1994.8052 0 545600 -1994.8052 -1994.8052 -0.039102387 -0.034741751 -0.029142328 -0.05342308 -1994.8052 0 545700 -1994.8052 -1994.8052 -0.0014918518 -0.0073452076 0.0021696747 0.00069997766 -1994.8052 0 545800 -1994.8052 -1994.8052 -1.3994416e-06 1.1833513e-05 3.5787883e-06 -1.9610626e-05 -1994.8052 0 545819 -1994.8052 -1994.8052 5.3644153e-07 7.2506306e-07 4.1269775e-07 4.7156377e-07 -1994.8052 0 Loop time of 2.84365 on 1 procs for 1129 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 = -1994.74812164 -1994.80524202 -1994.80524202 Force two-norm initial, final = 14.2049 8.61991e-10 Force max component initial, final = 13.3804 5.22571e-10 Final line search alpha, max atom move = 1 5.22571e-10 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1263 | 2.1263 | 2.1263 | 0.0 | 74.77 Neigh | 0.29964 | 0.29964 | 0.29964 | 0.0 | 10.54 Comm | 0.14916 | 0.14916 | 0.14916 | 0.0 | 5.25 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.04 Other | | 0.2671 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 184 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545819 -1994.1358 -1994.1358 4888.2138 -1680.8521 1388.2228 14957.271 -1994.1358 0 545900 -1994.1723 -1994.1723 416.49096 785.59418 792.5802 -328.70149 -1994.1723 0 546000 -1994.1732 -1994.1732 -8.9185626 -26.141082 -70.50155 69.886944 -1994.1732 0 546100 -1994.1732 -1994.1732 -3.3823875 -1.6496729 -3.0710596 -5.4264299 -1994.1732 0 546200 -1994.1732 -1994.1732 3.7111918 3.8213711 5.6756243 1.63658 -1994.1732 0 546300 -1994.1732 -1994.1732 -3.1483288 -4.0935575 -3.4442955 -1.9071332 -1994.1732 0 546400 -1994.1732 -1994.1732 0.20499098 0.19863744 0.3296803 0.086655187 -1994.1732 0 546500 -1994.1732 -1994.1732 0.020300837 0.0031445615 0.039357264 0.018400684 -1994.1732 0 546600 -1994.1732 -1994.1732 2.2828212e-07 0.00025017901 -5.6173976e-05 -0.00019332018 -1994.1732 0 546665 -1994.1732 -1994.1732 -3.797046e-07 -4.7396979e-07 -2.0768227e-07 -4.5746175e-07 -1994.1732 0 Loop time of 1.78383 on 1 procs for 846 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 = -1994.13584146 -1994.17323155 -1994.17323155 Force two-norm initial, final = 11.4375 8.44969e-10 Force max component initial, final = 10.7795 3.41689e-10 Final line search alpha, max atom move = 1 3.41689e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3499 | 1.3499 | 1.3499 | 0.0 | 75.68 Neigh | 0.21152 | 0.21152 | 0.21152 | 0.0 | 11.86 Comm | 0.056061 | 0.056061 | 0.056061 | 0.0 | 3.14 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.05 Other | | 0.1652 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 189 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546665 -1993.6779 -1993.6779 3720.3773 -1313.3515 1046.9643 11427.519 -1993.6779 0 546700 -1993.6978 -1993.6978 -434.20678 35.947556 417.94941 -1756.5173 -1993.6978 0 546800 -1993.6993 -1993.6993 -37.506952 -16.011862 -77.146649 -19.362346 -1993.6993 0 546900 -1993.6993 -1993.6993 -21.752969 -13.436888 -22.316173 -29.505847 -1993.6993 0 547000 -1993.6993 -1993.6993 -4.4595747 -3.3853767 2.1321393 -12.125487 -1993.6993 0 547100 -1993.6993 -1993.6993 -0.41704655 -1.6971409 -0.012245932 0.45824718 -1993.6993 0 547200 -1993.6993 -1993.6993 0.032394653 -0.3001166 0.2195366 0.17776396 -1993.6993 0 547300 -1993.6993 -1993.6993 0.0070586771 0.095568709 -0.14235084 0.06795816 -1993.6993 0 547400 -1993.6993 -1993.6993 -0.0032885168 -0.0073512704 -0.0097130991 0.007198819 -1993.6993 0 547500 -1993.6993 -1993.6993 -0.00017597343 -0.00018484104 -0.00082289017 0.00047981092 -1993.6993 0 547600 -1993.6993 -1993.6993 -7.4433958e-07 -4.2040152e-06 -9.3859118e-07 2.9095877e-06 -1993.6993 0 547666 -1993.6993 -1993.6993 -3.5633631e-08 -4.7890665e-08 -2.8607251e-08 -3.0402978e-08 -1993.6993 0 Loop time of 2.12138 on 1 procs for 1001 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 = -1993.67785027 -1993.69929774 -1993.69929774 Force two-norm initial, final = 8.72177 7.43384e-11 Force max component initial, final = 8.23791 3.45318e-11 Final line search alpha, max atom move = 1 3.45318e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5996 | 1.5996 | 1.5996 | 0.0 | 75.40 Neigh | 0.21727 | 0.21727 | 0.21727 | 0.0 | 10.24 Comm | 0.09041 | 0.09041 | 0.09041 | 0.0 | 4.26 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.05 Other | | 0.2128 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 142 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547666 -1993.3746 -1993.3746 2398.4549 -984.57576 695.22939 7484.7111 -1993.3746 0 547700 -1993.3835 -1993.3835 -389.91768 -767.68672 -480.16795 78.101632 -1993.3835 0 547800 -1993.3841 -1993.3841 6.5663242 43.313996 15.502343 -39.117367 -1993.3841 0 547900 -1993.3841 -1993.3841 -3.2164934 -3.4703707 -4.6611233 -1.5179862 -1993.3841 0 548000 -1993.3841 -1993.3841 -2.6358373 -2.4081126 -4.6972788 -0.80212038 -1993.3841 0 548100 -1993.3841 -1993.3841 0.61233401 0.47927375 1.7371477 -0.3794194 -1993.3841 0 548200 -1993.3841 -1993.3841 0.00083411229 0.0014399891 0.00082985565 0.00023249208 -1993.3841 0 548242 -1993.3841 -1993.3841 0.00031528784 0.0001107076 0.00063134172 0.00020381418 -1993.3841 0 Loop time of 1.73859 on 1 procs for 576 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 = -1993.37464036 -1993.38412851 -1993.38412851 Force two-norm initial, final = 5.72744 7.02436e-07 Force max component initial, final = 5.39675 4.55278e-07 Final line search alpha, max atom move = 1 4.55278e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2976 | 1.2976 | 1.2976 | 0.0 | 74.64 Neigh | 0.1945 | 0.1945 | 0.1945 | 0.0 | 11.19 Comm | 0.070686 | 0.070686 | 0.070686 | 0.0 | 4.07 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.04 Other | | 0.175 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 113 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548242 -1993.2237 -1993.2237 1238.7907 -348.874 335.51219 3729.7338 -1993.2237 0 548300 -1993.226 -1993.226 -40.711227 65.181191 -85.905144 -101.40973 -1993.226 0 548400 -1993.2261 -1993.2261 33.661194 14.841237 -7.9302636 94.07261 -1993.2261 0 548500 -1993.2261 -1993.2261 -6.2355275 -5.0166905 -12.487351 -1.2025412 -1993.2261 0 548600 -1993.2261 -1993.2261 -0.2831774 -0.045966288 0.22773981 -1.0313057 -1993.2261 0 548700 -1993.2261 -1993.2261 0.021336786 0.15017985 -0.10755984 0.021390357 -1993.2261 0 548800 -1993.2261 -1993.2261 0.0067508258 -0.00046716948 0.011177561 0.0095420862 -1993.2261 0 548900 -1993.2261 -1993.2261 9.3147909e-05 0.00041046187 0.0002779202 -0.00040893834 -1993.2261 0 549000 -1993.2261 -1993.2261 1.5218348e-05 2.4247569e-05 1.4281964e-06 1.9979277e-05 -1993.2261 0 549026 -1993.2261 -1993.2261 4.560417e-08 1.520255e-07 8.4810236e-07 -8.6331534e-07 -1993.2261 0 Loop time of 2.60184 on 1 procs for 784 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 = -1993.22365044 -1993.22605843 -1993.22605843 Force two-norm initial, final = 2.84292 8.8544e-10 Force max component initial, final = 2.68965 6.2257e-10 Final line search alpha, max atom move = 1 6.2257e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.992 | 1.992 | 1.992 | 0.0 | 76.56 Neigh | 0.31528 | 0.31528 | 0.31528 | 0.0 | 12.12 Comm | 0.06318 | 0.06318 | 0.06318 | 0.0 | 2.43 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.03 Other | | 0.2304 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 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 : 549026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549026 -1993.2242 -1993.2242 -3.2700762 -35.992166 33.711125 -7.5291874 -1993.2242 0 549065 -1993.2242 -1993.2242 0.043266166 0.0071128244 -0.009463065 0.13214874 -1993.2242 0 Loop time of 0.123976 on 1 procs for 39 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.22424874 -1993.22424928 -1993.22424928 Force two-norm initial, final = 0.0388887 0.00019181 Force max component initial, final = 0.0259572 9.53045e-05 Final line search alpha, max atom move = 1 9.53045e-05 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097581 | 0.097581 | 0.097581 | 0.0 | 78.71 Neigh | 0.0022259 | 0.0022259 | 0.0022259 | 0.0 | 1.80 Comm | 0.0020909 | 0.0020909 | 0.0020909 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Other | | 0.02205 | | | 17.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 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 : 549065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549065 -1993.3767 -1993.3767 -1080.6445 517.61212 -305.47923 -3454.0664 -1993.3767 0 549100 -1993.3787 -1993.3787 221.82334 159.45897 373.80049 132.21056 -1993.3787 0 549200 -1993.3788 -1993.3788 -14.791492 -11.429046 -7.711528 -25.233903 -1993.3788 0 549300 -1993.3788 -1993.3788 0.20856678 8.7871295 0.38427116 -8.5457003 -1993.3788 0 549400 -1993.3788 -1993.3788 0.3994064 2.0728558 5.6909626 -6.5655992 -1993.3788 0 549455 -1993.3788 -1993.3788 -0.092115283 -0.20793944 -0.28134169 0.21293528 -1993.3788 0 Loop time of 1.36692 on 1 procs for 390 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 = -1993.37667973 -1993.3788428 -1993.3788428 Force two-norm initial, final = 2.65037 0.000621727 Force max component initial, final = 2.49104 0.000202889 Final line search alpha, max atom move = 1 0.000202889 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94725 | 0.94725 | 0.94725 | 0.0 | 69.30 Neigh | 0.24705 | 0.24705 | 0.24705 | 0.0 | 18.07 Comm | 0.068071 | 0.068071 | 0.068071 | 0.0 | 4.98 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.03 Other | | 0.104 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549455 -1993.6815 -1993.6815 -2284.1748 849.13436 -686.77859 -7014.8802 -1993.6815 0 549500 -1993.69 -1993.69 -224.48272 -499.60069 -417.69971 243.85223 -1993.69 0 549600 -1993.6904 -1993.6904 4.1115465 10.959827 2.3482649 -0.97345257 -1993.6904 0 549700 -1993.6904 -1993.6904 -3.0737313 -5.3396905 1.6909321 -5.5724355 -1993.6904 0 549800 -1993.6904 -1993.6904 -2.4552395 -0.94475732 -2.3120512 -4.1089101 -1993.6904 0 549900 -1993.6904 -1993.6904 -0.017534954 -0.3175578 0.17529718 0.089655751 -1993.6904 0 550000 -1993.6904 -1993.6904 -0.048287951 0.028228048 -0.21924506 0.046153157 -1993.6904 0 550076 -1993.6904 -1993.6904 0.036703753 -0.033222786 0.0011787576 0.14215529 -1993.6904 0 Loop time of 2.17574 on 1 procs for 621 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 = -1993.68151448 -1993.69038656 -1993.69038656 Force two-norm initial, final = 5.36026 0.000110676 Force max component initial, final = 5.05873 0.000102514 Final line search alpha, max atom move = 1 0.000102514 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5999 | 1.5999 | 1.5999 | 0.0 | 73.54 Neigh | 0.27588 | 0.27588 | 0.27588 | 0.0 | 12.68 Comm | 0.089682 | 0.089682 | 0.089682 | 0.0 | 4.12 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.03 Other | | 0.2094 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550076 -1994.14 -1994.14 -3319.1178 1186.1693 -913.10568 -10230.417 -1994.14 0 550100 -1994.1574 -1994.1574 -2714.1164 -2067.4066 -4245.0118 -1829.9307 -1994.1574 0 550200 -1994.1597 -1994.1597 -15.807676 -54.533451 37.728088 -30.617664 -1994.1597 0 550300 -1994.1597 -1994.1597 -17.370856 -1.3781151 -27.701626 -23.032827 -1994.1597 0 550400 -1994.1597 -1994.1597 1.2133657 -0.91089849 4.348153 0.20284257 -1994.1597 0 550500 -1994.1597 -1994.1597 6.4229056 7.5425639 4.8797163 6.8464366 -1994.1597 0 550600 -1994.1597 -1994.1597 -0.105808 -0.039567901 -0.27620088 -0.0016552167 -1994.1597 0 550700 -1994.1597 -1994.1597 0.017837806 0.019226128 0.056764435 -0.022477145 -1994.1597 0 550800 -1994.1597 -1994.1597 0.0015861157 -0.0024126797 -0.001298842 0.0084698687 -1994.1597 0 550900 -1994.1597 -1994.1597 -1.8402886e-06 -1.396973e-06 -1.1829374e-06 -2.9409553e-06 -1994.1597 0 550909 -1994.1597 -1994.1597 -1.0772555e-06 -1.4341325e-05 -1.227403e-05 2.3383589e-05 -1994.1597 0 Loop time of 2.71504 on 1 procs for 833 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.13998098 -1994.15971257 -1994.15971257 Force two-norm initial, final = 7.81786 2.18133e-08 Force max component initial, final = 7.37656 1.68606e-08 Final line search alpha, max atom move = 1 1.68606e-08 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0646 | 2.0646 | 2.0646 | 0.0 | 76.04 Neigh | 0.19324 | 0.19324 | 0.19324 | 0.0 | 7.12 Comm | 0.13792 | 0.13792 | 0.13792 | 0.0 | 5.08 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.04 Other | | 0.3181 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 126 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550909 -1994.7529 -1994.7529 -4378.7642 1461.3048 -1218.9184 -13378.679 -1994.7529 0 551000 -1994.7867 -1994.7867 -150.93488 -150.86631 -9.0497638 -292.88857 -1994.7867 0 551100 -1994.7871 -1994.7871 -65.599225 -3.1993856 -42.469644 -151.12864 -1994.7871 0 551200 -1994.7871 -1994.7871 27.297082 46.866659 -20.325231 55.349816 -1994.7871 0 551300 -1994.7871 -1994.7871 -0.7336571 -0.19895691 -1.8699357 -0.13207872 -1994.7871 0 551400 -1994.7871 -1994.7871 0.071163153 -0.29969339 0.21154264 0.30164021 -1994.7871 0 551500 -1994.7871 -1994.7871 0.032563399 0.27995044 -0.042394718 -0.13986553 -1994.7871 0 551600 -1994.7871 -1994.7871 -0.20348398 -0.094876814 -0.24431358 -0.27126155 -1994.7871 0 551700 -1994.7871 -1994.7871 0.00072489122 0.0007469528 0.00046939234 0.00095832851 -1994.7871 0 551800 -1994.7871 -1994.7871 2.0253598e-05 5.941526e-06 9.4717914e-06 4.5347478e-05 -1994.7871 0 551900 -1994.7871 -1994.7871 6.5519176e-07 8.7258857e-07 1.8868159e-07 9.0430512e-07 -1994.7871 0 551961 -1994.7871 -1994.7871 -7.3093043e-08 -1.6023154e-07 -4.5363955e-08 -1.3683638e-08 -1994.7871 0 Loop time of 3.80318 on 1 procs for 1052 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 = -1994.75288637 -1994.78713523 -1994.78713523 Force two-norm initial, final = 10.2212 1.52162e-10 Force max component initial, final = 9.64455 1.15474e-10 Final line search alpha, max atom move = 1 1.15474e-10 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7818 | 2.7818 | 2.7818 | 0.0 | 73.14 Neigh | 0.41335 | 0.41335 | 0.41335 | 0.0 | 10.87 Comm | 0.21152 | 0.21152 | 0.21152 | 0.0 | 5.56 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 0.03 Other | | 0.395 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 166 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551961 -1995.518 -1995.518 -5300.9605 1823.439 -1478.3915 -16247.929 -1995.518 0 552000 -1995.5668 -1995.5668 -1083.8797 185.35442 -1465.8634 -1971.1302 -1995.5668 0 552100 -1995.5694 -1995.5694 -95.247778 -97.14743 -217.32108 28.725179 -1995.5694 0 552200 -1995.5696 -1995.5696 7.9955941 -0.31347646 17.245866 7.0543932 -1995.5696 0 552300 -1995.5696 -1995.5696 -0.70636089 -0.070211611 -1.934889 -0.11398206 -1995.5696 0 552400 -1995.5696 -1995.5696 0.66318314 0.79484132 0.59686694 0.59784116 -1995.5696 0 552500 -1995.5696 -1995.5696 -0.53129288 -0.11455228 -0.90059814 -0.57872821 -1995.5696 0 552600 -1995.5696 -1995.5696 -0.0082186908 -0.012029766 -0.003245261 -0.0093810458 -1995.5696 0 552700 -1995.5696 -1995.5696 -4.086938e-05 -0.00011513277 -4.7273026e-05 3.9797657e-05 -1995.5696 0 552800 -1995.5696 -1995.5696 1.694628e-08 7.5165533e-07 4.2421443e-07 -1.1250309e-06 -1995.5696 0 552892 -1995.5696 -1995.5696 2.3434898e-08 8.3928087e-08 -4.0797658e-08 2.7174265e-08 -1995.5696 0 Loop time of 2.38475 on 1 procs for 931 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 = -1995.51800078 -1995.5696454 -1995.5696454 Force two-norm initial, final = 12.4217 1.11552e-10 Force max component initial, final = 11.7098 6.04631e-11 Final line search alpha, max atom move = 1 6.04631e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6525 | 1.6525 | 1.6525 | 0.0 | 69.29 Neigh | 0.45171 | 0.45171 | 0.45171 | 0.0 | 18.94 Comm | 0.074308 | 0.074308 | 0.074308 | 0.0 | 3.12 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.04 Other | | 0.2049 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 186 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552892 -1996.4236 -1996.4236 -6095.7824 2015.7738 -1697.9754 -18605.146 -1996.4236 0 552900 -1996.4712 -1996.4712 -908.66036 -1402.496 300.98589 -1624.471 -1996.4712 0 553000 -1996.4927 -1996.4927 247.8405 -86.604845 958.0335 -127.90715 -1996.4927 0 553100 -1996.4933 -1996.4933 -30.037229 -54.835852 -89.815175 54.539339 -1996.4933 0 553200 -1996.4933 -1996.4933 -32.543009 53.950952 -122.2131 -29.366884 -1996.4933 0 553300 -1996.4933 -1996.4933 3.4374067 14.443022 -13.346063 9.2152612 -1996.4933 0 553400 -1996.4933 -1996.4933 1.4354556 0.39344723 1.6868456 2.2260741 -1996.4933 0 553500 -1996.4933 -1996.4933 -0.19554896 1.4916084 0.11061378 -2.1888691 -1996.4933 0 553600 -1996.4933 -1996.4933 0.23982014 -0.20626271 0.17574768 0.74997545 -1996.4933 0 553700 -1996.4933 -1996.4933 0.020817131 -0.0010638247 0.013342361 0.050172858 -1996.4933 0 553800 -1996.4933 -1996.4933 0.0022342801 -0.040239374 -0.0060318757 0.05297409 -1996.4933 0 553900 -1996.4933 -1996.4933 0.027255226 0.033084372 0.02651363 0.022167675 -1996.4933 0 554000 -1996.4933 -1996.4933 -0.0053839924 0.0019843274 -0.0073662475 -0.010770057 -1996.4933 0 554100 -1996.4933 -1996.4933 -0.0010696784 -0.0035179855 -0.0015358121 0.0018447624 -1996.4933 0 554200 -1996.4933 -1996.4933 -0.0058533479 -0.0071752027 -0.0036905459 -0.0066942952 -1996.4933 0 554300 -1996.4933 -1996.4933 0.0029875521 0.0032724599 0.0033595988 0.0023305977 -1996.4933 0 554400 -1996.4933 -1996.4933 7.8957755e-06 6.1003565e-06 7.4315971e-06 1.0155373e-05 -1996.4933 0 554500 -1996.4933 -1996.4933 5.7888546e-08 2.1437813e-07 5.5202565e-09 -4.6232745e-08 -1996.4933 0 554575 -1996.4933 -1996.4933 3.1632042e-08 -1.7612592e-08 5.9425821e-08 5.3082897e-08 -1996.4933 0 Loop time of 3.83601 on 1 procs for 1683 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 = -1996.42362914 -1996.49330427 -1996.49330427 Force two-norm initial, final = 14.232 9.2077e-11 Force max component initial, final = 13.4042 4.27996e-11 Final line search alpha, max atom move = 1 4.27996e-11 Iterations, force evaluations = 1683 3366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8474 | 2.8474 | 2.8474 | 0.0 | 74.23 Neigh | 0.46446 | 0.46446 | 0.46446 | 0.0 | 12.11 Comm | 0.14143 | 0.14143 | 0.14143 | 0.0 | 3.69 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.01 Modify | 0.0017705 | 0.0017705 | 0.0017705 | 0.0 | 0.05 Other | | 0.3805 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 272 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554575 -1997.4436 -1997.4436 -6761.5354 2112.9407 -1853.5547 -20543.992 -1997.4436 0 554600 -1997.5211 -1997.5211 2791.6641 2458.7555 2148.8992 3767.3376 -1997.5211 0 554700 -1997.5289 -1997.5289 -11.770489 -83.586792 -186.1055 234.38082 -1997.5289 0 554800 -1997.529 -1997.529 24.514116 -11.088374 39.712217 44.918506 -1997.529 0 554900 -1997.529 -1997.529 4.1545225 17.121422 -4.9089332 0.25107925 -1997.529 0 555000 -1997.529 -1997.529 14.383823 -1.0065118 25.290771 18.86721 -1997.529 0 555100 -1997.529 -1997.529 1.801615 4.0142681 -1.0074124 2.3979894 -1997.529 0 555162 -1997.529 -1997.529 0.058384678 0.25702685 0.11257805 -0.19445086 -1997.529 0 Loop time of 1.93363 on 1 procs for 587 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 = -1997.44361222 -1997.52904389 -1997.52904389 Force two-norm initial, final = 15.7007 0.000336992 Force max component initial, final = 14.7955 0.000185013 Final line search alpha, max atom move = 1 0.000185013 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3266 | 1.3266 | 1.3266 | 0.0 | 68.61 Neigh | 0.37676 | 0.37676 | 0.37676 | 0.0 | 19.48 Comm | 0.061537 | 0.061537 | 0.061537 | 0.0 | 3.18 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.03 Other | | 0.1679 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 238 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555162 -1998.5257 -1998.5257 -7097.3246 2035.4822 -2199.7089 -21127.747 -1998.5257 0 555200 -1998.6109 -1998.6109 -1637.7734 -903.92205 -200.26128 -3809.1368 -1998.6109 0 555300 -1998.6179 -1998.6179 55.215633 30.431797 90.591625 44.623477 -1998.6179 0 555400 -1998.618 -1998.618 -6.5548727 -8.0338524 -5.5217016 -6.1090641 -1998.618 0 555500 -1998.618 -1998.618 -3.0124408 7.2960897 -6.3214959 -10.011916 -1998.618 0 555600 -1998.618 -1998.618 -0.062298637 -0.97998371 -0.15769345 0.95078125 -1998.618 0 555700 -1998.618 -1998.618 0.025061169 0.25436296 -0.08338466 -0.095794793 -1998.618 0 555705 -1998.618 -1998.618 -0.2798069 -0.13774467 -0.297733 -0.40394303 -1998.618 0 Loop time of 1.39292 on 1 procs for 543 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.52569678 -1998.6179773 -1998.6179773 Force two-norm initial, final = 16.1694 0.000375112 Force max component initial, final = 15.2097 0.000290813 Final line search alpha, max atom move = 1 0.000290813 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90947 | 0.90947 | 0.90947 | 0.0 | 65.29 Neigh | 0.31061 | 0.31061 | 0.31061 | 0.0 | 22.30 Comm | 0.050985 | 0.050985 | 0.050985 | 0.0 | 3.66 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.05 Other | | 0.121 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 224 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555705 -1999.5744 -1999.5744 -6733.5305 1918.2029 -2285.0414 -19833.753 -1999.5744 0 555800 -1999.6564 -1999.6564 -60.534742 23.351152 -185.78012 -19.175256 -1999.6564 0 555900 -1999.6571 -1999.6571 6.8666766 4.29199 14.117632 2.1904074 -1999.6571 0 556000 -1999.6571 -1999.6571 5.2701113 27.485551 -22.832713 11.157496 -1999.6571 0 556100 -1999.6571 -1999.6571 -0.60770747 -0.23880839 -0.6635663 -0.92074772 -1999.6571 0 556163 -1999.6571 -1999.6571 -0.042714072 -0.93408239 -0.21016096 1.0161011 -1999.6571 0 Loop time of 1.02554 on 1 procs for 458 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 = -1999.5744397 -1999.65712249 -1999.65712249 Force two-norm initial, final = 15.212 0.00123607 Force max component initial, final = 14.2723 0.000731232 Final line search alpha, max atom move = 1 0.000731232 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72866 | 0.72866 | 0.72866 | 0.0 | 71.05 Neigh | 0.167 | 0.167 | 0.167 | 0.0 | 16.28 Comm | 0.042482 | 0.042482 | 0.042482 | 0.0 | 4.14 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.05 Other | | 0.08678 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 150 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556163 -2000.4417 -2000.4417 -5472.7584 1635.4011 -1953.8451 -16099.831 -2000.4417 0 556200 -2000.4922 -2000.4922 1579.7514 1236.04 4231.465 -728.25085 -2000.4922 0 556300 -2000.4955 -2000.4955 21.59913 65.009156 0.3269996 -0.53876707 -2000.4955 0 556400 -2000.4955 -2000.4955 28.257941 -82.240766 -44.73551 211.7501 -2000.4955 0 556500 -2000.4956 -2000.4956 2.7395947 -7.6623109 2.8951674 12.985928 -2000.4956 0 556600 -2000.4956 -2000.4956 -0.98174833 -6.8451211 1.9031165 1.9967596 -2000.4956 0 556700 -2000.4956 -2000.4956 0.019434383 0.091569461 -0.093730871 0.060464558 -2000.4956 0 556769 -2000.4956 -2000.4956 0.010393096 -0.031545485 0.024863759 0.037861013 -2000.4956 0 Loop time of 1.83035 on 1 procs for 606 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 = -2000.44165088 -2000.49555357 -2000.49555357 Force two-norm initial, final = 12.3626 4.1686e-05 Force max component initial, final = 11.581 2.72362e-05 Final line search alpha, max atom move = 1 2.72362e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1834 | 1.1834 | 1.1834 | 0.0 | 64.65 Neigh | 0.44376 | 0.44376 | 0.44376 | 0.0 | 24.24 Comm | 0.064311 | 0.064311 | 0.064311 | 0.0 | 3.51 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.04 Other | | 0.1379 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 198 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556769 -2000.9423 -2000.9423 -3000.3161 1265.1939 -1338.7458 -8927.3963 -2000.9423 0 556800 -2000.9574 -2000.9574 889.85282 119.73519 3038.4785 -488.65528 -2000.9574 0 556900 -2000.9589 -2000.9589 29.67412 -50.70535 -13.251109 152.97882 -2000.9589 0 557000 -2000.959 -2000.959 -2.2024581 -0.98209977 -3.6186495 -2.006625 -2000.959 0 557100 -2000.959 -2000.959 -6.4583828 -8.0240078 -3.8679613 -7.4831792 -2000.959 0 557200 -2000.959 -2000.959 -0.039804023 0.56166688 -0.030705409 -0.65037354 -2000.959 0 557300 -2000.959 -2000.959 -0.48404257 -0.09445404 -0.44383877 -0.91383491 -2000.959 0 557400 -2000.959 -2000.959 -0.077496933 -0.20327675 -0.068260996 0.039046944 -2000.959 0 557500 -2000.959 -2000.959 0.013370489 -0.18794861 0.23425938 -0.0061992973 -2000.959 0 557600 -2000.959 -2000.959 0.029087736 0.074886939 -0.0067862641 0.019162532 -2000.959 0 557700 -2000.959 -2000.959 0.00049478836 0.0019779418 -0.0015781323 0.0010845555 -2000.959 0 557800 -2000.959 -2000.959 9.9621664e-05 0.00021356048 -0.00067557429 0.0007608788 -2000.959 0 557900 -2000.959 -2000.959 4.1833137e-10 -4.9528013e-07 -2.9576025e-07 7.9229538e-07 -2000.959 0 557949 -2000.959 -2000.959 -5.6395761e-08 8.4872365e-08 7.7808276e-08 -3.3186792e-07 -2000.959 0 Loop time of 3.23458 on 1 procs for 1180 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 = -2000.94232572 -2000.95897139 -2000.95897139 Force two-norm initial, final = 6.92156 3.31343e-10 Force max component initial, final = 6.41978 2.3866e-10 Final line search alpha, max atom move = 1 2.3866e-10 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2592 | 2.2592 | 2.2592 | 0.0 | 69.85 Neigh | 0.48803 | 0.48803 | 0.48803 | 0.0 | 15.09 Comm | 0.15704 | 0.15704 | 0.15704 | 0.0 | 4.85 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.01 Modify | 0.0014699 | 0.0014699 | 0.0014699 | 0.0 | 0.05 Other | | 0.3285 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 198 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557949 -2000.9204 -2000.9204 270.91636 604.99389 -497.24858 705.00377 -2000.9204 0 558000 -2000.9205 -2000.9205 -9.4668998 -7.5556138 -11.112647 -9.732438 -2000.9205 0 558100 -2000.9205 -2000.9205 -0.48176072 -0.19181599 -0.1794439 -1.0740223 -2000.9205 0 558200 -2000.9205 -2000.9205 -0.0048276408 0.01140856 -0.00074454544 -0.025146936 -2000.9205 0 558300 -2000.9205 -2000.9205 0.002732109 -0.0016664328 0.0042949508 0.0055678091 -2000.9205 0 558313 -2000.9205 -2000.9205 0.002454395 0.0035348208 0.0046625804 -0.00083421629 -2000.9205 0 Loop time of 0.858681 on 1 procs for 364 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 = -2000.92044273 -2000.92054439 -2000.92054439 Force two-norm initial, final = 0.777014 5.22652e-06 Force max component initial, final = 0.506897 3.35249e-06 Final line search alpha, max atom move = 1 3.35249e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70278 | 0.70278 | 0.70278 | 0.0 | 81.84 Neigh | 0.057227 | 0.057227 | 0.057227 | 0.0 | 6.66 Comm | 0.034199 | 0.034199 | 0.034199 | 0.0 | 3.98 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.05 Other | | 0.06398 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 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 : 558313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558313 -2000.356 -2000.356 3892.9561 -30.238072 500.85942 11208.247 -2000.356 0 558400 -2000.3794 -2000.3794 47.93203 -111.87537 175.32972 80.341747 -2000.3794 0 558500 -2000.3795 -2000.3795 2.9741882 -4.1422209 -1.2865967 14.351382 -2000.3795 0 558600 -2000.3795 -2000.3795 -12.787408 -26.125812 -2.1905409 -10.045871 -2000.3795 0 558700 -2000.3795 -2000.3795 -0.35915868 -0.23896072 0.27790445 -1.1164198 -2000.3795 0 558784 -2000.3795 -2000.3795 0.10687651 0.19310818 0.19035763 -0.062836289 -2000.3795 0 Loop time of 1.20366 on 1 procs for 471 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 = -2000.35602977 -2000.37947215 -2000.37947215 Force two-norm initial, final = 8.53132 0.000236528 Force max component initial, final = 8.05882 0.000138882 Final line search alpha, max atom move = 1 0.000138882 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9227 | 0.9227 | 0.9227 | 0.0 | 76.66 Neigh | 0.13669 | 0.13669 | 0.13669 | 0.0 | 11.36 Comm | 0.035765 | 0.035765 | 0.035765 | 0.0 | 2.97 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.04 Other | | 0.1079 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 114 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558784 -1999.391 -1999.391 6669.8609 -1010.5943 1298.1523 19722.025 -1999.391 0 558800 -1999.4509 -1999.4509 -1051.8654 285.20794 -1644.6538 -1796.1504 -1999.4509 0 558900 -1999.4605 -1999.4605 147.0928 429.11925 29.480301 -17.321154 -1999.4605 0 559000 -1999.4609 -1999.4609 7.6393828 33.859345 -4.6568028 -6.284394 -1999.4609 0 559100 -1999.4609 -1999.4609 1.0147852 1.6973018 1.9371076 -0.59005388 -1999.4609 0 559200 -1999.4609 -1999.4609 1.2524359 1.2202447 1.3396264 1.1974366 -1999.4609 0 559300 -1999.4609 -1999.4609 -0.65058529 -1.5052854 -0.31818354 -0.12828696 -1999.4609 0 559400 -1999.4609 -1999.4609 -0.017021316 -0.011383679 -0.014920214 -0.024760056 -1999.4609 0 559500 -1999.4609 -1999.4609 0.00053333578 0.00063439493 0.0003024636 0.00066314879 -1999.4609 0 559579 -1999.4609 -1999.4609 8.9943853e-09 3.8405253e-09 7.9011524e-09 1.5241478e-08 -1999.4609 0 Loop time of 2.1974 on 1 procs for 795 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 = -1999.39098386 -1999.46089217 -1999.46089217 Force two-norm initial, final = 15.0505 6.22407e-11 Force max component initial, final = 14.1829 1.51013e-11 Final line search alpha, max atom move = 1 1.51013e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5868 | 1.5868 | 1.5868 | 0.0 | 72.21 Neigh | 0.35717 | 0.35717 | 0.35717 | 0.0 | 16.25 Comm | 0.080093 | 0.080093 | 0.080093 | 0.0 | 3.64 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.04 Other | | 0.1721 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 193 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 : 559579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559579 -1998.2339 -1998.2339 8413.1272 -1536.2209 1724.2972 25051.305 -1998.2339 0 559600 -1998.3297 -1998.3297 -425.47095 64.568531 -537.40445 -803.57694 -1998.3297 0 559700 -1998.3409 -1998.3409 -121.12209 -81.972496 -342.36546 60.971702 -1998.3409 0 559800 -1998.3413 -1998.3413 -19.265111 -40.262483 33.685632 -51.218482 -1998.3413 0 559900 -1998.3413 -1998.3413 5.2980877 7.0497687 7.1415422 1.7029523 -1998.3413 0 560000 -1998.3413 -1998.3413 0.59959228 0.37895904 0.66013908 0.75967872 -1998.3413 0 560100 -1998.3413 -1998.3413 0.17043471 -1.2458602 0.67485963 1.0823047 -1998.3413 0 560200 -1998.3413 -1998.3413 0.0042745184 -0.00040277162 0.017989635 -0.0047633084 -1998.3413 0 560300 -1998.3413 -1998.3413 1.3479387e-05 6.3200515e-06 9.6832347e-05 -6.2714237e-05 -1998.3413 0 560398 -1998.3413 -1998.3413 9.5918351e-08 1.064297e-07 5.7764102e-08 1.2356126e-07 -1998.3413 0 Loop time of 2.35746 on 1 procs for 819 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 = -1998.23385322 -1998.34132873 -1998.34132873 Force two-norm initial, final = 19.1087 1.79509e-10 Force max component initial, final = 18.0212 8.88804e-11 Final line search alpha, max atom move = 1 8.88804e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5842 | 1.5842 | 1.5842 | 0.0 | 67.20 Neigh | 0.46496 | 0.46496 | 0.46496 | 0.0 | 19.72 Comm | 0.085381 | 0.085381 | 0.085381 | 0.0 | 3.62 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.04 Other | | 0.2217 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 212 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560398 -1997.0533 -1997.0533 8949.165 -1949.4808 1931.2175 26865.758 -1997.0533 0 560400 -1997.0624 -1997.0624 1391.6411 5268.1184 4314.8898 -5408.0849 -1997.0624 0 560500 -1997.1709 -1997.1709 -302.41855 -727.58641 258.57317 -438.24242 -1997.1709 0 560600 -1997.1732 -1997.1732 82.602807 56.048967 69.458313 122.30114 -1997.1732 0 560700 -1997.1733 -1997.1733 -12.693123 -8.6801261 -28.178282 -1.2209604 -1997.1733 0 560800 -1997.1733 -1997.1733 2.5395248 -3.281631 8.4167552 2.4834502 -1997.1733 0 560900 -1997.1733 -1997.1733 0.27029655 -0.74550922 0.50467266 1.0517262 -1997.1733 0 561000 -1997.1733 -1997.1733 0.60120193 -1.0637034 1.0498074 1.8175018 -1997.1733 0 561100 -1997.1733 -1997.1733 0.098042244 0.042383814 0.17419373 0.077549189 -1997.1733 0 561200 -1997.1733 -1997.1733 0.0023390315 -0.0013130632 0.00010081405 0.0082293436 -1997.1733 0 561300 -1997.1733 -1997.1733 5.6175686e-06 -2.2296813e-05 3.7608661e-05 1.5408574e-06 -1997.1733 0 561400 -1997.1733 -1997.1733 2.4548554e-06 2.1700244e-06 2.372087e-06 2.8224549e-06 -1997.1733 0 561473 -1997.1733 -1997.1733 -1.6546355e-08 2.8157058e-08 8.6433967e-09 -8.6439521e-08 -1997.1733 0 Loop time of 2.87344 on 1 procs for 1075 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 = -1997.05329193 -1997.17325818 -1997.17325818 Force two-norm initial, final = 20.4936 7.86672e-11 Force max component initial, final = 19.3345 6.22043e-11 Final line search alpha, max atom move = 1 6.22043e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2616 | 2.2616 | 2.2616 | 0.0 | 78.71 Neigh | 0.26319 | 0.26319 | 0.26319 | 0.0 | 9.16 Comm | 0.10125 | 0.10125 | 0.10125 | 0.0 | 3.52 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.01 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.04 Other | | 0.2459 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 167 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561473 -1996.5902 -1996.5902 4101.1056 946.7245 -1014.6904 12371.283 -1996.5902 0 561500 -1996.6144 -1996.6144 48.172532 49.609571 -86.491958 181.39998 -1996.6144 0 561600 -1996.6169 -1996.6169 17.194114 27.949955 19.833221 3.7991656 -1996.6169 0 561700 -1996.617 -1996.617 5.6578277 4.2104821 4.0867851 8.676216 -1996.617 0 561800 -1996.617 -1996.617 3.7953177 10.039612 0.8605932 0.48574753 -1996.617 0 561900 -1996.617 -1996.617 -0.12810071 -0.25424952 -0.16113398 0.031081365 -1996.617 0 562000 -1996.617 -1996.617 -0.0001328849 1.0446144e-05 -0.00020016734 -0.00020893349 -1996.617 0 562077 -1996.617 -1996.617 1.6470826e-06 1.5536649e-07 -5.6341679e-06 1.0420049e-05 -1996.617 0 Loop time of 1.26563 on 1 procs for 604 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 = -1996.59024414 -1996.617008 -1996.617008 Force two-norm initial, final = 9.43998 1.3428e-08 Force max component initial, final = 8.9072 7.50218e-09 Final line search alpha, max atom move = 1 7.50218e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9049 | 0.9049 | 0.9049 | 0.0 | 71.50 Neigh | 0.1875 | 0.1875 | 0.1875 | 0.0 | 14.81 Comm | 0.048048 | 0.048048 | 0.048048 | 0.0 | 3.80 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.05 Other | | 0.1244 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 146 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562077 -1995.3685 -1995.3685 8752.6354 -2070.9001 1466.1936 26862.613 -1995.3685 0 562100 -1995.4736 -1995.4736 488.70135 23.267903 384.32334 1058.5128 -1995.4736 0 562200 -1995.486 -1995.486 -16.63199 76.948766 -137.29615 10.451411 -1995.486 0 562300 -1995.486 -1995.486 -8.4785292 -8.7430255 -42.074921 25.382359 -1995.486 0 562400 -1995.486 -1995.486 7.4877228 2.7262294 -0.33096425 20.067903 -1995.486 0 562500 -1995.486 -1995.486 -4.0795295 -3.3075786 -1.4718748 -7.459135 -1995.486 0 562600 -1995.486 -1995.486 2.0692216 4.7536558 -2.3797767 3.8337859 -1995.486 0 562700 -1995.486 -1995.486 -0.030958579 -0.2730052 -0.10098218 0.28111164 -1995.486 0 562800 -1995.486 -1995.486 -0.00050874546 0.0022889752 0.0017927282 -0.0056079397 -1995.486 0 562900 -1995.486 -1995.486 1.2040989e-05 2.0836924e-05 3.0182211e-06 1.2267823e-05 -1995.486 0 563000 -1995.486 -1995.486 4.7095246e-07 2.1269592e-07 7.6767231e-07 4.3248914e-07 -1995.486 0 563031 -1995.486 -1995.486 -6.9771768e-08 -2.8090811e-07 5.3963278e-08 1.7629529e-08 -1995.486 0 Loop time of 3.25514 on 1 procs for 954 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 = -1995.36853314 -1995.48602512 -1995.48602512 Force two-norm initial, final = 20.4544 2.10517e-10 Force max component initial, final = 19.3451 2.02408e-10 Final line search alpha, max atom move = 1 2.02408e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4326 | 2.4326 | 2.4326 | 0.0 | 74.73 Neigh | 0.36365 | 0.36365 | 0.36365 | 0.0 | 11.17 Comm | 0.10972 | 0.10972 | 0.10972 | 0.0 | 3.37 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.03 Other | | 0.3478 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 187 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563031 -1994.3919 -1994.3919 7805.8481 -2060.9095 1423.6271 24054.827 -1994.3919 0 563100 -1994.4845 -1994.4845 284.10513 144.98482 530.38411 176.94645 -1994.4845 0 563200 -1994.4861 -1994.4861 29.195749 -52.893304 13.610091 126.87046 -1994.4861 0 563300 -1994.4861 -1994.4861 -3.9010901 -5.2377682 -0.62419548 -5.8413065 -1994.4861 0 563400 -1994.4861 -1994.4861 -0.14881729 -0.37781835 1.3460891 -1.4147226 -1994.4861 0 563500 -1994.4861 -1994.4861 -0.2413152 -0.50548564 0.20890778 -0.42736774 -1994.4861 0 563547 -1994.4861 -1994.4861 0.046535379 -0.022035379 0.12532692 0.036314597 -1994.4861 0 Loop time of 1.95982 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 = -1994.39189233 -1994.48610848 -1994.48610848 Force two-norm initial, final = 18.3227 0.000115425 Force max component initial, final = 17.331 9.03292e-05 Final line search alpha, max atom move = 1 9.03292e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3437 | 1.3437 | 1.3437 | 0.0 | 68.56 Neigh | 0.4114 | 0.4114 | 0.4114 | 0.0 | 20.99 Comm | 0.068265 | 0.068265 | 0.068265 | 0.0 | 3.48 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.03 Other | | 0.1358 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 183 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563547 -1993.5685 -1993.5685 6733.5275 -1864.3305 1219.8206 20845.092 -1993.5685 0 563600 -1993.6354 -1993.6354 674.59457 -145.96832 928.31915 1241.4329 -1993.6354 0 563700 -1993.6381 -1993.6381 23.211995 25.695793 29.758332 14.181859 -1993.6381 0 563800 -1993.6382 -1993.6382 -6.5199823 -4.2311909 -7.6093074 -7.7194487 -1993.6382 0 563900 -1993.6382 -1993.6382 -2.3739704 9.7083503 -8.4869843 -8.3432773 -1993.6382 0 564000 -1993.6382 -1993.6382 0.090140146 0.032059726 0.091071677 0.14728903 -1993.6382 0 564100 -1993.6382 -1993.6382 1.7599601e-05 -0.00058281958 -6.6801967e-05 0.00070242035 -1993.6382 0 564200 -1993.6382 -1993.6382 3.2531676e-07 -2.1535897e-07 1.774461e-06 -5.8315177e-07 -1993.6382 0 564225 -1993.6382 -1993.6382 -8.7069922e-06 -9.776391e-06 -5.8205224e-06 -1.0524063e-05 -1993.6382 0 Loop time of 2.41019 on 1 procs for 678 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 = -1993.56847762 -1993.63823421 -1993.63823421 Force two-norm initial, final = 15.8565 1.12522e-08 Force max component initial, final = 15.0249 7.58551e-09 Final line search alpha, max atom move = 1 7.58551e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6167 | 1.6167 | 1.6167 | 0.0 | 67.08 Neigh | 0.43031 | 0.43031 | 0.43031 | 0.0 | 17.85 Comm | 0.11328 | 0.11328 | 0.11328 | 0.0 | 4.70 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.03 Other | | 0.2489 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 201 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564225 -1992.901 -1992.901 5413.1531 -1632.9189 959.03423 16913.344 -1992.901 0 564300 -1992.9471 -1992.9471 -449.71282 -125.01667 -536.40713 -687.71466 -1992.9471 0 564400 -1992.9478 -1992.9478 1.8293753 6.5647656 -9.1638711 8.0872314 -1992.9478 0 564500 -1992.9478 -1992.9478 -4.6961503 5.2118123 3.6919582 -22.992221 -1992.9478 0 564600 -1992.9478 -1992.9478 3.4598629 1.9571324 0.92712757 7.4953286 -1992.9478 0 564700 -1992.9478 -1992.9478 0.37449887 0.63762497 0.2170433 0.26882833 -1992.9478 0 564800 -1992.9478 -1992.9478 0.13463394 0.09923547 0.2280358 0.07663056 -1992.9478 0 564900 -1992.9478 -1992.9478 0.01690759 -0.083532077 0.10046395 0.033790894 -1992.9478 0 565000 -1992.9478 -1992.9478 -0.00013069271 -0.00055223957 -0.00099519929 0.0011553607 -1992.9478 0 565100 -1992.9478 -1992.9478 -1.6605786e-05 9.213685e-06 -0.00017102274 0.00011199169 -1992.9478 0 565200 -1992.9478 -1992.9478 7.8371672e-08 -1.9149337e-07 4.7752648e-07 -5.0918097e-08 -1992.9478 0 565208 -1992.9478 -1992.9478 7.9135211e-08 9.2270362e-08 5.191618e-08 9.3219091e-08 -1992.9478 0 Loop time of 3.26047 on 1 procs for 983 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 = -1992.9009593 -1992.94781184 -1992.94781184 Force two-norm initial, final = 12.8743 1.46819e-10 Force max component initial, final = 12.1955 6.72158e-11 Final line search alpha, max atom move = 1 6.72158e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5006 | 2.5006 | 2.5006 | 0.0 | 76.70 Neigh | 0.39841 | 0.39841 | 0.39841 | 0.0 | 12.22 Comm | 0.079564 | 0.079564 | 0.079564 | 0.0 | 2.44 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.03 Other | | 0.2806 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 161 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565208 -1992.3865 -1992.3865 4158.5513 -1304.1249 717.07763 13062.701 -1992.3865 0 565300 -1992.4147 -1992.4147 116.20783 31.225411 175.63496 141.76313 -1992.4147 0 565400 -1992.4148 -1992.4148 -26.932941 -71.15631 -64.791399 55.148886 -1992.4148 0 565500 -1992.4148 -1992.4148 -14.213065 17.717357 -35.609596 -24.746958 -1992.4148 0 565600 -1992.4148 -1992.4148 -0.82076233 -1.241973 0.089881166 -1.3101951 -1992.4148 0 565700 -1992.4148 -1992.4148 -0.078289009 -0.11673135 -0.048542974 -0.069592703 -1992.4148 0 565800 -1992.4148 -1992.4148 0.027929565 0.038015511 0.02569774 0.020075444 -1992.4148 0 565900 -1992.4148 -1992.4148 0.00038688004 0.007001789 -0.0020407922 -0.0038003567 -1992.4148 0 566000 -1992.4148 -1992.4148 2.8749484e-06 -6.9671777e-06 -3.1680079e-06 1.8760031e-05 -1992.4148 0 566100 -1992.4148 -1992.4148 -5.7472527e-09 -8.9201709e-08 -4.7514103e-09 7.6711361e-08 -1992.4148 0 566200 -1992.4148 -1992.4148 -1.3027367e-08 -7.4248245e-09 -4.9064284e-08 1.7407007e-08 -1992.4148 0 566205 -1992.4148 -1992.4148 -1.590856e-08 -6.7702439e-09 -3.2496506e-08 -8.4589294e-09 -1992.4148 0 Loop time of 3.39888 on 1 procs for 997 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 = -1992.38649441 -1992.41476458 -1992.41476458 Force two-norm initial, final = 9.94115 3.48334e-11 Force max component initial, final = 9.42186 2.34443e-11 Final line search alpha, max atom move = 1 2.34443e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4995 | 2.4995 | 2.4995 | 0.0 | 73.54 Neigh | 0.32206 | 0.32206 | 0.32206 | 0.0 | 9.48 Comm | 0.080012 | 0.080012 | 0.080012 | 0.0 | 2.35 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.013783 | 0.013783 | 0.013783 | 0.0 | 0.41 Other | | 0.4833 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 160 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566205 -1992.0226 -1992.0226 2861.3606 -1118.9553 501.42046 9201.6166 -1992.0226 0 566300 -1992.0367 -1992.0367 43.613231 73.702397 -6.2940429 63.431338 -1992.0367 0 566400 -1992.0368 -1992.0368 -49.268271 -55.01351 -18.38215 -74.409153 -1992.0368 0 566500 -1992.0368 -1992.0368 1.3665937 -6.8751328 21.393374 -10.41846 -1992.0368 0 566600 -1992.0368 -1992.0368 -0.42479158 -0.58931568 -0.25271004 -0.43234903 -1992.0368 0 566700 -1992.0368 -1992.0368 0.00027308355 -8.4808636e-05 0.00041018337 0.0004938759 -1992.0368 0 566800 -1992.0368 -1992.0368 2.3220969e-09 -9.6109618e-08 1.1758683e-07 -1.4510923e-08 -1992.0368 0 566892 -1992.0368 -1992.0368 -5.2683487e-09 1.1885454e-07 1.0328181e-08 -1.4498777e-07 -1992.0368 0 Loop time of 1.96855 on 1 procs for 687 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.02256645 -1992.03683427 -1992.03683427 Force two-norm initial, final = 7.0172 1.37762e-10 Force max component initial, final = 6.63856 1.04602e-10 Final line search alpha, max atom move = 1 1.04602e-10 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4066 | 1.4066 | 1.4066 | 0.0 | 71.46 Neigh | 0.29534 | 0.29534 | 0.29534 | 0.0 | 15.00 Comm | 0.083559 | 0.083559 | 0.083559 | 0.0 | 4.24 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.04 Other | | 0.1822 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 152 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566892 -1991.8058 -1991.8058 1848.5029 -429.06894 355.12089 5619.4569 -1991.8058 0 566900 -1991.8093 -1991.8093 -1828.6242 -1635.8413 -3170.4412 -679.59021 -1991.8093 0 567000 -1991.811 -1991.811 -30.325154 -99.658944 -0.19135049 8.8748333 -1991.811 0 567100 -1991.8111 -1991.8111 13.498905 48.874001 16.1842 -24.561488 -1991.8111 0 567200 -1991.8111 -1991.8111 -7.8796789 -9.7073915 -4.8880297 -9.0436156 -1991.8111 0 567300 -1991.8111 -1991.8111 0.2969653 1.913323 -0.084049811 -0.93837734 -1991.8111 0 567400 -1991.8111 -1991.8111 0.010271806 0.0095634966 0.014485302 0.0067666197 -1991.8111 0 567500 -1991.8111 -1991.8111 5.5356566e-05 -2.9321227e-05 7.9321472e-05 0.00011606945 -1991.8111 0 567600 -1991.8111 -1991.8111 -4.5171976e-07 -4.9683067e-07 -2.0641754e-07 -6.5191108e-07 -1991.8111 0 567622 -1991.8111 -1991.8111 -3.6170776e-08 -4.6320982e-07 1.3891639e-07 2.157811e-07 -1991.8111 0 Loop time of 1.74452 on 1 procs for 730 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 = -1991.80581649 -1991.81105861 -1991.81105861 Force two-norm initial, final = 4.26108 4.11216e-10 Force max component initial, final = 4.05489 3.34283e-10 Final line search alpha, max atom move = 1 3.34283e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2878 | 1.2878 | 1.2878 | 0.0 | 73.82 Neigh | 0.24616 | 0.24616 | 0.24616 | 0.0 | 14.11 Comm | 0.045458 | 0.045458 | 0.045458 | 0.0 | 2.61 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.04 Other | | 0.1642 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 116 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 : 567622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567622 -1991.7346 -1991.7346 602.04182 -138.46126 105.90395 1838.6828 -1991.7346 0 567700 -1991.7352 -1991.7352 -0.26235795 -0.27467755 -5.086004 4.5736077 -1991.7352 0 567800 -1991.7352 -1991.7352 -3.3638505 -11.018359 -0.81507532 1.7418826 -1991.7352 0 567900 -1991.7352 -1991.7352 -0.88865279 -0.76633658 -1.3940152 -0.50560655 -1991.7352 0 568000 -1991.7352 -1991.7352 -0.23486456 -0.10976125 -0.25302781 -0.34180463 -1991.7352 0 568100 -1991.7352 -1991.7352 -0.070886938 -0.092833547 0.03428132 -0.15410859 -1991.7352 0 568200 -1991.7352 -1991.7352 -0.024053214 0.016367561 -0.051091316 -0.037435888 -1991.7352 0 568300 -1991.7352 -1991.7352 -0.0026968014 -0.0047753751 -0.0029204701 -0.00039455904 -1991.7352 0 568400 -1991.7352 -1991.7352 -1.8724136e-05 -2.105281e-05 -1.6987034e-05 -1.8132565e-05 -1991.7352 0 568500 -1991.7352 -1991.7352 -7.6349097e-08 -2.1297356e-07 -3.2079719e-08 1.6005986e-08 -1991.7352 0 568562 -1991.7352 -1991.7352 8.6505471e-08 2.1130619e-08 2.3348037e-09 2.3605099e-07 -1991.7352 0 Loop time of 2.14066 on 1 procs for 940 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 = -1991.73456979 -1991.73515777 -1991.73515777 Force two-norm initial, final = 1.39615 1.85218e-10 Force max component initial, final = 1.32691 1.70349e-10 Final line search alpha, max atom move = 1 1.70349e-10 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6981 | 1.6981 | 1.6981 | 0.0 | 79.33 Neigh | 0.13562 | 0.13562 | 0.13562 | 0.0 | 6.34 Comm | 0.06534 | 0.06534 | 0.06534 | 0.0 | 3.05 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.05 Other | | 0.2403 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 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 : 568562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568562 -1991.8083 -1991.8083 -545.20197 197.64869 -69.322673 -1763.9319 -1991.8083 0 568600 -1991.8088 -1991.8088 -41.172794 -119.76439 23.814801 -27.568799 -1991.8088 0 568700 -1991.8088 -1991.8088 3.9365173 9.7522355 2.7124748 -0.65515849 -1991.8088 0 568800 -1991.8088 -1991.8088 -0.073529668 0.09954937 -0.41296082 0.092822447 -1991.8088 0 568900 -1991.8088 -1991.8088 0.075742779 -0.38343923 0.1361205 0.47454706 -1991.8088 0 569000 -1991.8088 -1991.8088 -1.5358738e-05 6.2782048e-05 0.00012949906 -0.00023835733 -1991.8088 0 569100 -1991.8088 -1991.8088 -3.3779689e-08 4.8148639e-08 -1.3618625e-07 -1.3301454e-08 -1991.8088 0 569152 -1991.8088 -1991.8088 -3.8585768e-08 -8.2580348e-08 -1.1574983e-08 -2.1601974e-08 -1991.8088 0 Loop time of 1.19929 on 1 procs for 590 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 = -1991.80827752 -1991.80880322 -1991.80880322 Force two-norm initial, final = 1.33895 7.40381e-11 Force max component initial, final = 1.27301 5.95951e-11 Final line search alpha, max atom move = 1 5.95951e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95534 | 0.95534 | 0.95534 | 0.0 | 79.66 Neigh | 0.10071 | 0.10071 | 0.10071 | 0.0 | 8.40 Comm | 0.035202 | 0.035202 | 0.035202 | 0.0 | 2.94 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.05 Other | | 0.1073 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 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 : 569152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569152 -1992.0274 -1992.0274 -1641.8498 541.35656 -285.3762 -5181.5296 -1992.0274 0 569200 -1992.032 -1992.032 -116.55449 -204.43108 256.22715 -401.45954 -1992.032 0 569300 -1992.0322 -1992.0322 3.2366272 2.5549778 3.7022857 3.4526182 -1992.0322 0 569400 -1992.0322 -1992.0322 9.5248713 -1.8379796 5.6140261 24.798567 -1992.0322 0 569500 -1992.0322 -1992.0322 1.636181 1.1708796 3.5167382 0.22092513 -1992.0322 0 569600 -1992.0322 -1992.0322 0.40198266 0.15448737 0.40062776 0.65083284 -1992.0322 0 569700 -1992.0322 -1992.0322 -0.095333683 -0.13611144 -0.1407528 -0.0091368098 -1992.0322 0 569800 -1992.0322 -1992.0322 -0.025846872 -0.010068985 0.044722899 -0.11219453 -1992.0322 0 569900 -1992.0322 -1992.0322 0.0024632691 -0.00029225052 0.005172286 0.0025097719 -1992.0322 0 570000 -1992.0322 -1992.0322 1.317306e-06 5.6239216e-06 -5.5514735e-06 3.8794699e-06 -1992.0322 0 570093 -1992.0322 -1992.0322 -7.0471064e-08 5.9690372e-08 -1.5749146e-07 -1.136121e-07 -1992.0322 0 Loop time of 2.02862 on 1 procs for 941 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 = -1992.0273911 -1992.0322135 -1992.0322135 Force two-norm initial, final = 3.94203 1.84644e-10 Force max component initial, final = 3.73932 1.13645e-10 Final line search alpha, max atom move = 1 1.13645e-10 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6346 | 1.6346 | 1.6346 | 0.0 | 80.58 Neigh | 0.10232 | 0.10232 | 0.10232 | 0.0 | 5.04 Comm | 0.069312 | 0.069312 | 0.069312 | 0.0 | 3.42 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.05 Other | | 0.2212 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 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 : 570093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570093 -1992.3934 -1992.3934 -2691.8169 937.08532 -470.80108 -8541.735 -1992.3934 0 570100 -1992.4025 -1992.4025 258.68908 677.65848 -501.83665 600.24542 -1992.4025 0 570200 -1992.4068 -1992.4068 30.059577 30.87858 26.778143 32.522007 -1992.4068 0 570300 -1992.4068 -1992.4068 13.919262 24.668318 -7.1465461 24.236014 -1992.4068 0 570400 -1992.4068 -1992.4068 2.1904317 -3.1936372 5.4393257 4.3256067 -1992.4068 0 570500 -1992.4068 -1992.4068 -3.5454618 -5.7937886 -1.650737 -3.1918599 -1992.4068 0 570600 -1992.4068 -1992.4068 -0.023342013 -0.013192082 -0.049157825 -0.0076761309 -1992.4068 0 570700 -1992.4068 -1992.4068 -0.0063416418 -0.023393394 0.00063288688 0.0037355819 -1992.4068 0 570800 -1992.4068 -1992.4068 -0.00044188178 -0.00035635063 -0.0003798837 -0.00058941101 -1992.4068 0 570900 -1992.4068 -1992.4068 3.6578803e-08 -6.6800963e-07 4.4778622e-08 7.3296742e-07 -1992.4068 0 571000 -1992.4068 -1992.4068 1.8775666e-08 6.8670562e-09 1.8876186e-08 3.0583756e-08 -1992.4068 0 571015 -1992.4068 -1992.4068 -2.6821303e-08 7.2702339e-08 -4.0248164e-08 -1.1291808e-07 -1992.4068 0 Loop time of 2.23984 on 1 procs for 922 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 = -1992.39344024 -1992.40682 -1992.40682 Force two-norm initial, final = 6.50295 1.14473e-10 Force max component initial, final = 6.16362 8.14805e-11 Final line search alpha, max atom move = 1 8.14805e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.698 | 1.698 | 1.698 | 0.0 | 75.81 Neigh | 0.21976 | 0.21976 | 0.21976 | 0.0 | 9.81 Comm | 0.093247 | 0.093247 | 0.093247 | 0.0 | 4.16 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.05 Other | | 0.2274 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62453 ave 62453 max 62453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62453 Ave neighs/atom = 538.388 Neighbor list builds = 140 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571015 -1992.9097 -1992.9097 -3765.6163 1146.5852 -635.45272 -11807.981 -1992.9097 0 571100 -1992.9354 -1992.9354 -135.25222 -276.96368 -169.33093 40.537935 -1992.9354 0 571200 -1992.9358 -1992.9358 -44.775758 -33.919079 -76.668977 -23.73922 -1992.9358 0 571300 -1992.9358 -1992.9358 2.2701665 3.0159493 -1.8507902 5.6453403 -1992.9358 0 571400 -1992.9358 -1992.9358 3.4164872 2.0247331 6.369003 1.8557255 -1992.9358 0 571500 -1992.9358 -1992.9358 0.14377209 0.27120393 0.015464439 0.14464789 -1992.9358 0 571600 -1992.9358 -1992.9358 0.1011571 0.0027320425 0.23770773 0.06303152 -1992.9358 0 571700 -1992.9358 -1992.9358 0.0040845712 0.0045696465 0.0018657306 0.0058183366 -1992.9358 0 571800 -1992.9358 -1992.9358 0.00014861784 -5.186126e-06 0.00041355471 3.7484951e-05 -1992.9358 0 571892 -1992.9358 -1992.9358 -8.3747618e-09 1.2507316e-07 -2.4670285e-07 9.6505403e-08 -1992.9358 0 Loop time of 2.0985 on 1 procs for 877 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 = -1992.90972612 -1992.93583511 -1992.93583511 Force two-norm initial, final = 8.98065 2.43816e-10 Force max component initial, final = 8.51902 1.77948e-10 Final line search alpha, max atom move = 1 1.77948e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5415 | 1.5415 | 1.5415 | 0.0 | 73.46 Neigh | 0.2361 | 0.2361 | 0.2361 | 0.0 | 11.25 Comm | 0.082608 | 0.082608 | 0.082608 | 0.0 | 3.94 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.05 Other | | 0.237 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 Neighbor list builds = 148 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571892 -1993.5796 -1993.5796 -4857.2256 1374.104 -910.65951 -15035.121 -1993.5796 0 571900 -1993.6087 -1993.6087 -608.65124 -961.01624 479.71122 -1344.6487 -1993.6087 0 572000 -1993.6223 -1993.6223 -60.903242 -89.249 -106.82019 13.359463 -1993.6223 0 572100 -1993.6225 -1993.6225 -27.194849 -1.6840677 -94.561442 14.660963 -1993.6225 0 572200 -1993.6225 -1993.6225 10.86493 -10.379415 30.807815 12.166391 -1993.6225 0 572300 -1993.6225 -1993.6225 -7.9615914 -14.349795 -12.544937 3.0099583 -1993.6225 0 572400 -1993.6225 -1993.6225 0.50467209 -0.48552853 1.5939518 0.40559302 -1993.6225 0 572500 -1993.6225 -1993.6225 -0.012799786 -0.012891543 -0.0094078349 -0.016099979 -1993.6225 0 572600 -1993.6225 -1993.6225 -1.583179e-06 5.5574783e-07 -0.00043891184 0.00043360655 -1993.6225 0 572697 -1993.6225 -1993.6225 7.4106249e-08 7.9066927e-08 1.322459e-07 1.1005923e-08 -1993.6225 0 Loop time of 2.00324 on 1 procs for 805 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.57956932 -1993.62246156 -1993.62246156 Force two-norm initial, final = 11.4311 1.71488e-10 Force max component initial, final = 10.8447 9.53608e-11 Final line search alpha, max atom move = 1 9.53608e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5262 | 1.5262 | 1.5262 | 0.0 | 76.18 Neigh | 0.26646 | 0.26646 | 0.26646 | 0.0 | 13.30 Comm | 0.057703 | 0.057703 | 0.057703 | 0.0 | 2.88 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.05 Other | | 0.1518 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62485 ave 62485 max 62485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62485 Ave neighs/atom = 538.664 Neighbor list builds = 192 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572697 -1994.4042 -1994.4042 -5813.0629 1486.7201 -1031.4505 -17894.458 -1994.4042 0 572700 -1994.4163 -1994.4163 269.09809 -14727.849 -5070.3073 20605.451 -1994.4163 0 572800 -1994.4663 -1994.4663 -275.27772 45.428089 -888.28004 17.018791 -1994.4663 0 572900 -1994.467 -1994.467 -10.989716 -7.2442616 -9.4058681 -16.319019 -1994.467 0 573000 -1994.467 -1994.467 -2.0327962 -1.552207 -1.0790711 -3.4671106 -1994.467 0 573100 -1994.467 -1994.467 -7.8259673 8.6233629 -10.296074 -21.805191 -1994.467 0 573200 -1994.467 -1994.467 1.9095746 3.0964523 -1.0008138 3.6330852 -1994.467 0 573300 -1994.467 -1994.467 0.96881155 -0.85692441 2.7872591 0.97609996 -1994.467 0 573400 -1994.467 -1994.467 -0.032879548 -0.078769887 0.055344858 -0.075213613 -1994.467 0 573500 -1994.467 -1994.467 -0.14108402 -0.19038887 0.062849075 -0.29571227 -1994.467 0 573600 -1994.467 -1994.467 0.00024948678 -0.0082345438 0.0018318378 0.0071511663 -1994.467 0 573700 -1994.467 -1994.467 -1.5457997e-05 4.5844911e-05 3.7051616e-05 -0.00012927052 -1994.467 0 573800 -1994.467 -1994.467 -3.3365976e-08 -9.5941469e-07 -6.922177e-07 1.5515345e-06 -1994.467 0 573843 -1994.467 -1994.467 1.9430289e-08 3.2129815e-08 1.1465924e-08 1.4695128e-08 -1994.467 0 Loop time of 2.31724 on 1 procs for 1146 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 = -1994.40421001 -1994.46697807 -1994.46697807 Force two-norm initial, final = 13.6051 4.27747e-11 Force max component initial, final = 12.903 2.31578e-11 Final line search alpha, max atom move = 1 2.31578e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7354 | 1.7354 | 1.7354 | 0.0 | 74.89 Neigh | 0.2583 | 0.2583 | 0.2583 | 0.0 | 11.15 Comm | 0.074388 | 0.074388 | 0.074388 | 0.0 | 3.21 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.05 Other | | 0.2476 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 194 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573843 -1995.3791 -1995.3791 -6683.0709 1611.7362 -1196.9631 -20463.986 -1995.3791 0 573900 -1995.46 -1995.46 -454.40198 -1332.7339 429.1369 -459.60892 -1995.46 0 574000 -1995.4628 -1995.4628 164.44077 -35.044837 532.67623 -4.3090797 -1995.4628 0 574100 -1995.4628 -1995.4628 -10.314229 -5.7746304 -35.493318 10.325261 -1995.4628 0 574200 -1995.4628 -1995.4628 1.4199952 1.7541362 1.2639936 1.2418558 -1995.4628 0 574300 -1995.4628 -1995.4628 0.038570955 -0.014767027 0.095948253 0.03453164 -1995.4628 0 574400 -1995.4628 -1995.4628 -0.0040435461 -0.057944889 0.012744481 0.033069769 -1995.4628 0 574500 -1995.4628 -1995.4628 -0.00019823377 -0.00082949866 0.0020950186 -0.0018602212 -1995.4628 0 574600 -1995.4628 -1995.4628 4.929379e-06 1.4371136e-05 1.5285433e-05 -1.4868432e-05 -1995.4628 0 574661 -1995.4628 -1995.4628 -1.5016222e-08 1.7073992e-08 -5.4833369e-09 -5.6639321e-08 -1995.4628 0 Loop time of 1.74374 on 1 procs for 818 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 = -1995.3790802 -1995.46278207 -1995.46278207 Force two-norm initial, final = 15.5641 1.37475e-10 Force max component initial, final = 14.7503 4.08261e-11 Final line search alpha, max atom move = 1 4.08261e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2649 | 1.2649 | 1.2649 | 0.0 | 72.54 Neigh | 0.25603 | 0.25603 | 0.25603 | 0.0 | 14.68 Comm | 0.063304 | 0.063304 | 0.063304 | 0.0 | 3.63 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.05 Other | | 0.1584 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 170 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 : 574661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574661 -1996.4852 -1996.4852 -7516.6383 1488.8358 -1319.6296 -22719.121 -1996.4852 0 574700 -1996.5832 -1996.5832 890.50343 1115.1645 680.78204 875.56379 -1996.5832 0 574800 -1996.5889 -1996.5889 -180.97472 94.892849 -508.22109 -129.59593 -1996.5889 0 574900 -1996.589 -1996.589 -0.26325713 -43.274407 41.384569 1.1000662 -1996.589 0 575000 -1996.589 -1996.589 0.54969898 3.0886691 -1.7372886 0.29771642 -1996.589 0 575100 -1996.589 -1996.589 -1.3432613 -1.8266663 0.52223844 -2.725356 -1996.589 0 575180 -1996.589 -1996.589 0.1604026 -0.027898091 0.13903838 0.37006751 -1996.589 0 Loop time of 1.31801 on 1 procs for 519 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.48515398 -1996.58896242 -1996.58896242 Force two-norm initial, final = 17.2581 0.00037892 Force max component initial, final = 16.3689 0.000266639 Final line search alpha, max atom move = 1 0.000266639 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89524 | 0.89524 | 0.89524 | 0.0 | 67.92 Neigh | 0.27541 | 0.27541 | 0.27541 | 0.0 | 20.90 Comm | 0.048666 | 0.048666 | 0.048666 | 0.0 | 3.69 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.05 Other | | 0.09794 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 190 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575180 -1997.6836 -1997.6836 -7694.0723 1437.8629 -1199.3373 -23320.742 -1997.6836 0 575200 -1997.7817 -1997.7817 -1399.3875 -2824.0706 -1964.8097 590.71791 -1997.7817 0 575300 -1997.7979 -1997.7979 114.95411 191.31833 110.53643 43.007589 -1997.7979 0 575400 -1997.7983 -1997.7983 -15.516244 -15.334017 -2.2494854 -28.96523 -1997.7983 0 575500 -1997.7984 -1997.7984 1.4777111 6.826669 4.1133356 -6.5068714 -1997.7984 0 575600 -1997.7984 -1997.7984 -0.36165818 15.366969 -5.3402427 -11.1117 -1997.7984 0 575700 -1997.7984 -1997.7984 -0.028494225 -0.15934855 -0.039538978 0.11340485 -1997.7984 0 575778 -1997.7984 -1997.7984 0.17404902 -0.21144252 0.097021314 0.63656827 -1997.7984 0 Loop time of 2.10248 on 1 procs for 598 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 = -1997.683594 -1997.79837945 -1997.79837945 Force two-norm initial, final = 17.7482 0.000549309 Force max component initial, final = 16.7946 0.000458453 Final line search alpha, max atom move = 1 0.000458453 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3164 | 1.3164 | 1.3164 | 0.0 | 62.61 Neigh | 0.45551 | 0.45551 | 0.45551 | 0.0 | 21.67 Comm | 0.10656 | 0.10656 | 0.10656 | 0.0 | 5.07 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.03 Other | | 0.2232 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 244 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575778 -1998.8937 -1998.8937 -7671.3565 964.11306 -1036.01 -22942.173 -1998.8937 0 575800 -1998.9907 -1998.9907 4679.8307 3577.2827 8629.7666 1832.4427 -1998.9907 0 575900 -1999.0048 -1999.0048 -352.7926 2.9860966 -516.25024 -545.11365 -1999.0048 0 576000 -1999.0052 -1999.0052 -1.2338842 10.969961 14.432691 -29.104304 -1999.0052 0 576100 -1999.0052 -1999.0052 10.591308 32.345229 -30.286771 29.715466 -1999.0052 0 576200 -1999.0052 -1999.0052 -1.0113495 0.39242122 0.57996537 -4.006435 -1999.0052 0 576300 -1999.0052 -1999.0052 0.53964015 0.65602877 0.31972522 0.64316645 -1999.0052 0 576400 -1999.0052 -1999.0052 0.17402408 0.16717792 0.34335092 0.011543384 -1999.0052 0 576500 -1999.0052 -1999.0052 -0.058527441 0.056300765 -0.17446333 -0.057419759 -1999.0052 0 576600 -1999.0052 -1999.0052 -0.0029703082 -0.0042587827 -0.0021614792 -0.0024906626 -1999.0052 0 576700 -1999.0052 -1999.0052 0.00047667899 0.00053107978 0.00082133478 7.7622405e-05 -1999.0052 0 576800 -1999.0052 -1999.0052 -2.6645e-07 1.7092241e-06 -2.0214134e-06 -4.871607e-07 -1999.0052 0 576900 -1999.0052 -1999.0052 -2.0105303e-07 -6.2629803e-07 5.0393094e-07 -4.8079199e-07 -1999.0052 0 576921 -1999.0052 -1999.0052 8.3210883e-08 -2.0171326e-08 3.062245e-07 -3.6420529e-08 -1999.0052 0 Loop time of 3.3556 on 1 procs for 1143 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 = -1998.89371298 -1999.00521032 -1999.00521032 Force two-norm initial, final = 17.4432 2.57837e-10 Force max component initial, final = 16.5142 2.2034e-10 Final line search alpha, max atom move = 1 2.2034e-10 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4579 | 2.4579 | 2.4579 | 0.0 | 73.25 Neigh | 0.4617 | 0.4617 | 0.4617 | 0.0 | 13.76 Comm | 0.14176 | 0.14176 | 0.14176 | 0.0 | 4.22 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.01 Modify | 0.0025611 | 0.0025611 | 0.0025611 | 0.0 | 0.08 Other | | 0.2914 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 206 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576921 -1999.9861 -1999.9861 -6815.9759 374.6953 -687.5425 -20135.081 -1999.9861 0 577000 -2000.0701 -2000.0701 1179.4069 619.84385 1951.2427 967.13408 -2000.0701 0 577100 -2000.0722 -2000.0722 45.351885 -17.339838 135.3883 18.007188 -2000.0722 0 577200 -2000.0723 -2000.0723 11.366007 8.1048555 14.094568 11.898598 -2000.0723 0 577300 -2000.0723 -2000.0723 -14.805277 -29.422476 -10.339798 -4.6535569 -2000.0723 0 577400 -2000.0723 -2000.0723 -0.034278609 1.0339804 -1.0861862 -0.050629995 -2000.0723 0 577408 -2000.0723 -2000.0723 -0.014860277 0.33561455 -0.21090943 -0.16928595 -2000.0723 0 Loop time of 1.48195 on 1 procs for 487 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 = -1999.98610868 -2000.07225942 -2000.07225942 Force two-norm initial, final = 15.3037 0.000382268 Force max component initial, final = 14.4871 0.00024135 Final line search alpha, max atom move = 1 0.00024135 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98141 | 0.98141 | 0.98141 | 0.0 | 66.22 Neigh | 0.2951 | 0.2951 | 0.2951 | 0.0 | 19.91 Comm | 0.051244 | 0.051244 | 0.051244 | 0.0 | 3.46 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.04 Other | | 0.1535 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 188 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577408 -2000.7821 -2000.7821 -4868.9572 -258.76767 -118.74806 -14229.356 -2000.7821 0 577500 -2000.8243 -2000.8243 -93.589217 315.33724 -740.56972 144.46483 -2000.8243 0 577600 -2000.8246 -2000.8246 78.272193 -72.53592 118.29081 189.06169 -2000.8246 0 577700 -2000.8246 -2000.8246 -0.85700183 -1.5405379 -0.23036017 -0.80010737 -2000.8246 0 577800 -2000.8246 -2000.8246 6.0853934 6.204042 2.114263 9.9378753 -2000.8246 0 577884 -2000.8246 -2000.8246 -0.13716936 -0.069248163 -0.33289253 -0.0093674013 -2000.8246 0 Loop time of 1.43263 on 1 procs for 476 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 = -2000.78205081 -2000.82462874 -2000.82462874 Force two-norm initial, final = 10.8217 0.000256527 Force max component initial, final = 10.234 0.000239365 Final line search alpha, max atom move = 1 0.000239365 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9589 | 0.9589 | 0.9589 | 0.0 | 66.93 Neigh | 0.2743 | 0.2743 | 0.2743 | 0.0 | 19.15 Comm | 0.057784 | 0.057784 | 0.057784 | 0.0 | 4.03 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.04 Other | | 0.1409 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 174 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577884 -2001.1015 -2001.1015 -1933.455 -1109.6223 759.45327 -5450.1959 -2001.1015 0 577900 -2001.1067 -2001.1067 -388.72856 83.079699 -603.52105 -645.74433 -2001.1067 0 578000 -2001.1075 -2001.1075 -90.805249 -228.28873 -83.332749 39.205733 -2001.1075 0 578100 -2001.1076 -2001.1076 -25.146996 -12.526888 -12.214226 -50.699874 -2001.1076 0 578200 -2001.1076 -2001.1076 3.3929946 2.3741204 -3.5489075 11.353771 -2001.1076 0 578300 -2001.1076 -2001.1076 -0.77085643 -0.38425286 -0.0093369138 -1.9189795 -2001.1076 0 578400 -2001.1076 -2001.1076 -0.71335302 -0.51185813 -0.220107 -1.4080939 -2001.1076 0 578500 -2001.1076 -2001.1076 -0.23749339 0.003379532 -0.35384442 -0.36201527 -2001.1076 0 578600 -2001.1076 -2001.1076 -0.20367026 -0.04383938 -0.083453502 -0.48371789 -2001.1076 0 578700 -2001.1076 -2001.1076 0.0019917693 -0.017425557 -0.010717433 0.034118298 -2001.1076 0 578800 -2001.1076 -2001.1076 1.1073493e-05 8.0385847e-06 -2.567147e-05 5.0853366e-05 -2001.1076 0 578900 -2001.1076 -2001.1076 -3.3089967e-07 -4.0256652e-07 -3.3532521e-07 -2.5480729e-07 -2001.1076 0 579000 -2001.1076 -2001.1076 1.2203821e-07 2.0840216e-07 1.0821924e-07 4.9493228e-08 -2001.1076 0 579013 -2001.1076 -2001.1076 -2.0578889e-08 5.017738e-08 -7.1630274e-08 -4.0283771e-08 -2001.1076 0 Loop time of 4.19784 on 1 procs for 1129 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 = -2001.10151678 -2001.10756255 -2001.10756255 Force two-norm initial, final = 4.25799 8.3715e-11 Force max component initial, final = 3.91887 5.14983e-11 Final line search alpha, max atom move = 1 5.14983e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1941 | 3.1941 | 3.1941 | 0.0 | 76.09 Neigh | 0.33729 | 0.33729 | 0.33729 | 0.0 | 8.03 Comm | 0.13375 | 0.13375 | 0.13375 | 0.0 | 3.19 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.01 Modify | 0.001302 | 0.001302 | 0.001302 | 0.0 | 0.03 Other | | 0.5311 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 126 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579013 -2000.8661 -2000.8661 1528.2757 -1927.7333 1756.7404 4755.8198 -2000.8661 0 579100 -2000.8706 -2000.8706 -146.32784 -248.68497 -91.470549 -98.828012 -2000.8706 0 579200 -2000.8707 -2000.8707 -7.223949 -13.407616 -14.402257 6.138026 -2000.8707 0 579300 -2000.8707 -2000.8707 -3.845557 -3.5304954 -1.4267454 -6.5794303 -2000.8707 0 579400 -2000.8707 -2000.8707 0.097058408 -0.17444703 0.00096862052 0.46465364 -2000.8707 0 579500 -2000.8707 -2000.8707 0.010863237 0.034966173 0.032039561 -0.034416024 -2000.8707 0 579600 -2000.8707 -2000.8707 -0.0035799797 -0.0045000847 -0.0044260651 -0.0018137894 -2000.8707 0 579700 -2000.8707 -2000.8707 0.002562405 0.0036404117 0.0031479725 0.00089883064 -2000.8707 0 579800 -2000.8707 -2000.8707 1.0682124e-07 1.0235933e-07 7.1623596e-07 -4.9813155e-07 -2000.8707 0 579866 -2000.8707 -2000.8707 7.9687728e-08 1.9215563e-07 4.3135184e-08 3.7723669e-09 -2000.8707 0 Loop time of 2.88774 on 1 procs for 853 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 = -2000.86607434 -2000.8706897 -2000.8706897 Force two-norm initial, final = 4.07966 1.44013e-10 Force max component initial, final = 3.41926 1.38176e-10 Final line search alpha, max atom move = 1 1.38176e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2667 | 2.2667 | 2.2667 | 0.0 | 78.49 Neigh | 0.26764 | 0.26764 | 0.26764 | 0.0 | 9.27 Comm | 0.086837 | 0.086837 | 0.086837 | 0.0 | 3.01 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.03 Other | | 0.2655 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 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 : 579866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579866 -2000.1661 -2000.1661 4700.9522 -2542.716 2655.5327 13990.04 -2000.1661 0 579900 -2000.2002 -2000.2002 62.404893 -155.70592 -25.680729 368.60133 -2000.2002 0 580000 -2000.2026 -2000.2026 -47.200076 -84.914107 -41.897405 -14.788717 -2000.2026 0 580100 -2000.2027 -2000.2027 7.7334775 -9.7935416 7.4421954 25.551779 -2000.2027 0 580200 -2000.2027 -2000.2027 -3.0885787 -2.2160391 -7.5059177 0.45622074 -2000.2027 0 580300 -2000.2027 -2000.2027 -7.3889921 -3.0906702 -4.8213092 -14.254997 -2000.2027 0 580400 -2000.2027 -2000.2027 -0.14101515 -0.33677931 0.10365643 -0.18992259 -2000.2027 0 580500 -2000.2027 -2000.2027 -0.088041525 -0.013812843 0.11538955 -0.36570129 -2000.2027 0 580600 -2000.2027 -2000.2027 0.0033321912 0.001271018 0.0016297821 0.0070957735 -2000.2027 0 580700 -2000.2027 -2000.2027 1.7997762e-07 2.747211e-07 2.9385739e-06 -2.6733621e-06 -2000.2027 0 580797 -2000.2027 -2000.2027 -1.5959735e-07 1.0898385e-08 -1.9801127e-07 -2.9167916e-07 -2000.2027 0 Loop time of 3.34059 on 1 procs for 931 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.16607978 -2000.20267647 -2000.20267647 Force two-norm initial, final = 10.9729 2.80425e-10 Force max component initial, final = 10.0591 2.0971e-10 Final line search alpha, max atom move = 1 2.0971e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5323 | 2.5323 | 2.5323 | 0.0 | 75.80 Neigh | 0.35242 | 0.35242 | 0.35242 | 0.0 | 10.55 Comm | 0.12218 | 0.12218 | 0.12218 | 0.0 | 3.66 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.03 Other | | 0.3324 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 163 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580797 -1999.1953 -1999.1953 6974.1828 -2698.9541 3044.3928 20577.11 -1999.1953 0 580800 -1999.2091 -1999.2091 9074.4643 4086.0123 -206.10077 23343.481 -1999.2091 0 580900 -1999.2687 -1999.2687 78.186632 -115.7866 91.422213 258.92428 -1999.2687 0 581000 -1999.2689 -1999.2689 -4.0646767 35.293935 -22.939973 -24.547992 -1999.2689 0 581100 -1999.2689 -1999.2689 -8.1391019 10.04754 -22.306356 -12.15849 -1999.2689 0 581200 -1999.2689 -1999.2689 22.227402 12.345421 27.792306 26.544481 -1999.2689 0 581300 -1999.2689 -1999.2689 -0.46973598 -1.2576903 -0.94704989 0.79553224 -1999.2689 0 581391 -1999.2689 -1999.2689 0.017859593 0.083662658 -0.022552263 -0.0075316158 -1999.2689 0 Loop time of 2.30276 on 1 procs for 594 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.19528375 -1999.2689253 -1999.2689253 Force two-norm initial, final = 15.8989 8.19056e-05 Force max component initial, final = 14.7986 6.01981e-05 Final line search alpha, max atom move = 1 6.01981e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6341 | 1.6341 | 1.6341 | 0.0 | 70.96 Neigh | 0.4051 | 0.4051 | 0.4051 | 0.0 | 17.59 Comm | 0.090127 | 0.090127 | 0.090127 | 0.0 | 3.91 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.03 Other | | 0.1726 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 199 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 : 581391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581391 -1998.1432 -1998.1432 7666.16 -3077.0915 3081.7015 22993.87 -1998.1432 0 581400 -1998.2139 -1998.2139 -3636.2787 8597.5078 -7879.4719 -11626.872 -1998.2139 0 581500 -1998.2338 -1998.2338 10.717855 -404.3224 431.16607 5.3098997 -1998.2338 0 581600 -1998.2343 -1998.2343 -48.432143 -102.46221 -11.454159 -31.380063 -1998.2343 0 581700 -1998.2343 -1998.2343 -8.2248632 -31.863565 67.483239 -60.294263 -1998.2343 0 581800 -1998.2343 -1998.2343 -5.9735429 -8.6746065 -3.3768146 -5.8692076 -1998.2343 0 581900 -1998.2343 -1998.2343 -1.9414449 -3.2257102 -0.91747697 -1.6811477 -1998.2343 0 582000 -1998.2343 -1998.2343 -1.9524687 -0.46792188 -2.9149536 -2.4745307 -1998.2343 0 582100 -1998.2343 -1998.2343 0.01887782 -0.074004503 0.024125386 0.10651258 -1998.2343 0 582200 -1998.2343 -1998.2343 -0.076008146 -0.11634393 -0.067896845 -0.043783665 -1998.2343 0 582300 -1998.2343 -1998.2343 0.00046279649 0.0003290777 -0.00014740776 0.0012067195 -1998.2343 0 582400 -1998.2343 -1998.2343 -1.8199123e-06 -8.902299e-07 -2.5684122e-06 -2.0010947e-06 -1998.2343 0 582500 -1998.2343 -1998.2343 3.3262025e-07 3.8744517e-07 1.9980655e-07 4.1060902e-07 -1998.2343 0 582600 -1998.2343 -1998.2343 -7.7869523e-09 -3.1694512e-08 5.7945143e-09 2.539141e-09 -1998.2343 0 582629 -1998.2343 -1998.2343 -1.8972217e-08 -1.2674886e-07 5.4607296e-08 1.522491e-08 -1998.2343 0 Loop time of 4.34201 on 1 procs for 1238 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 = -1998.14315326 -1998.23430551 -1998.23430551 Force two-norm initial, final = 17.7558 1.04669e-10 Force max component initial, final = 16.5423 9.12334e-11 Final line search alpha, max atom move = 1 9.12334e-11 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3091 | 3.3091 | 3.3091 | 0.0 | 76.21 Neigh | 0.46834 | 0.46834 | 0.46834 | 0.0 | 10.79 Comm | 0.16993 | 0.16993 | 0.16993 | 0.0 | 3.91 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.01 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.03 Other | | 0.3929 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 232 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582629 -1997.1292 -1997.1292 7678.9815 -2878.5681 2877.7931 23037.72 -1997.1292 0 582700 -1997.2165 -1997.2165 -502.4001 -189.16513 -717.8753 -600.15987 -1997.2165 0 582800 -1997.2192 -1997.2192 58.657354 49.648369 30.774502 95.549191 -1997.2192 0 582900 -1997.2192 -1997.2192 -15.957339 -33.04641 -3.7713323 -11.054275 -1997.2192 0 583000 -1997.2192 -1997.2192 -2.9829517 -5.6179619 0.2510126 -3.5819058 -1997.2192 0 583100 -1997.2192 -1997.2192 -0.27668519 0.49264892 -1.7682769 0.44557236 -1997.2192 0 583200 -1997.2192 -1997.2192 -0.06651004 -0.042096948 -0.18839065 0.030957478 -1997.2192 0 583300 -1997.2192 -1997.2192 -0.025705844 -0.030155336 0.0087953477 -0.055757543 -1997.2192 0 583383 -1997.2192 -1997.2192 -0.0021303224 -0.0024448431 -0.0019352739 -0.00201085 -1997.2192 0 Loop time of 2.72332 on 1 procs for 754 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.12915145 -1997.21917314 -1997.21917314 Force two-norm initial, final = 17.7366 3.24294e-06 Force max component initial, final = 16.5801 1.76043e-06 Final line search alpha, max atom move = 1 1.76043e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.074 | 2.074 | 2.074 | 0.0 | 76.16 Neigh | 0.23298 | 0.23298 | 0.23298 | 0.0 | 8.56 Comm | 0.11639 | 0.11639 | 0.11639 | 0.0 | 4.27 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.03 Other | | 0.2988 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 158 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583383 -1996.2227 -1996.2227 7049.865 -2594.3779 2522.1822 21221.791 -1996.2227 0 583400 -1996.2881 -1996.2881 -618.0839 -606.04507 -474.60749 -773.59915 -1996.2881 0 583500 -1996.298 -1996.298 -194.47044 -145.7443 -339.23372 -98.433294 -1996.298 0 583600 -1996.2981 -1996.2981 3.1022944 -1.021011 -5.1145445 15.442439 -1996.2981 0 583700 -1996.2981 -1996.2981 -6.7699923 -9.8930136 -2.5730402 -7.843923 -1996.2981 0 583800 -1996.2981 -1996.2981 -0.65418853 3.0530482 -2.2252705 -2.7903433 -1996.2981 0 583900 -1996.2981 -1996.2981 -0.4747961 -1.1557189 1.0597218 -1.3283912 -1996.2981 0 584000 -1996.2981 -1996.2981 0.00087304861 0.0029722512 -0.0038528862 0.0034997808 -1996.2981 0 584100 -1996.2981 -1996.2981 1.4708081e-05 -3.6834007e-06 3.3860754e-05 1.394689e-05 -1996.2981 0 584113 -1996.2981 -1996.2981 2.4787824e-05 0.00041398656 0.00040127899 -0.00074090207 -1996.2981 0 Loop time of 2.95556 on 1 procs for 730 steps with 116 atoms 42.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.22272328 -1996.29805889 -1996.29805889 Force two-norm initial, final = 16.309 6.77581e-07 Force max component initial, final = 15.2792 5.33414e-07 Final line search alpha, max atom move = 1 5.33414e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1089 | 2.1089 | 2.1089 | 0.0 | 71.35 Neigh | 0.40578 | 0.40578 | 0.40578 | 0.0 | 13.73 Comm | 0.19197 | 0.19197 | 0.19197 | 0.0 | 6.50 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.03 Other | | 0.2479 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 157 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584113 -1995.453 -1995.453 6067.2213 -2211.4298 2084.0267 18329.067 -1995.453 0 584200 -1995.5085 -1995.5085 -285.76753 -23.051103 -521.20394 -313.04755 -1995.5085 0 584300 -1995.5091 -1995.5091 7.6530817 3.3849424 10.858367 8.7159361 -1995.5091 0 584400 -1995.5091 -1995.5091 -14.174542 22.198734 -71.140471 6.4181113 -1995.5091 0 584500 -1995.5092 -1995.5092 -0.76596197 -1.9643123 -0.28366726 -0.049906337 -1995.5092 0 584600 -1995.5092 -1995.5092 -0.31077005 -0.44496752 -0.21045693 -0.27688569 -1995.5092 0 584628 -1995.5092 -1995.5092 -0.62686509 -0.58578018 -1.2399888 -0.054826272 -1995.5092 0 Loop time of 2.00918 on 1 procs for 515 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 = -1995.45298694 -1995.50915079 -1995.50915079 Force two-norm initial, final = 14.066 0.00116371 Force max component initial, final = 13.2013 0.000893345 Final line search alpha, max atom move = 1 0.000893345 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4181 | 1.4181 | 1.4181 | 0.0 | 70.58 Neigh | 0.36851 | 0.36851 | 0.36851 | 0.0 | 18.34 Comm | 0.072669 | 0.072669 | 0.072669 | 0.0 | 3.62 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.03 Other | | 0.1492 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 171 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584628 -1994.8344 -1994.8344 4898.4703 -1806.793 1655.8137 14846.39 -1994.8344 0 584700 -1994.871 -1994.871 -17.891399 892.53419 302.65008 -1248.8585 -1994.871 0 584800 -1994.8715 -1994.8715 -16.689278 -24.044792 -12.909602 -13.113439 -1994.8715 0 584900 -1994.8715 -1994.8715 3.6109385 34.385534 -23.776361 0.22364256 -1994.8715 0 585000 -1994.8715 -1994.8715 -0.24713311 -0.58414684 -0.20359301 0.04634051 -1994.8715 0 585100 -1994.8715 -1994.8715 -0.82141364 0.095781866 -0.94687105 -1.6131517 -1994.8715 0 585200 -1994.8715 -1994.8715 -0.2080823 -0.25120658 0.025934361 -0.39897467 -1994.8715 0 585300 -1994.8715 -1994.8715 -0.13459768 0.13809234 -0.77755406 0.23566868 -1994.8715 0 585385 -1994.8715 -1994.8715 -0.069849343 -0.1558993 0.011164455 -0.064813187 -1994.8715 0 Loop time of 2.59489 on 1 procs for 757 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 = -1994.83437954 -1994.87152026 -1994.87152026 Force two-norm initial, final = 11.3879 0.000123114 Force max component initial, final = 10.6964 0.000112356 Final line search alpha, max atom move = 1 0.000112356 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9875 | 1.9875 | 1.9875 | 0.0 | 76.59 Neigh | 0.30984 | 0.30984 | 0.30984 | 0.0 | 11.94 Comm | 0.078769 | 0.078769 | 0.078769 | 0.0 | 3.04 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.03 Other | | 0.2177 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 138 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585385 -1994.3702 -1994.3702 3651.6631 -1411.4496 1213.1967 11153.242 -1994.3702 0 585400 -1994.3879 -1994.3879 -3001.3245 -1045.5481 -7439.1704 -519.25506 -1994.3879 0 585500 -1994.3912 -1994.3912 -114.36992 -36.468432 -281.95658 -24.684738 -1994.3912 0 585600 -1994.3914 -1994.3914 2.7624022 3.6843434 0.45009349 4.1527697 -1994.3914 0 585700 -1994.3914 -1994.3914 -0.32575268 -0.06620291 -0.83357069 -0.077484433 -1994.3914 0 585800 -1994.3914 -1994.3914 -0.044703327 -0.22205155 -0.017065182 0.10500675 -1994.3914 0 585900 -1994.3914 -1994.3914 -0.046934419 -0.060155192 0.0053769143 -0.08602498 -1994.3914 0 586000 -1994.3914 -1994.3914 -0.0057852397 0.0044410439 -0.0091146987 -0.012682064 -1994.3914 0 586100 -1994.3914 -1994.3914 0.001962134 0.0024047622 0.001416233 0.0020654069 -1994.3914 0 586198 -1994.3914 -1994.3914 -1.7318372e-07 -1.349779e-07 -1.9756478e-07 -1.8700849e-07 -1994.3914 0 Loop time of 2.78133 on 1 procs for 813 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.37018082 -1994.39136112 -1994.39136112 Force two-norm initial, final = 8.55394 2.69139e-10 Force max component initial, final = 8.03777 1.42405e-10 Final line search alpha, max atom move = 1 1.42405e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2413 | 2.2413 | 2.2413 | 0.0 | 80.58 Neigh | 0.26121 | 0.26121 | 0.26121 | 0.0 | 9.39 Comm | 0.051392 | 0.051392 | 0.051392 | 0.0 | 1.85 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.03 Other | | 0.2264 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 126 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 : 586198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586198 -1994.0624 -1994.0624 2505.6575 -1025.4296 852.92337 7689.4787 -1994.0624 0 586200 -1994.0631 -1994.0631 318.48004 1373.5223 958.47746 -1376.5597 -1994.0631 0 586300 -1994.072 -1994.072 -492.99128 -796.73382 -516.57104 -165.66897 -1994.072 0 586400 -1994.072 -1994.072 -3.3652263 -14.9248 8.4085886 -3.5794671 -1994.072 0 586500 -1994.072 -1994.072 1.4114397 1.6531167 0.33095601 2.2502465 -1994.072 0 586600 -1994.072 -1994.072 1.1947557 1.1210064 0.75665813 1.7066026 -1994.072 0 586700 -1994.072 -1994.072 0.043312167 -0.026934684 0.12224763 0.034623555 -1994.072 0 586800 -1994.072 -1994.072 0.16635966 0.10279796 0.51278648 -0.11650546 -1994.072 0 586900 -1994.072 -1994.072 0.20677777 0.21264998 0.14699607 0.26068726 -1994.072 0 587000 -1994.072 -1994.072 0.032793034 0.029771743 0.048279057 0.020328303 -1994.072 0 587100 -1994.072 -1994.072 0.0027794388 0.0070529127 0.0027955937 -0.0015101899 -1994.072 0 587200 -1994.072 -1994.072 0.00027784258 0.0007161025 -0.00055624666 0.0006736719 -1994.072 0 587300 -1994.072 -1994.072 2.2117085e-05 1.9980028e-05 2.464165e-05 2.1729576e-05 -1994.072 0 587377 -1994.072 -1994.072 -6.0319869e-08 -2.7807585e-07 -2.0341608e-07 3.0053232e-07 -1994.072 0 Loop time of 4.41675 on 1 procs for 1179 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.06237593 -1994.07203299 -1994.07203299 Force two-norm initial, final = 5.88281 4.28007e-10 Force max component initial, final = 5.54269 2.16627e-10 Final line search alpha, max atom move = 1 2.16627e-10 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5825 | 3.5825 | 3.5825 | 0.0 | 81.11 Neigh | 0.28667 | 0.28667 | 0.28667 | 0.0 | 6.49 Comm | 0.19655 | 0.19655 | 0.19655 | 0.0 | 4.45 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.01 Modify | 0.016129 | 0.016129 | 0.016129 | 0.0 | 0.37 Other | | 0.3346 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587377 -1993.9103 -1993.9103 1242.0278 -320.93211 345.03691 3701.9786 -1993.9103 0 587400 -1993.9124 -1993.9124 -35.686897 -39.914674 -351.32573 284.17971 -1993.9124 0 587500 -1993.9127 -1993.9127 -27.361454 -53.700038 -28.371173 -0.013149115 -1993.9127 0 587600 -1993.9127 -1993.9127 -3.690878 -2.8150386 3.874798 -12.132394 -1993.9127 0 587700 -1993.9127 -1993.9127 -0.13375544 -0.011169031 -0.18200122 -0.20809608 -1993.9127 0 587800 -1993.9127 -1993.9127 0.0038376022 -0.048082493 0.047926967 0.011668332 -1993.9127 0 587900 -1993.9127 -1993.9127 0.002408605 0.022318668 -0.004358445 -0.010734408 -1993.9127 0 587987 -1993.9127 -1993.9127 -0.00050315918 -0.00045950609 -0.00014474417 -0.00090522727 -1993.9127 0 Loop time of 2.02271 on 1 procs for 610 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 = -1993.91030749 -1993.91271605 -1993.91271605 Force two-norm initial, final = 2.82216 7.40622e-07 Force max component initial, final = 2.66883 6.52597e-07 Final line search alpha, max atom move = 1 6.52597e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4867 | 1.4867 | 1.4867 | 0.0 | 73.50 Neigh | 0.22548 | 0.22548 | 0.22548 | 0.0 | 11.15 Comm | 0.099213 | 0.099213 | 0.099213 | 0.0 | 4.90 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.03 Other | | 0.2104 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587987 -1993.9125 -1993.9125 -104.61693 -85.053219 -125.12698 -103.67059 -1993.9125 0 588000 -1993.9125 -1993.9125 -2.0151122 10.442027 -14.486091 -2.0012723 -1993.9125 0 588100 -1993.9125 -1993.9125 -0.66824079 -2.2237772 -0.40784534 0.62690011 -1993.9125 0 588125 -1993.9125 -1993.9125 0.097204636 0.21231747 0.013894619 0.065401822 -1993.9125 0 Loop time of 0.411096 on 1 procs for 138 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.91249862 -1993.91249928 -1993.91249928 Force two-norm initial, final = 0.132387 0.00021164 Force max component initial, final = 0.0902131 0.000153074 Final line search alpha, max atom move = 1 0.000153074 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36515 | 0.36515 | 0.36515 | 0.0 | 88.82 Neigh | 0.0024939 | 0.0024939 | 0.0024939 | 0.0 | 0.61 Comm | 0.0077729 | 0.0077729 | 0.0077729 | 0.0 | 1.89 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.04 Other | | 0.03547 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 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 : 588125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588125 -1994.0698 -1994.0698 -1175.2552 520.21321 -445.35603 -3600.6227 -1994.0698 0 588200 -1994.072 -1994.072 40.173386 8.9621065 78.362914 33.195138 -1994.072 0 588300 -1994.0721 -1994.0721 -0.042428982 1.9330695 5.8710729 -7.9314294 -1994.0721 0 588400 -1994.0721 -1994.0721 -0.90481585 -0.89306562 -0.97107136 -0.85031056 -1994.0721 0 588500 -1994.0721 -1994.0721 -0.018305526 -0.048972822 0.019833775 -0.025777532 -1994.0721 0 588600 -1994.0721 -1994.0721 0.0031118493 0.0034580805 0.0041041369 0.0017733304 -1994.0721 0 588700 -1994.0721 -1994.0721 1.7133218e-05 -7.7042885e-05 0.00017927367 -5.0831126e-05 -1994.0721 0 588800 -1994.0721 -1994.0721 5.0044516e-06 2.016413e-06 6.06621e-06 6.9307319e-06 -1994.0721 0 588900 -1994.0721 -1994.0721 3.8110968e-07 4.4814092e-07 -1.3843383e-07 8.3362194e-07 -1994.0721 0 588903 -1994.0721 -1994.0721 6.8331112e-08 5.5972091e-08 9.9477936e-08 4.9543309e-08 -1994.0721 0 Loop time of 2.86014 on 1 procs for 778 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 = -1994.06980382 -1994.07208494 -1994.07208494 Force two-norm initial, final = 2.76493 1.15329e-10 Force max component initial, final = 2.59594 7.17161e-11 Final line search alpha, max atom move = 1 7.17161e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2476 | 2.2476 | 2.2476 | 0.0 | 78.58 Neigh | 0.23762 | 0.23762 | 0.23762 | 0.0 | 8.31 Comm | 0.097612 | 0.097612 | 0.097612 | 0.0 | 3.41 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.03 Other | | 0.2762 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588903 -1994.3823 -1994.3823 -2346.1172 924.63765 -766.68135 -7196.3078 -1994.3823 0 589000 -1994.3913 -1994.3913 61.027348 -232.92223 -28.589757 444.59403 -1994.3913 0 589100 -1994.3914 -1994.3914 4.4168671 44.82849 15.489216 -47.067105 -1994.3914 0 589200 -1994.3914 -1994.3914 1.2483027 1.4603215 0.0022667476 2.2823198 -1994.3914 0 589300 -1994.3914 -1994.3914 -0.8987468 -1.7296353 -0.088557751 -0.87804733 -1994.3914 0 589400 -1994.3914 -1994.3914 -0.70033093 -0.90379747 -0.3949672 -0.8022281 -1994.3914 0 589500 -1994.3914 -1994.3914 -0.12179184 -0.17454863 -0.24282245 0.051995567 -1994.3914 0 589600 -1994.3914 -1994.3914 -0.12080739 -0.09307504 -0.14568109 -0.12366604 -1994.3914 0 589700 -1994.3914 -1994.3914 -9.7290912e-05 0.00018767721 -0.0058484494 0.0053688994 -1994.3914 0 589800 -1994.3914 -1994.3914 -2.8856191e-05 -0.00015372633 9.72091e-05 -3.0051347e-05 -1994.3914 0 589900 -1994.3914 -1994.3914 -2.9700329e-07 -9.0355857e-07 -1.9012982e-07 2.0267853e-07 -1994.3914 0 589969 -1994.3914 -1994.3914 2.4732254e-07 1.7464358e-07 2.6248854e-07 3.048355e-07 -1994.3914 0 Loop time of 3.28675 on 1 procs for 1066 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.38225171 -1994.39137702 -1994.39137702 Force two-norm initial, final = 5.50124 3.23209e-10 Force max component initial, final = 5.18795 2.19763e-10 Final line search alpha, max atom move = 1 2.19763e-10 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.662 | 2.662 | 2.662 | 0.0 | 80.99 Neigh | 0.26295 | 0.26295 | 0.26295 | 0.0 | 8.00 Comm | 0.082027 | 0.082027 | 0.082027 | 0.0 | 2.50 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 0.04 Other | | 0.2783 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589969 -1994.8504 -1994.8504 -3365.0153 1275.7204 -1098.9192 -10271.847 -1994.8504 0 590000 -1994.8689 -1994.8689 -35.604577 -177.02598 376.24294 -306.03069 -1994.8689 0 590100 -1994.8702 -1994.8702 15.599804 13.420055 49.843006 -16.463649 -1994.8702 0 590200 -1994.8703 -1994.8703 5.7409662 11.105627 -1.2201666 7.3374382 -1994.8703 0 590300 -1994.8703 -1994.8703 -10.957629 -12.207021 -9.2780726 -11.387794 -1994.8703 0 590400 -1994.8703 -1994.8703 0.081081903 0.092685063 0.091770404 0.058790243 -1994.8703 0 590500 -1994.8703 -1994.8703 0.00084312456 0.0020149398 0.0054645017 -0.0049500679 -1994.8703 0 590600 -1994.8703 -1994.8703 -0.0025374453 -0.00096686359 -0.0033296087 -0.0033158636 -1994.8703 0 590700 -1994.8703 -1994.8703 -3.9503633e-06 -1.1708689e-06 -8.8851908e-07 -9.791702e-06 -1994.8703 0 590751 -1994.8703 -1994.8703 -3.7596074e-07 -1.6173918e-07 -4.6333674e-07 -5.0280628e-07 -1994.8703 0 Loop time of 3.06996 on 1 procs for 782 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 = -1994.85041364 -1994.87028272 -1994.87028272 Force two-norm initial, final = 7.87147 5.15379e-10 Force max component initial, final = 7.40411 3.62434e-10 Final line search alpha, max atom move = 1 3.62434e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1405 | 2.1405 | 2.1405 | 0.0 | 69.72 Neigh | 0.49601 | 0.49601 | 0.49601 | 0.0 | 16.16 Comm | 0.097455 | 0.097455 | 0.097455 | 0.0 | 3.17 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.012654 | 0.012654 | 0.012654 | 0.0 | 0.41 Other | | 0.3231 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 178 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590751 -1995.4726 -1995.4726 -4460.7615 1506.7135 -1494.1914 -13394.807 -1995.4726 0 590800 -1995.5057 -1995.5057 416.35216 109.06282 1100.3899 39.603748 -1995.5057 0 590900 -1995.5071 -1995.5071 26.338866 37.722908 15.862173 25.431516 -1995.5071 0 591000 -1995.5071 -1995.5071 -3.1532777 1.9112302 10.625518 -21.996581 -1995.5071 0 591100 -1995.5071 -1995.5071 -2.7839481 -0.67686208 -3.8863547 -3.7886274 -1995.5071 0 591200 -1995.5071 -1995.5071 0.60285744 0.3388286 -1.159944 2.6296878 -1995.5071 0 591300 -1995.5071 -1995.5071 -0.3729782 -0.96032829 -0.21440266 0.05579634 -1995.5071 0 591400 -1995.5071 -1995.5071 -0.27401357 -0.033456659 -0.78294039 -0.0056436657 -1995.5071 0 591500 -1995.5071 -1995.5071 -0.019330069 -0.12661566 0.022559868 0.046065587 -1995.5071 0 591600 -1995.5071 -1995.5071 -1.699875e-05 1.0930314e-05 -0.00013217582 7.0249254e-05 -1995.5071 0 591693 -1995.5071 -1995.5071 3.8844606e-09 2.5029064e-06 2.5856768e-06 -5.0769298e-06 -1995.5071 0 Loop time of 3.32413 on 1 procs for 942 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 = -1995.47261374 -1995.5070661 -1995.5070661 Force two-norm initial, final = 10.2583 4.73261e-09 Force max component initial, final = 9.65322 3.65882e-09 Final line search alpha, max atom move = 1 3.65882e-09 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5698 | 2.5698 | 2.5698 | 0.0 | 77.31 Neigh | 0.30554 | 0.30554 | 0.30554 | 0.0 | 9.19 Comm | 0.15634 | 0.15634 | 0.15634 | 0.0 | 4.70 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.03 Other | | 0.2911 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 119 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 : 591693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591693 -1996.2442 -1996.2442 -5242.9436 2012.2044 -1704.6107 -16036.424 -1996.2442 0 591700 -1996.279 -1996.279 993.87419 1797.4631 -109.77876 1293.9382 -1996.279 0 591800 -1996.2951 -1996.2951 -46.054204 77.156487 -78.408331 -136.91077 -1996.2951 0 591900 -1996.2952 -1996.2952 -16.951591 -60.979009 -20.597657 30.721895 -1996.2952 0 592000 -1996.2952 -1996.2952 -2.3688529 -0.61010749 1.5963478 -8.0927991 -1996.2952 0 592100 -1996.2952 -1996.2952 -0.84072573 0.2834532 -2.9795241 0.17389369 -1996.2952 0 592200 -1996.2952 -1996.2952 0.37881618 0.87310305 0.63695586 -0.37361037 -1996.2952 0 592300 -1996.2952 -1996.2952 0.17963918 0.10369533 0.16372753 0.27149469 -1996.2952 0 592400 -1996.2952 -1996.2952 3.4062385e-07 0.001048577 0.0025957607 -0.0036433159 -1996.2952 0 592500 -1996.2952 -1996.2952 -1.8060477e-07 -2.273557e-06 -1.8379096e-06 3.5696523e-06 -1996.2952 0 592544 -1996.2952 -1996.2952 -1.0085806e-06 -2.9977632e-07 2.8715447e-07 -3.0131201e-06 -1996.2952 0 Loop time of 3.30761 on 1 procs for 851 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 = -1996.24424431 -1996.29522384 -1996.29522384 Force two-norm initial, final = 12.305 2.2026e-09 Force max component initial, final = 11.5538 2.17093e-09 Final line search alpha, max atom move = 1 2.17093e-09 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3654 | 2.3654 | 2.3654 | 0.0 | 71.51 Neigh | 0.46429 | 0.46429 | 0.46429 | 0.0 | 14.04 Comm | 0.13626 | 0.13626 | 0.13626 | 0.0 | 4.12 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.03 Other | | 0.3403 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 180 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592544 -1997.1481 -1997.1481 -6066.2712 2222.4602 -2059.6038 -18361.67 -1997.1481 0 592600 -1997.2128 -1997.2128 -979.34781 -2201.379 177.13636 -913.80074 -1997.2128 0 592700 -1997.216 -1997.216 -57.661506 -38.525936 -115.88922 -18.569363 -1997.216 0 592800 -1997.2161 -1997.2161 -7.8811712 -14.901477 -4.8410652 -3.9009717 -1997.2161 0 592900 -1997.2161 -1997.2161 0.64158736 1.4373693 0.34092037 0.14647241 -1997.2161 0 593000 -1997.2161 -1997.2161 2.2439474 -0.7651576 2.4054329 5.0915671 -1997.2161 0 593100 -1997.2161 -1997.2161 -0.0022584625 -0.0013622803 -0.00073773839 -0.0046753687 -1997.2161 0 593200 -1997.2161 -1997.2161 0.00097347304 0.0033207967 0.0015645824 -0.00196496 -1997.2161 0 593300 -1997.2161 -1997.2161 3.495916e-07 3.8089089e-07 3.3423572e-07 3.336482e-07 -1997.2161 0 593336 -1997.2161 -1997.2161 1.7507796e-07 8.0300726e-07 3.0137334e-07 -5.7914672e-07 -1997.2161 0 Loop time of 3.03764 on 1 procs for 792 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.14814278 -1997.21605761 -1997.21605761 Force two-norm initial, final = 14.0921 7.57409e-10 Force max component initial, final = 13.2249 5.78104e-10 Final line search alpha, max atom move = 1 5.78104e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3295 | 2.3295 | 2.3295 | 0.0 | 76.69 Neigh | 0.30295 | 0.30295 | 0.30295 | 0.0 | 9.97 Comm | 0.083608 | 0.083608 | 0.083608 | 0.0 | 2.75 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.03 Other | | 0.3204 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593336 -1998.15 -1998.15 -6708.0832 2319.1722 -2418.4663 -20024.956 -1998.15 0 593400 -1998.2292 -1998.2292 -940.65822 -1878.7293 -615.42892 -327.81645 -1998.2292 0 593500 -1998.231 -1998.231 -107.31198 -59.263131 -297.32801 34.655202 -1998.231 0 593600 -1998.2311 -1998.2311 -7.5802194 -21.251297 5.8585971 -7.3479584 -1998.2311 0 593700 -1998.2311 -1998.2311 -2.2061634 -4.6058203 -1.6483215 -0.36434852 -1998.2311 0 593800 -1998.2311 -1998.2311 2.4782987 3.5937194 -0.72684297 4.5680197 -1998.2311 0 593900 -1998.2311 -1998.2311 -1.3388922 -0.79344907 -1.5506761 -1.6725516 -1998.2311 0 594000 -1998.2311 -1998.2311 -0.0041226635 -0.0038909091 -0.0036980426 -0.0047790388 -1998.2311 0 594100 -1998.2311 -1998.2311 4.6047848e-05 8.0358263e-05 4.3064418e-05 1.4720863e-05 -1998.2311 0 594200 -1998.2311 -1998.2311 -1.7944471e-07 -2.5428954e-07 -2.7228669e-07 -1.1757893e-08 -1998.2311 0 594222 -1998.2311 -1998.2311 -1.1793954e-07 -3.5003425e-07 -9.3432824e-09 5.5589208e-09 -1998.2311 0 Loop time of 3.41759 on 1 procs for 886 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 = -1998.14996158 -1998.23105788 -1998.23105788 Force two-norm initial, final = 15.3659 3.2622e-10 Force max component initial, final = 14.4176 2.51892e-10 Final line search alpha, max atom move = 1 2.51892e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3665 | 2.3665 | 2.3665 | 0.0 | 69.24 Neigh | 0.49342 | 0.49342 | 0.49342 | 0.0 | 14.44 Comm | 0.14483 | 0.14483 | 0.14483 | 0.0 | 4.24 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.03 Other | | 0.4116 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 231 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594222 -1999.1845 -1999.1845 -6675.1005 2432.668 -2599.8749 -19858.095 -1999.1845 0 594300 -1999.2655 -1999.2655 -114.3338 -1247.8024 318.37352 586.42745 -1999.2655 0 594400 -1999.2668 -1999.2668 -59.02334 -27.859773 -62.940081 -86.270165 -1999.2668 0 594500 -1999.2668 -1999.2668 0.85569366 0.61129891 4.2527453 -2.2969632 -1999.2668 0 594600 -1999.2668 -1999.2668 -2.0155807 -2.6058779 4.4301267 -7.8709909 -1999.2668 0 594700 -1999.2668 -1999.2668 -0.23712366 0.14616751 -0.17216227 -0.68537622 -1999.2668 0 594800 -1999.2668 -1999.2668 0.031668695 0.07163893 -0.034084166 0.057451322 -1999.2668 0 594813 -1999.2668 -1999.2668 -0.037825188 -0.10744063 -0.016423229 0.010388297 -1999.2668 0 Loop time of 2.33349 on 1 procs for 591 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.18454013 -1999.26683308 -1999.26683308 Force two-norm initial, final = 15.2913 0.000101021 Force max component initial, final = 14.2918 7.72847e-05 Final line search alpha, max atom move = 1 7.72847e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4848 | 1.4848 | 1.4848 | 0.0 | 63.63 Neigh | 0.44423 | 0.44423 | 0.44423 | 0.0 | 19.04 Comm | 0.14336 | 0.14336 | 0.14336 | 0.0 | 6.14 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.016313 | 0.016313 | 0.016313 | 0.0 | 0.70 Other | | 0.2447 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 148 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594813 -2000.1354 -2000.1354 -6055.1675 2345.4337 -2679.6692 -17831.267 -2000.1354 0 594900 -2000.2016 -2000.2016 -66.534968 -26.033317 -94.779117 -78.792471 -2000.2016 0 595000 -2000.2025 -2000.2025 -79.866467 -20.256626 -97.019171 -122.32361 -2000.2025 0 595100 -2000.2025 -2000.2025 2.3981173 2.0251164 1.4296261 3.7396093 -2000.2025 0 595200 -2000.2025 -2000.2025 5.0589044 10.421136 4.294446 0.4611314 -2000.2025 0 595300 -2000.2025 -2000.2025 -0.82147593 0.43481064 -2.6945812 -0.20465723 -2000.2025 0 595337 -2000.2025 -2000.2025 -0.37159396 -0.33424619 -0.50716324 -0.27337245 -2000.2025 0 Loop time of 1.94934 on 1 procs for 524 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 = -2000.13538169 -2000.20252682 -2000.20252682 Force two-norm initial, final = 13.7858 0.000693703 Force max component initial, final = 12.8283 0.000364775 Final line search alpha, max atom move = 1 0.000364775 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3086 | 1.3086 | 1.3086 | 0.0 | 67.13 Neigh | 0.37795 | 0.37795 | 0.37795 | 0.0 | 19.39 Comm | 0.10715 | 0.10715 | 0.10715 | 0.0 | 5.50 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.03 Other | | 0.155 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 188 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595337 -2000.8404 -2000.8404 -4402.7852 2104.5485 -2403.1089 -12909.795 -2000.8404 0 595400 -2000.8742 -2000.8742 206.4428 -378.51294 1727.5202 -729.67884 -2000.8742 0 595500 -2000.8753 -2000.8753 85.737823 118.47845 33.958345 104.77668 -2000.8753 0 595600 -2000.8753 -2000.8753 22.104187 23.887634 -0.19763629 42.622563 -2000.8753 0 595700 -2000.8753 -2000.8753 -0.10031758 -0.87384363 2.3840012 -1.8111103 -2000.8753 0 595800 -2000.8753 -2000.8753 -0.022940632 -0.15032776 -0.016127686 0.09763355 -2000.8753 0 595900 -2000.8753 -2000.8753 -7.8843346e-05 -2.9825008e-05 -0.00042664071 0.00021993568 -2000.8753 0 596000 -2000.8753 -2000.8753 -3.9039398e-06 5.9272338e-06 -4.4238978e-05 2.6599925e-05 -2000.8753 0 596041 -2000.8753 -2000.8753 1.8071734e-07 -9.2848104e-07 2.2233416e-06 -7.5270853e-07 -2000.8753 0 Loop time of 2.53 on 1 procs for 704 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 = -2000.84036142 -2000.87531601 -2000.87531601 Force two-norm initial, final = 10.0807 1.85098e-09 Force max component initial, final = 9.2845 1.59876e-09 Final line search alpha, max atom move = 1 1.59876e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8913 | 1.8913 | 1.8913 | 0.0 | 74.76 Neigh | 0.25331 | 0.25331 | 0.25331 | 0.0 | 10.01 Comm | 0.06361 | 0.06361 | 0.06361 | 0.0 | 2.51 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.03 Other | | 0.3207 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 144 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596041 -2001.1127 -2001.1127 -1544.1968 1832.557 -1736.1803 -4728.967 -2001.1127 0 596100 -2001.1174 -2001.1174 93.188827 12.786405 161.86774 104.91234 -2001.1174 0 596200 -2001.1175 -2001.1175 -13.152954 -19.93683 -1.4531959 -18.068835 -2001.1175 0 596300 -2001.1175 -2001.1175 -2.212421 -8.4945498 -7.8522647 9.7095514 -2001.1175 0 596400 -2001.1175 -2001.1175 0.035892381 0.27964264 0.086352195 -0.25831769 -2001.1175 0 596500 -2001.1175 -2001.1175 0.010006251 0.0019446721 0.073385665 -0.045311584 -2001.1175 0 596600 -2001.1175 -2001.1175 0.00087507277 0.0012664934 -0.00072341329 0.0020821382 -2001.1175 0 596700 -2001.1175 -2001.1175 2.2329086e-05 -7.9808069e-05 4.9093184e-05 9.7702143e-05 -2001.1175 0 596800 -2001.1175 -2001.1175 5.8036827e-06 6.2861195e-06 6.9583045e-06 4.166624e-06 -2001.1175 0 596849 -2001.1175 -2001.1175 -1.1283166e-07 -1.4365636e-07 -1.2738088e-07 -6.7457751e-08 -2001.1175 0 Loop time of 3.24681 on 1 procs for 808 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.112725 -2001.11750557 -2001.11750557 Force two-norm initial, final = 4.03589 1.95259e-10 Force max component initial, final = 3.4002 1.03274e-10 Final line search alpha, max atom move = 1 1.03274e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5069 | 2.5069 | 2.5069 | 0.0 | 77.21 Neigh | 0.25201 | 0.25201 | 0.25201 | 0.0 | 7.76 Comm | 0.10713 | 0.10713 | 0.10713 | 0.0 | 3.30 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.03 Other | | 0.3795 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 124 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 : 596849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596849 -2000.8344 -2000.8344 1955.804 1176.5331 -815.59682 5506.4756 -2000.8344 0 596900 -2000.84 -2000.84 1.421607 26.530079 31.505618 -53.770876 -2000.84 0 597000 -2000.8402 -2000.8402 -39.060907 -85.278551 -10.752067 -21.152104 -2000.8402 0 597100 -2000.8402 -2000.8402 -1.6654819 -0.68753573 -1.9420979 -2.3668119 -2000.8402 0 597200 -2000.8402 -2000.8402 -0.77932948 -0.84484665 -0.55139828 -0.94174351 -2000.8402 0 597290 -2000.8402 -2000.8402 0.04961462 0.052843945 0.053868344 0.042131572 -2000.8402 0 Loop time of 1.87617 on 1 procs for 441 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 = -2000.83436103 -2000.84020262 -2000.84020262 Force two-norm initial, final = 4.31331 6.35376e-05 Force max component initial, final = 3.95893 3.87338e-05 Final line search alpha, max atom move = 1 3.87338e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3432 | 1.3432 | 1.3432 | 0.0 | 71.59 Neigh | 0.23583 | 0.23583 | 0.23583 | 0.0 | 12.57 Comm | 0.10193 | 0.10193 | 0.10193 | 0.0 | 5.43 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.03 Other | | 0.1946 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597290 -2000.0458 -2000.0458 5480.4073 489.63265 183.51983 15768.07 -2000.0458 0 597300 -2000.0822 -2000.0822 1214.524 1274.7679 -54.858291 2423.6623 -2000.0822 0 597400 -2000.091 -2000.091 -50.142633 -41.321976 3.9148932 -113.02082 -2000.091 0 597500 -2000.0911 -2000.0911 -4.6202036 85.923071 -123.19304 23.409355 -2000.0911 0 597600 -2000.0911 -2000.0911 -10.420807 -36.848637 1.7285414 3.8576738 -2000.0911 0 597700 -2000.0911 -2000.0911 -1.5766684 -0.087622079 -0.43889716 -4.2034861 -2000.0911 0 597800 -2000.0911 -2000.0911 -0.00078696022 -0.049272511 0.0088387975 0.038072833 -2000.0911 0 597900 -2000.0911 -2000.0911 -0.00023552534 -0.00019371278 -3.5750123e-05 -0.00047711313 -2000.0911 0 598000 -2000.0911 -2000.0911 3.6797547e-08 5.3773065e-08 3.7889137e-07 -3.2227179e-07 -2000.0911 0 598027 -2000.0911 -2000.0911 -8.4875039e-07 -2.1978661e-07 -5.3169976e-07 -1.7947648e-06 -2000.0911 0 Loop time of 3.17602 on 1 procs for 737 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 = -2000.04576782 -2000.09109338 -2000.09109338 Force two-norm initial, final = 11.9975 1.51847e-09 Force max component initial, final = 11.3377 1.29041e-09 Final line search alpha, max atom move = 1 1.29041e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3708 | 2.3708 | 2.3708 | 0.0 | 74.65 Neigh | 0.45463 | 0.45463 | 0.45463 | 0.0 | 14.31 Comm | 0.10334 | 0.10334 | 0.10334 | 0.0 | 3.25 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.03 Other | | 0.2461 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 184 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598027 -1998.9297 -1998.9297 7977.791 -544.82583 956.3276 23521.871 -1998.9297 0 598100 -1999.0237 -1999.0237 215.09593 419.66869 334.32005 -108.70095 -1999.0237 0 598200 -1999.0251 -1999.0251 29.818704 -24.101098 9.5392411 104.01797 -1999.0251 0 598300 -1999.0251 -1999.0251 14.879649 44.621636 7.8091222 -7.7918113 -1999.0251 0 598400 -1999.0251 -1999.0251 2.6051268 1.5363783 2.3306071 3.9483949 -1999.0251 0 598500 -1999.0251 -1999.0251 -1.787329 -3.0511343 -2.933862 0.62300936 -1999.0251 0 598600 -1999.0251 -1999.0251 0.07209758 0.064436681 0.49668783 -0.34483177 -1999.0251 0 598700 -1999.0251 -1999.0251 5.7185617e-05 -0.11327552 0.15020098 -0.036753902 -1999.0251 0 598800 -1999.0251 -1999.0251 0.0076280645 0.016935983 -0.014538142 0.020486352 -1999.0251 0 598900 -1999.0251 -1999.0251 -5.1128027e-06 -2.3041779e-05 -2.550726e-06 1.0254097e-05 -1999.0251 0 598963 -1999.0251 -1999.0251 -3.3173606e-08 -1.4609557e-07 -9.9747145e-08 1.463219e-07 -1999.0251 0 Loop time of 4.0554 on 1 procs for 936 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 = -1998.92966444 -1999.02513874 -1999.02513874 Force two-norm initial, final = 17.8903 2.18132e-10 Force max component initial, final = 16.9173 1.05228e-10 Final line search alpha, max atom move = 1 1.05228e-10 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9834 | 2.9834 | 2.9834 | 0.0 | 73.57 Neigh | 0.49713 | 0.49713 | 0.49713 | 0.0 | 12.26 Comm | 0.1666 | 0.1666 | 0.1666 | 0.0 | 4.11 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.001224 | 0.001224 | 0.001224 | 0.0 | 0.03 Other | | 0.4068 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 210 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598963 -1997.6909 -1997.6909 9310.2252 -1042.0171 1397.4826 27575.21 -1997.6909 0 599000 -1997.8104 -1997.8104 -171.53291 -1043.3397 1258.573 -729.83203 -1997.8104 0 599100 -1997.8176 -1997.8176 -58.459247 -82.019488 -117.50704 24.148787 -1997.8176 0 599200 -1997.8177 -1997.8177 2.1696586 22.934465 8.9607784 -25.386267 -1997.8177 0 599300 -1997.8177 -1997.8177 -10.658124 -11.569486 -13.176331 -7.2285539 -1997.8177 0 599400 -1997.8177 -1997.8177 -1.7814251 -3.2961334 0.45296109 -2.501103 -1997.8177 0 599500 -1997.8177 -1997.8177 -0.40060558 0.71979276 -0.76632986 -1.1552796 -1997.8177 0 599600 -1997.8177 -1997.8177 0.3845005 0.27932361 0.32226363 0.55191425 -1997.8177 0 599700 -1997.8177 -1997.8177 -0.026675818 -0.011442051 -0.046792751 -0.021792652 -1997.8177 0 599800 -1997.8177 -1997.8177 -3.1026732e-07 -7.2840539e-06 5.6913514e-06 6.6190054e-07 -1997.8177 0 599882 -1997.8177 -1997.8177 2.0207292e-07 1.3667543e-07 2.2122715e-07 2.4831617e-07 -1997.8177 0 Loop time of 3.07475 on 1 procs for 919 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.69086502 -1997.81766076 -1997.81766076 Force two-norm initial, final = 20.9766 2.61372e-10 Force max component initial, final = 19.84 1.78648e-10 Final line search alpha, max atom move = 1 1.78648e-10 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3203 | 2.3203 | 2.3203 | 0.0 | 75.46 Neigh | 0.36892 | 0.36892 | 0.36892 | 0.0 | 12.00 Comm | 0.086024 | 0.086024 | 0.086024 | 0.0 | 2.80 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.03 Other | | 0.2983 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 199 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599882 -1996.474 -1996.474 9383.9291 -1677.9649 1540.7834 28288.969 -1996.474 0 599900 -1996.5896 -1996.5896 4492.1739 2055.2515 9654.8213 1766.4487 -1996.5896 0 600000 -1996.6043 -1996.6043 -324.59662 -102.13149 -928.68067 57.022289 -1996.6043 0 600100 -1996.6051 -1996.6051 -3.3437563 2.4996084 -10.595475 -1.9354019 -1996.6051 0 600200 -1996.6052 -1996.6052 4.1654255 30.01141 1.5931168 -19.108251 -1996.6052 0 600300 -1996.6052 -1996.6052 -5.92665 11.262784 -18.502377 -10.540357 -1996.6052 0 600400 -1996.6052 -1996.6052 -0.22215883 0.029393993 -1.1099484 0.4140779 -1996.6052 0 600500 -1996.6052 -1996.6052 -0.0039352432 -0.00044543092 -0.0051673405 -0.006192958 -1996.6052 0 600540 -1996.6052 -1996.6052 -0.0010298459 -0.00290153 0.00080046996 -0.00098847765 -1996.6052 0 Loop time of 2.29426 on 1 procs for 658 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 = -1996.47401299 -1996.60515406 -1996.60515406 Force two-norm initial, final = 21.5331 3.09691e-06 Force max component initial, final = 20.3627 2.08979e-06 Final line search alpha, max atom move = 1 2.08979e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.635 | 1.635 | 1.635 | 0.0 | 71.27 Neigh | 0.34037 | 0.34037 | 0.34037 | 0.0 | 14.84 Comm | 0.087734 | 0.087734 | 0.087734 | 0.0 | 3.82 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.03 Other | | 0.2303 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 188 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600540 -1996.0751 -1996.0751 3762.2951 846.33893 -969.445 11409.991 -1996.0751 0 600600 -1996.0971 -1996.0971 49.137288 -347.69281 349.57387 145.53081 -1996.0971 0 600700 -1996.0977 -1996.0977 72.357454 173.6048 38.27104 5.1965221 -1996.0977 0 600800 -1996.0977 -1996.0977 14.506694 25.306897 15.770093 2.4430922 -1996.0977 0 600900 -1996.0977 -1996.0977 0.72621767 -5.0947408 10.497388 -3.2239942 -1996.0977 0 601000 -1996.0977 -1996.0977 -2.0350232 0.41980028 -3.3238487 -3.2010212 -1996.0977 0 601100 -1996.0977 -1996.0977 -1.6342047 -1.4232082 -1.408622 -2.070784 -1996.0977 0 601200 -1996.0977 -1996.0977 -1.1986317 -1.7725773 0.66542464 -2.4887423 -1996.0977 0 601300 -1996.0977 -1996.0977 -1.5414039 0.10130357 -2.2466985 -2.4788169 -1996.0977 0 601400 -1996.0977 -1996.0977 0.11366739 0.96313161 -0.6524752 0.030345762 -1996.0977 0 601500 -1996.0977 -1996.0977 0.091598835 -0.20173065 0.048099641 0.42842752 -1996.0977 0 601600 -1996.0977 -1996.0977 0.0018046901 -0.093243516 0.1841774 -0.085519811 -1996.0977 0 601700 -1996.0977 -1996.0977 -0.0064372674 -0.0048820567 -0.011464299 -0.0029654462 -1996.0977 0 601800 -1996.0977 -1996.0977 -4.0036288e-05 -3.7988621e-06 -2.8172499e-05 -8.8137502e-05 -1996.0977 0 601802 -1996.0977 -1996.0977 6.2318953e-05 1.8374093e-05 -0.00035695258 0.00052553534 -1996.0977 0 Loop time of 4.07194 on 1 procs for 1262 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 = -1996.07511005 -1996.09771574 -1996.09771574 Force two-norm initial, final = 8.70218 4.91167e-07 Force max component initial, final = 8.21693 3.78459e-07 Final line search alpha, max atom move = 1 3.78459e-07 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1626 | 3.1626 | 3.1626 | 0.0 | 77.67 Neigh | 0.34507 | 0.34507 | 0.34507 | 0.0 | 8.47 Comm | 0.11399 | 0.11399 | 0.11399 | 0.0 | 2.80 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.01 Modify | 0.0014327 | 0.0014327 | 0.0014327 | 0.0 | 0.04 Other | | 0.4485 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 184 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601802 -1994.8339 -1994.8339 9020.1275 -1818.6973 1183.5614 27695.519 -1994.8339 0 601900 -1994.9546 -1994.9546 -208.01699 171.92218 -633.15363 -162.81951 -1994.9546 0 602000 -1994.9559 -1994.9559 -6.4561497 -17.851096 1.2595952 -2.7769478 -1994.9559 0 602100 -1994.9559 -1994.9559 -3.5296515 -1.7259839 -4.1408084 -4.7221622 -1994.9559 0 602200 -1994.9559 -1994.9559 -3.4430148 -16.881727 15.364699 -8.8120162 -1994.9559 0 602300 -1994.9559 -1994.9559 -1.4168423 -0.53798711 -1.9685357 -1.7440041 -1994.9559 0 602400 -1994.9559 -1994.9559 -0.30488164 0.13868106 -0.7332944 -0.32003158 -1994.9559 0 602500 -1994.9559 -1994.9559 -0.16946851 0.0096405305 -0.49028444 -0.02776161 -1994.9559 0 602600 -1994.9559 -1994.9559 -0.31280771 -0.29657677 -0.2049174 -0.43692896 -1994.9559 0 602700 -1994.9559 -1994.9559 0.031105127 0.35293879 -0.005811878 -0.25381153 -1994.9559 0 602800 -1994.9559 -1994.9559 -0.19262699 -0.179053 -0.44390012 0.045072141 -1994.9559 0 602900 -1994.9559 -1994.9559 -0.18809237 -0.19355898 -0.058148578 -0.31256955 -1994.9559 0 603000 -1994.9559 -1994.9559 -0.00028820914 -0.0011446159 0.0035817681 -0.0033017797 -1994.9559 0 603100 -1994.9559 -1994.9559 0.00057691892 0.0050678904 -0.0019488899 -0.0013882438 -1994.9559 0 603200 -1994.9559 -1994.9559 0.00010579064 0.00010766075 0.00017499401 3.4717151e-05 -1994.9559 0 603287 -1994.9559 -1994.9559 -6.737239e-08 -2.9055545e-07 -8.3454673e-07 9.2298502e-07 -1994.9559 0 Loop time of 5.17046 on 1 procs for 1485 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.83386937 -1994.95586809 -1994.95586809 Force two-norm initial, final = 21.0395 9.73648e-10 Force max component initial, final = 19.949 6.64805e-10 Final line search alpha, max atom move = 1 6.64805e-10 Iterations, force evaluations = 1485 2970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0342 | 4.0342 | 4.0342 | 0.0 | 78.02 Neigh | 0.55056 | 0.55056 | 0.55056 | 0.0 | 10.65 Comm | 0.17488 | 0.17488 | 0.17488 | 0.0 | 3.38 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.01 Modify | 0.0016556 | 0.0016556 | 0.0016556 | 0.0 | 0.03 Other | | 0.4088 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 197 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603287 -1993.8623 -1993.8623 7845.3648 -1896.0394 1058.831 24373.303 -1993.8623 0 603300 -1993.9398 -1993.9398 2794.7021 3629.4989 1437.0546 3317.5528 -1993.9398 0 603400 -1993.9575 -1993.9575 -267.9887 425.50599 -787.15738 -442.31471 -1993.9575 0 603500 -1993.9581 -1993.9581 28.134973 -13.326959 2.3759034 95.355973 -1993.9581 0 603600 -1993.9581 -1993.9581 2.2066698 -15.396974 34.58202 -12.565036 -1993.9581 0 603700 -1993.9581 -1993.9581 -3.1903083 -4.5814711 -2.8358163 -2.1536375 -1993.9581 0 603800 -1993.9581 -1993.9581 -0.69310764 0.43672533 -0.72464227 -1.791406 -1993.9581 0 603900 -1993.9581 -1993.9581 -1.2813043 -3.2198139 1.5250904 -2.1491895 -1993.9581 0 604000 -1993.9581 -1993.9581 -0.082768844 -0.14205495 -0.20861096 0.10235938 -1993.9581 0 604021 -1993.9581 -1993.9581 -0.35162572 -0.62982657 -1.3134662 0.88841558 -1993.9581 0 Loop time of 2.71543 on 1 procs for 734 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 = -1993.86227352 -1993.9580996 -1993.9580996 Force two-norm initial, final = 18.5302 0.00123343 Force max component initial, final = 17.5645 0.000946904 Final line search alpha, max atom move = 1 0.000946904 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9336 | 1.9336 | 1.9336 | 0.0 | 71.21 Neigh | 0.47464 | 0.47464 | 0.47464 | 0.0 | 17.48 Comm | 0.12757 | 0.12757 | 0.12757 | 0.0 | 4.70 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.03 Other | | 0.1785 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 218 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604021 -1993.0479 -1993.0479 6602.9284 -1835.5285 987.67822 20656.635 -1993.0479 0 604100 -1993.116 -1993.116 -547.7976 -701.11781 -645.31872 -296.95627 -1993.116 0 604200 -1993.1172 -1993.1172 -7.3809138 -22.133376 1.4049684 -1.4143336 -1993.1172 0 604300 -1993.1172 -1993.1172 5.005055 -15.919716 25.791856 5.1430249 -1993.1172 0 604400 -1993.1172 -1993.1172 -5.6885559 3.1078038 -10.509104 -9.6643674 -1993.1172 0 604500 -1993.1172 -1993.1172 -0.094109387 -0.033706294 -0.10763346 -0.14098841 -1993.1172 0 604600 -1993.1172 -1993.1172 -0.11006504 -0.078163715 -0.1205309 -0.13150052 -1993.1172 0 604700 -1993.1172 -1993.1172 -0.16516199 -0.21378771 -0.039417742 -0.24228052 -1993.1172 0 604800 -1993.1172 -1993.1172 -0.00060602524 -0.0049862112 -0.0020406071 0.0052087425 -1993.1172 0 604900 -1993.1172 -1993.1172 -2.7679788e-05 5.2523707e-05 -2.1616337e-05 -0.00011394673 -1993.1172 0 605000 -1993.1172 -1993.1172 -1.8705402e-06 -3.7234934e-06 -2.2425748e-06 3.5444769e-07 -1993.1172 0 605100 -1993.1172 -1993.1172 1.8292154e-08 -1.3891991e-07 -1.6610939e-07 3.5990576e-07 -1993.1172 0 605114 -1993.1172 -1993.1172 -5.9134572e-08 -1.6276324e-07 -7.4872792e-08 6.023232e-08 -1993.1172 0 Loop time of 3.85396 on 1 procs for 1093 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 = -1993.04792787 -1993.11722963 -1993.11722963 Force two-norm initial, final = 15.7158 1.59775e-10 Force max component initial, final = 14.8925 1.17395e-10 Final line search alpha, max atom move = 1 1.17395e-10 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9768 | 2.9768 | 2.9768 | 0.0 | 77.24 Neigh | 0.47289 | 0.47289 | 0.47289 | 0.0 | 12.27 Comm | 0.10708 | 0.10708 | 0.10708 | 0.0 | 2.78 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0012698 | 0.0012698 | 0.0012698 | 0.0 | 0.03 Other | | 0.2957 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 223 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605114 -1992.3892 -1992.3892 5374.6159 -1546.353 773.73951 16896.461 -1992.3892 0 605200 -1992.4354 -1992.4354 141.83152 -428.66581 141.25209 712.90828 -1992.4354 0 605300 -1992.4358 -1992.4358 -44.734991 -37.690279 -39.336139 -57.178555 -1992.4358 0 605400 -1992.4358 -1992.4358 12.74817 24.360008 7.1264014 6.7581021 -1992.4358 0 605500 -1992.4358 -1992.4358 0.52343584 0.4406583 -0.10783504 1.2374843 -1992.4358 0 605600 -1992.4358 -1992.4358 0.001728908 -0.07342768 0.096023787 -0.017409382 -1992.4358 0 605700 -1992.4358 -1992.4358 -0.00054966062 0.0017951481 -0.0026368095 -0.00080732046 -1992.4358 0 605800 -1992.4358 -1992.4358 0.00018820079 -8.241318e-05 0.00073218952 -8.5173967e-05 -1992.4358 0 605900 -1992.4358 -1992.4358 3.7993623e-06 3.1396615e-06 8.7843486e-07 7.3799905e-06 -1992.4358 0 605991 -1992.4358 -1992.4358 -4.0027258e-07 -7.6688917e-07 7.42141e-08 -5.0814267e-07 -1992.4358 0 Loop time of 3.20102 on 1 procs for 877 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.38924272 -1992.43584356 -1992.43584356 Force two-norm initial, final = 12.8455 6.79508e-10 Force max component initial, final = 12.1861 5.53291e-10 Final line search alpha, max atom move = 1 5.53291e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3681 | 2.3681 | 2.3681 | 0.0 | 73.98 Neigh | 0.40183 | 0.40183 | 0.40183 | 0.0 | 12.55 Comm | 0.092367 | 0.092367 | 0.092367 | 0.0 | 2.89 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.03 Other | | 0.3375 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 161 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605991 -1991.8835 -1991.8835 4136.6231 -1201.2767 602.09615 13009.05 -1991.8835 0 606000 -1991.9051 -1991.9051 -3486.1643 1598.1753 -8462.3436 -3594.3246 -1991.9051 0 606100 -1991.9114 -1991.9114 314.48821 225.82089 416.35011 301.29362 -1991.9114 0 606200 -1991.9115 -1991.9115 -4.0590728 26.656805 -21.796082 -17.037941 -1991.9115 0 606300 -1991.9115 -1991.9115 17.167921 21.249207 22.538771 7.7157836 -1991.9115 0 606400 -1991.9115 -1991.9115 -2.7969165 -3.1761771 -2.8497879 -2.3647843 -1991.9115 0 606500 -1991.9115 -1991.9115 -0.4577358 0.032536418 -0.67957774 -0.72616608 -1991.9115 0 606538 -1991.9115 -1991.9115 -0.19739302 -0.056429089 -0.15031684 -0.38543314 -1991.9115 0 Loop time of 2.3169 on 1 procs for 547 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.88354357 -1991.91146297 -1991.91146297 Force two-norm initial, final = 9.88713 0.000354862 Force max component initial, final = 9.38537 0.000278071 Final line search alpha, max atom move = 1 0.000278071 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6297 | 1.6297 | 1.6297 | 0.0 | 70.34 Neigh | 0.31538 | 0.31538 | 0.31538 | 0.0 | 13.61 Comm | 0.076176 | 0.076176 | 0.076176 | 0.0 | 3.29 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.03 Other | | 0.2948 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 147 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 : 606538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606538 -1991.5268 -1991.5268 2798.787 -1109.9674 376.75724 9129.5713 -1991.5268 0 606600 -1991.5404 -1991.5404 285.12355 -123.77443 537.05419 442.09091 -1991.5404 0 606700 -1991.5407 -1991.5407 -9.5170588 6.3984575 -15.479592 -19.470041 -1991.5407 0 606800 -1991.5407 -1991.5407 -2.2906814 4.521682 -0.11191817 -11.281808 -1991.5407 0 606900 -1991.5407 -1991.5407 -4.255016 -3.0427681 7.1522588 -16.874539 -1991.5407 0 607000 -1991.5407 -1991.5407 -0.25613347 1.1392024 -1.0537426 -0.85386018 -1991.5407 0 607100 -1991.5407 -1991.5407 -0.27203913 0.090671491 -0.55830026 -0.34848862 -1991.5407 0 607200 -1991.5407 -1991.5407 0.010195236 0.077319713 -0.053588751 0.0068547473 -1991.5407 0 607225 -1991.5407 -1991.5407 0.11534373 0.31718261 -0.0086626915 0.037511288 -1991.5407 0 Loop time of 2.68176 on 1 procs for 687 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 = -1991.52675453 -1991.54074681 -1991.54074681 Force two-norm initial, final = 6.95636 0.000235195 Force max component initial, final = 6.58814 0.000228931 Final line search alpha, max atom move = 1 0.000228931 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9327 | 1.9327 | 1.9327 | 0.0 | 72.07 Neigh | 0.41515 | 0.41515 | 0.41515 | 0.0 | 15.48 Comm | 0.10014 | 0.10014 | 0.10014 | 0.0 | 3.73 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.03 Other | | 0.2327 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 154 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 : 607225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607225 -1991.3147 -1991.3147 1819.4631 -399.8377 295.52905 5562.6979 -1991.3147 0 607300 -1991.3197 -1991.3197 81.227081 6.0444216 210.70612 26.930702 -1991.3197 0 607400 -1991.3198 -1991.3198 -13.626064 0.05316667 -14.689785 -26.241574 -1991.3198 0 607500 -1991.3198 -1991.3198 0.58303407 -15.225061 3.7189255 13.255237 -1991.3198 0 607600 -1991.3198 -1991.3198 -0.63399994 -0.76076715 -0.49447614 -0.64675652 -1991.3198 0 607700 -1991.3198 -1991.3198 -0.01397709 0.0049159556 0.017380577 -0.064227803 -1991.3198 0 607800 -1991.3198 -1991.3198 0.036634416 0.037619447 -0.0071985968 0.079482397 -1991.3198 0 607900 -1991.3198 -1991.3198 0.0011490239 0.001907501 0.0095957037 -0.0080561329 -1991.3198 0 608000 -1991.3198 -1991.3198 -4.9134121e-07 4.7366344e-06 -7.8158948e-07 -5.4290685e-06 -1991.3198 0 608100 -1991.3198 -1991.3198 1.1802714e-07 8.1665518e-07 1.2064448e-06 -1.6690185e-06 -1991.3198 0 608146 -1991.3198 -1991.3198 3.1597726e-08 1.1479081e-07 1.1140058e-07 -1.3139821e-07 -1991.3198 0 Loop time of 3.05643 on 1 procs for 921 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.31470495 -1991.31981969 -1991.31981969 Force two-norm initial, final = 4.21324 3.96041e-10 Force max component initial, final = 4.01488 9.48372e-11 Final line search alpha, max atom move = 1 9.48372e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3313 | 2.3313 | 2.3313 | 0.0 | 76.28 Neigh | 0.26951 | 0.26951 | 0.26951 | 0.0 | 8.82 Comm | 0.093868 | 0.093868 | 0.093868 | 0.0 | 3.07 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.03 Other | | 0.3604 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62517 ave 62517 max 62517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62517 Ave neighs/atom = 538.94 Neighbor list builds = 126 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 : 608146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608146 -1991.2462 -1991.2462 516.7785 -208.25264 63.759791 1694.8283 -1991.2462 0 608200 -1991.2467 -1991.2467 89.279701 165.61471 48.977038 53.24736 -1991.2467 0 608300 -1991.2467 -1991.2467 -1.5581948 -3.9343347 -1.8088503 1.0686007 -1991.2467 0 608400 -1991.2467 -1991.2467 0.095813011 0.68291719 -0.28117854 -0.11429961 -1991.2467 0 608500 -1991.2467 -1991.2467 0.012491975 0.0093742895 0.023462561 0.0046390737 -1991.2467 0 608600 -1991.2467 -1991.2467 0.013634238 0.02850099 0.0091031197 0.0032986032 -1991.2467 0 608700 -1991.2467 -1991.2467 8.7216325e-05 -0.00063688859 0.0016282028 -0.00072966527 -1991.2467 0 608800 -1991.2467 -1991.2467 1.8488651e-06 -7.8202893e-06 -1.986061e-06 1.5352946e-05 -1991.2467 0 608852 -1991.2467 -1991.2467 -5.7231651e-06 -5.5738163e-06 -5.5212956e-06 -6.0743833e-06 -1991.2467 0 Loop time of 2.57328 on 1 procs for 706 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 = -1991.24619812 -1991.24673393 -1991.24673393 Force two-norm initial, final = 1.29692 7.57906e-09 Force max component initial, final = 1.22338 4.38468e-09 Final line search alpha, max atom move = 1 4.38468e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0561 | 2.0561 | 2.0561 | 0.0 | 79.90 Neigh | 0.15791 | 0.15791 | 0.15791 | 0.0 | 6.14 Comm | 0.1117 | 0.1117 | 0.1117 | 0.0 | 4.34 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.03 Other | | 0.2465 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 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 : 608852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608852 -1991.32 -1991.32 -527.33862 219.01957 -79.875194 -1721.1602 -1991.32 0 608900 -1991.3205 -1991.3205 186.24544 279.82165 154.96134 123.95333 -1991.3205 0 609000 -1991.3205 -1991.3205 3.2686396 2.290743 4.1837499 3.3314259 -1991.3205 0 609100 -1991.3205 -1991.3205 -1.2504183 -2.540109 -0.53694622 -0.67419984 -1991.3205 0 609200 -1991.3205 -1991.3205 -1.337654 -1.8862516 -2.1458654 0.019155074 -1991.3205 0 609300 -1991.3205 -1991.3205 0.096298688 -0.36610834 0.010337859 0.64466655 -1991.3205 0 609400 -1991.3205 -1991.3205 0.01376235 -0.011404802 0.051734446 0.00095740558 -1991.3205 0 609500 -1991.3205 -1991.3205 -0.034604815 -0.025442544 -0.050729432 -0.02764247 -1991.3205 0 609600 -1991.3205 -1991.3205 -0.00039271115 -0.00046151736 -0.0008993431 0.00018272702 -1991.3205 0 609700 -1991.3205 -1991.3205 2.4102339e-07 -6.4388762e-07 2.2557914e-07 1.1413786e-06 -1991.3205 0 609709 -1991.3205 -1991.3205 6.5659772e-08 3.7168608e-07 4.9182225e-08 -2.2388899e-07 -1991.3205 0 Loop time of 3.04108 on 1 procs for 857 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 = -1991.31996732 -1991.3204948 -1991.3204948 Force two-norm initial, final = 1.31287 5.27833e-10 Force max component initial, final = 1.24243 2.68293e-10 Final line search alpha, max atom move = 1 2.68293e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3591 | 2.3591 | 2.3591 | 0.0 | 77.57 Neigh | 0.14931 | 0.14931 | 0.14931 | 0.0 | 4.91 Comm | 0.10395 | 0.10395 | 0.10395 | 0.0 | 3.42 Output | 0.016856 | 0.016856 | 0.016856 | 0.0 | 0.55 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.03 Other | | 0.4109 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62517 ave 62517 max 62517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62517 Ave neighs/atom = 538.94 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 : 609709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609709 -1991.5369 -1991.5369 -1589.9374 576.88913 -185.57587 -5161.1255 -1991.5369 0 609800 -1991.5416 -1991.5416 -254.29148 -20.30227 -338.79784 -403.77434 -1991.5416 0 609900 -1991.5416 -1991.5416 -1.3225491 13.755617 2.1734582 -19.896722 -1991.5416 0 610000 -1991.5416 -1991.5416 -9.1930188 -11.560396 -8.5346672 -7.4839931 -1991.5416 0 610100 -1991.5416 -1991.5416 1.0102257 0.35078573 1.3096725 1.3702189 -1991.5416 0 610200 -1991.5416 -1991.5416 0.03474341 -0.0058242726 0.096928201 0.0131263 -1991.5416 0 610300 -1991.5416 -1991.5416 0.054959521 0.049347717 0.0053104403 0.11022041 -1991.5416 0 610400 -1991.5416 -1991.5416 0.038928017 0.046775176 0.098520527 -0.028511652 -1991.5416 0 610500 -1991.5416 -1991.5416 2.7794543e-05 0.00027942183 -0.00030819647 0.00011215827 -1991.5416 0 610576 -1991.5416 -1991.5416 9.6756619e-07 7.2008651e-07 2.1691191e-07 1.9657002e-06 -1991.5416 0 Loop time of 3.27589 on 1 procs for 867 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 = -1991.53685137 -1991.54164683 -1991.54164683 Force two-norm initial, final = 3.92674 5.71141e-09 Force max component initial, final = 3.72546 1.4189e-09 Final line search alpha, max atom move = 1 1.4189e-09 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5265 | 2.5265 | 2.5265 | 0.0 | 77.12 Neigh | 0.24069 | 0.24069 | 0.24069 | 0.0 | 7.35 Comm | 0.10646 | 0.10646 | 0.10646 | 0.0 | 3.25 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.017197 | 0.017197 | 0.017197 | 0.0 | 0.52 Other | | 0.3848 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610576 -1991.8988 -1991.8988 -2653.5912 936.37283 -358.24696 -8538.8993 -1991.8988 0 610600 -1991.9106 -1991.9106 28.268549 216.54284 35.91414 -167.65133 -1991.9106 0 610700 -1991.9121 -1991.9121 -33.167662 -82.822788 -42.649198 25.968999 -1991.9121 0 610800 -1991.9121 -1991.9121 27.601738 -118.18109 104.80281 96.183494 -1991.9121 0 610900 -1991.9121 -1991.9121 -0.82265765 -1.1616828 -5.0389868 3.7326966 -1991.9121 0 611000 -1991.9121 -1991.9121 0.070390802 -0.18285346 1.2061115 -0.81208568 -1991.9121 0 611100 -1991.9121 -1991.9121 0.66582097 0.97081032 0.28012763 0.74652496 -1991.9121 0 611200 -1991.9121 -1991.9121 -0.11846725 -0.3814109 -0.43567145 0.46168059 -1991.9121 0 611300 -1991.9121 -1991.9121 0.013832978 -0.0093434721 0.058612444 -0.0077700369 -1991.9121 0 611337 -1991.9121 -1991.9121 -0.12429789 -0.14261869 -0.030429276 -0.19984569 -1991.9121 0 Loop time of 2.84941 on 1 procs for 761 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 = -1991.89877026 -1991.91209828 -1991.91209828 Force two-norm initial, final = 6.49533 0.000180335 Force max component initial, final = 6.163 0.00014424 Final line search alpha, max atom move = 1 0.00014424 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1009 | 2.1009 | 2.1009 | 0.0 | 73.73 Neigh | 0.40543 | 0.40543 | 0.40543 | 0.0 | 14.23 Comm | 0.10226 | 0.10226 | 0.10226 | 0.0 | 3.59 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.03 Other | | 0.2397 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62421 ave 62421 max 62421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62421 Ave neighs/atom = 538.112 Neighbor list builds = 144 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611337 -1992.4094 -1992.4094 -3767.7145 1054.4674 -539.8827 -11817.728 -1992.4094 0 611400 -1992.4348 -1992.4348 -161.30928 295.73218 -11.96308 -767.69693 -1992.4348 0 611500 -1992.4354 -1992.4354 -10.836167 -66.706439 -5.0635086 39.261445 -1992.4354 0 611600 -1992.4355 -1992.4355 -18.291162 -45.111647 2.4153291 -12.177168 -1992.4355 0 611700 -1992.4355 -1992.4355 -2.4698428 4.9091032 -5.9686952 -6.3499364 -1992.4355 0 611800 -1992.4355 -1992.4355 -1.2999372 -1.1017245 -1.1412059 -1.6568813 -1992.4355 0 611900 -1992.4355 -1992.4355 0.0092472366 0.081755935 -0.083074898 0.029060673 -1992.4355 0 612000 -1992.4355 -1992.4355 -2.423252e-05 -0.0015830865 0.00086723419 0.00064315475 -1992.4355 0 612100 -1992.4355 -1992.4355 -6.0005799e-07 2.5287692e-05 -2.9045839e-05 1.9579732e-06 -1992.4355 0 612124 -1992.4355 -1992.4355 1.8012496e-07 2.6911689e-07 -1.4578793e-08 2.8583678e-07 -1992.4355 0 Loop time of 2.95647 on 1 procs for 787 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.40938665 -1992.43545186 -1992.43545186 Force two-norm initial, final = 8.9764 2.95142e-10 Force max component initial, final = 8.52803 2.06268e-10 Final line search alpha, max atom move = 1 2.06268e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2803 | 2.2803 | 2.2803 | 0.0 | 77.13 Neigh | 0.32053 | 0.32053 | 0.32053 | 0.0 | 10.84 Comm | 0.10396 | 0.10396 | 0.10396 | 0.0 | 3.52 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.03 Other | | 0.2506 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62453 ave 62453 max 62453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62453 Ave neighs/atom = 538.388 Neighbor list builds = 132 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612124 -1993.0728 -1993.0728 -4771.8795 1324.1971 -673.6448 -14966.191 -1993.0728 0 612200 -1993.115 -1993.115 -86.417361 -84.515455 -249.60986 74.873237 -1993.115 0 612300 -1993.1155 -1993.1155 3.1767188 60.987969 -47.95179 -3.5060226 -1993.1155 0 612400 -1993.1155 -1993.1155 10.316652 16.323157 17.019795 -2.3929957 -1993.1155 0 612500 -1993.1155 -1993.1155 1.6412543 2.7568432 0.57845692 1.5884629 -1993.1155 0 612600 -1993.1155 -1993.1155 0.30569997 -1.7931282 2.5593655 0.15086253 -1993.1155 0 612700 -1993.1155 -1993.1155 0.39038387 -0.31226688 0.50116536 0.98225312 -1993.1155 0 612800 -1993.1155 -1993.1155 -0.11909842 -0.50171449 -0.24363389 0.38805312 -1993.1155 0 612900 -1993.1155 -1993.1155 -0.22273641 -0.39704557 -0.08532355 -0.1858401 -1993.1155 0 612902 -1993.1155 -1993.1155 -0.0030203867 0.011111412 -0.0088256531 -0.011346919 -1993.1155 0 Loop time of 3.13636 on 1 procs for 778 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.07281363 -1993.11553031 -1993.11553031 Force two-norm initial, final = 11.3704 3.9291e-05 Force max component initial, final = 10.7974 8.1863e-06 Final line search alpha, max atom move = 1 8.1863e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2051 | 2.2051 | 2.2051 | 0.0 | 70.31 Neigh | 0.4533 | 0.4533 | 0.4533 | 0.0 | 14.45 Comm | 0.10666 | 0.10666 | 0.10666 | 0.0 | 3.40 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.03 Other | | 0.3702 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 204 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612902 -1993.8918 -1993.8918 -5854.2318 1426.3225 -936.14062 -18052.877 -1993.8918 0 613000 -1993.9546 -1993.9546 623.9982 800.36766 1024.5208 47.106131 -1993.9546 0 613100 -1993.9549 -1993.9549 -27.999625 -18.390689 -42.149316 -23.45887 -1993.9549 0 613200 -1993.9549 -1993.9549 -2.9584 12.402445 -13.04373 -8.2339147 -1993.9549 0 613300 -1993.9549 -1993.9549 7.2108049 9.7841915 9.5672947 2.2809285 -1993.9549 0 613400 -1993.9549 -1993.9549 -0.48515496 -0.7820891 -0.17123516 -0.50214062 -1993.9549 0 613471 -1993.9549 -1993.9549 0.041429775 0.16871592 -0.075240421 0.030813831 -1993.9549 0 Loop time of 2.25897 on 1 procs for 569 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.89175096 -1993.95489053 -1993.95489053 Force two-norm initial, final = 13.7093 0.000139588 Force max component initial, final = 13.0203 0.000121631 Final line search alpha, max atom move = 1 0.000121631 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6813 | 1.6813 | 1.6813 | 0.0 | 74.43 Neigh | 0.35861 | 0.35861 | 0.35861 | 0.0 | 15.87 Comm | 0.083315 | 0.083315 | 0.083315 | 0.0 | 3.69 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.03 Other | | 0.135 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 182 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613471 -1994.8658 -1994.8658 -6738.8668 1464.6892 -989.23402 -20692.056 -1994.8658 0 613500 -1994.9448 -1994.9448 579.81303 147.49539 994.31437 597.62932 -1994.9448 0 613600 -1994.9514 -1994.9514 -14.651376 26.908133 -215.08704 144.22478 -1994.9514 0 613700 -1994.9515 -1994.9515 67.544613 152.84191 22.695513 27.096419 -1994.9515 0 613800 -1994.9515 -1994.9515 -10.635277 -3.8134154 -5.8162346 -22.276181 -1994.9515 0 613900 -1994.9515 -1994.9515 0.049192419 0.85333828 0.51646197 -1.222223 -1994.9515 0 614000 -1994.9515 -1994.9515 -0.016345117 -0.081224829 0.044585708 -0.012396228 -1994.9515 0 614100 -1994.9515 -1994.9515 -0.00011020721 -0.00013978009 -4.2832303e-05 -0.00014800924 -1994.9515 0 614200 -1994.9515 -1994.9515 7.6499363e-06 5.8180521e-06 7.5542619e-06 9.577495e-06 -1994.9515 0 614272 -1994.9515 -1994.9515 -1.3050766e-07 -1.3780143e-07 -1.1531686e-07 -1.384047e-07 -1994.9515 0 Loop time of 3.01301 on 1 procs for 801 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.86579443 -1994.95147484 -1994.95147484 Force two-norm initial, final = 15.7149 2.47984e-10 Force max component initial, final = 14.9181 9.97853e-11 Final line search alpha, max atom move = 1 9.97853e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2705 | 2.2705 | 2.2705 | 0.0 | 75.36 Neigh | 0.41448 | 0.41448 | 0.41448 | 0.0 | 13.76 Comm | 0.09595 | 0.09595 | 0.09595 | 0.0 | 3.18 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.03 Other | | 0.231 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 190 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614272 -1995.983 -1995.983 -7515.1867 1440.5063 -959.26867 -23026.798 -1995.983 0 614300 -1996.0802 -1996.0802 -6387.4877 -8158.1554 -6182.2865 -4822.0213 -1996.0802 0 614400 -1996.0901 -1996.0901 -783.76199 -783.46928 -978.4542 -589.36248 -1996.0901 0 614500 -1996.0902 -1996.0902 64.187668 64.764429 137.30067 -9.5020925 -1996.0902 0 614600 -1996.0902 -1996.0902 -2.759723 -3.7645085 -1.7182205 -2.7964399 -1996.0902 0 614700 -1996.0902 -1996.0902 5.5029561 10.848497 5.8042227 -0.14385183 -1996.0902 0 614800 -1996.0902 -1996.0902 -0.48272566 0.59771738 -2.6903684 0.64447402 -1996.0902 0 614900 -1996.0902 -1996.0902 -0.061186008 0.0091596067 0.014063795 -0.20678142 -1996.0902 0 615000 -1996.0902 -1996.0902 -0.013790598 -0.015513229 -0.013433367 -0.012425199 -1996.0902 0 615100 -1996.0902 -1996.0902 0.00012149209 0.00016337219 3.7508026e-05 0.00016359607 -1996.0902 0 615200 -1996.0902 -1996.0902 4.2080633e-06 8.8397613e-05 -1.5757791e-05 -6.0015633e-05 -1996.0902 0 615300 -1996.0902 -1996.0902 -3.0361324e-06 -3.779577e-06 -2.270036e-06 -3.0587843e-06 -1996.0902 0 615322 -1996.0902 -1996.0902 1.5127802e-07 3.7092259e-07 6.7644068e-08 1.5267415e-08 -1996.0902 0 Loop time of 3.52193 on 1 procs for 1050 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.98298118 -1996.09019482 -1996.09019482 Force two-norm initial, final = 17.4784 3.21127e-10 Force max component initial, final = 16.5941 2.67152e-10 Final line search alpha, max atom move = 1 2.67152e-10 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5646 | 2.5646 | 2.5646 | 0.0 | 72.82 Neigh | 0.48453 | 0.48453 | 0.48453 | 0.0 | 13.76 Comm | 0.14673 | 0.14673 | 0.14673 | 0.0 | 4.17 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.04 Other | | 0.3245 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 202 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 : 615322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615322 -1997.212 -1997.212 -7978.8673 1227.7355 -948.74112 -24215.596 -1997.212 0 615400 -1997.3319 -1997.3319 99.827841 442.37221 -175.72099 32.832302 -1997.3319 0 615500 -1997.3345 -1997.3345 10.083615 33.747241 -19.581064 16.084667 -1997.3345 0 615600 -1997.3345 -1997.3345 1.9516998 9.281154 -10.851193 7.4251379 -1997.3345 0 615700 -1997.3345 -1997.3345 -4.8729949 -4.6838516 -1.0115111 -8.9236222 -1997.3345 0 615800 -1997.3345 -1997.3345 0.80430803 1.5968785 1.1914628 -0.37541712 -1997.3345 0 615900 -1997.3345 -1997.3345 0.23368005 -0.21022156 0.42586133 0.4854004 -1997.3345 0 616000 -1997.3345 -1997.3345 0.27847951 0.29003332 0.37278099 0.17262422 -1997.3345 0 616100 -1997.3345 -1997.3345 -0.000484497 -0.0016887898 -0.004110827 0.0043461259 -1997.3345 0 616200 -1997.3345 -1997.3345 -0.00032217275 0.00021904547 -0.00084592313 -0.0003396406 -1997.3345 0 616219 -1997.3345 -1997.3345 3.8968767e-06 3.0777398e-05 -9.0842238e-05 7.175547e-05 -1997.3345 0 Loop time of 3.43377 on 1 procs for 897 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.21196139 -1997.33454103 -1997.33454103 Force two-norm initial, final = 18.3968 8.88316e-08 Force max component initial, final = 17.4425 6.54055e-08 Final line search alpha, max atom move = 1 6.54055e-08 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5625 | 2.5625 | 2.5625 | 0.0 | 74.63 Neigh | 0.36299 | 0.36299 | 0.36299 | 0.0 | 10.57 Comm | 0.12904 | 0.12904 | 0.12904 | 0.0 | 3.76 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.03 Other | | 0.378 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 193 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616219 -1998.4855 -1998.4855 -8227.078 643.16989 -879.20681 -24445.197 -1998.4855 0 616300 -1998.6086 -1998.6086 -946.44353 276.71597 -2612.0911 -503.95551 -1998.6086 0 616400 -1998.6113 -1998.6113 -60.667662 -117.72886 -28.612517 -35.661612 -1998.6113 0 616500 -1998.6113 -1998.6113 -30.677143 -27.059766 -49.919441 -15.052221 -1998.6113 0 616600 -1998.6113 -1998.6113 -16.959466 4.4348837 -40.389406 -14.923876 -1998.6113 0 616700 -1998.6113 -1998.6113 1.3838453 2.3903751 1.0274234 0.73373752 -1998.6113 0 616800 -1998.6113 -1998.6113 -0.83437639 0.62070217 -1.5695364 -1.5542949 -1998.6113 0 616900 -1998.6113 -1998.6113 -0.24841167 0.079710384 -0.54081496 -0.28413042 -1998.6113 0 617000 -1998.6113 -1998.6113 -0.0010570377 0.0030823226 0.019397693 -0.025651129 -1998.6113 0 617100 -1998.6113 -1998.6113 0.00051203155 -0.00091610237 0.0023900309 6.2166103e-05 -1998.6113 0 617200 -1998.6113 -1998.6113 7.9347558e-05 -0.00099234357 0.0012710989 -4.0712651e-05 -1998.6113 0 617235 -1998.6113 -1998.6113 -1.0901924e-05 -1.1633958e-05 -1.7066682e-05 -4.0051316e-06 -1998.6113 0 Loop time of 3.41595 on 1 procs for 1016 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 = -1998.48549225 -1998.61134554 -1998.61134554 Force two-norm initial, final = 18.5569 2.9121e-08 Force max component initial, final = 17.5992 1.22819e-08 Final line search alpha, max atom move = 1 1.22819e-08 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6414 | 2.6414 | 2.6414 | 0.0 | 77.33 Neigh | 0.3761 | 0.3761 | 0.3761 | 0.0 | 11.01 Comm | 0.10404 | 0.10404 | 0.10404 | 0.0 | 3.05 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.03 Other | | 0.2931 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 176 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617235 -1999.6933 -1999.6933 -7473.7601 125.85009 -338.38434 -22208.746 -1999.6933 0 617300 -1999.797 -1999.797 -1455.0356 -2299.6618 -1481.7104 -583.73473 -1999.797 0 617400 -1999.7996 -1999.7996 -24.583736 -69.561511 2.4359522 -6.6256503 -1999.7996 0 617500 -1999.7997 -1999.7997 98.087181 106.59961 42.501676 145.16026 -1999.7997 0 617600 -1999.7997 -1999.7997 -3.9894319 -4.328661 -3.7570449 -3.8825897 -1999.7997 0 617700 -1999.7997 -1999.7997 -0.16501538 -0.4518246 -0.2005629 0.15734136 -1999.7997 0 617787 -1999.7997 -1999.7997 0.17303287 0.25919526 0.1058824 0.15402094 -1999.7997 0 Loop time of 1.46343 on 1 procs for 552 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.69333504 -1999.79967489 -1999.79967489 Force two-norm initial, final = 16.8756 0.000236404 Force max component initial, final = 15.9813 0.000186412 Final line search alpha, max atom move = 1 0.000186412 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0014 | 1.0014 | 1.0014 | 0.0 | 68.43 Neigh | 0.28718 | 0.28718 | 0.28718 | 0.0 | 19.62 Comm | 0.084206 | 0.084206 | 0.084206 | 0.0 | 5.75 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.04 Other | | 0.0899 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 180 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617787 -2000.6684 -2000.6684 -5903.8907 -653.25501 299.42514 -17357.842 -2000.6684 0 617800 -2000.7207 -2000.7207 -563.40654 -1484.477 854.38149 -1060.1241 -2000.7207 0 617900 -2000.7328 -2000.7328 -144.45994 -36.119331 -183.28539 -213.97509 -2000.7328 0 618000 -2000.733 -2000.733 -40.490421 -17.727128 -59.160618 -44.583517 -2000.733 0 618100 -2000.733 -2000.733 2.9022956 0.2366594 4.7028373 3.7673903 -2000.733 0 618200 -2000.733 -2000.733 -1.1533173 -3.8379136 3.8917534 -3.5137919 -2000.733 0 618300 -2000.733 -2000.733 -0.026980691 0.097725467 -0.21640283 0.037735287 -2000.733 0 618400 -2000.733 -2000.733 0.027956765 0.010486729 -0.008284809 0.081668375 -2000.733 0 618500 -2000.733 -2000.733 -2.9373326e-07 1.0380006e-05 1.0672234e-05 -2.1933439e-05 -2000.733 0 618600 -2000.733 -2000.733 -9.6033914e-07 -1.7958657e-06 1.414425e-07 -1.2265942e-06 -2000.733 0 618624 -2000.733 -2000.733 -9.2645734e-08 -2.053056e-07 -6.9514345e-08 -3.1172578e-09 -2000.733 0 Loop time of 3.27038 on 1 procs for 837 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.66844489 -2000.7330358 -2000.7330358 Force two-norm initial, final = 13.2136 1.95923e-10 Force max component initial, final = 12.4852 1.47613e-10 Final line search alpha, max atom move = 1 1.47613e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5103 | 2.5103 | 2.5103 | 0.0 | 76.76 Neigh | 0.38796 | 0.38796 | 0.38796 | 0.0 | 11.86 Comm | 0.079376 | 0.079376 | 0.079376 | 0.0 | 2.43 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.03 Other | | 0.2916 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 172 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618624 -2001.2191 -2001.2191 -3384.0111 -1613.0203 1046.6027 -9585.6158 -2001.2191 0 618700 -2001.2379 -2001.2379 190.83717 -46.63082 419.40664 199.73569 -2001.2379 0 618800 -2001.2381 -2001.2381 18.05567 6.6816283 29.787747 17.697634 -2001.2381 0 618900 -2001.2382 -2001.2382 2.5628687 1.7386881 1.6837336 4.2661842 -2001.2382 0 619000 -2001.2382 -2001.2382 0.0069331043 0.0073098094 0.043018871 -0.029529367 -2001.2382 0 619100 -2001.2382 -2001.2382 -0.044669518 -0.009080966 -0.093909283 -0.031018304 -2001.2382 0 619200 -2001.2382 -2001.2382 -0.0012368634 -0.0014103607 -0.0042801448 0.0019799153 -2001.2382 0 619266 -2001.2382 -2001.2382 -0.0026428037 -0.0043919173 -0.00093374951 -0.0026027441 -2001.2382 0 Loop time of 2.45803 on 1 procs for 642 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.21913856 -2001.23817102 -2001.23817102 Force two-norm initial, final = 7.42184 3.75703e-06 Force max component initial, final = 6.89258 3.15745e-06 Final line search alpha, max atom move = 1 3.15745e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7739 | 1.7739 | 1.7739 | 0.0 | 72.17 Neigh | 0.32079 | 0.32079 | 0.32079 | 0.0 | 13.05 Comm | 0.067521 | 0.067521 | 0.067521 | 0.0 | 2.75 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.03 Other | | 0.295 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 132 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619266 -2001.2231 -2001.2231 -5.1343766 -2413.8766 2037.5567 360.91683 -2001.2231 0 619300 -2001.2232 -2001.2232 -3.3167599 -3.694662 -2.570855 -3.6847627 -2001.2232 0 619400 -2001.2232 -2001.2232 -1.2037972 0.60991319 -5.6709835 1.4496788 -2001.2232 0 619500 -2001.2232 -2001.2232 -0.31154928 0.77299169 -1.420249 -0.28739055 -2001.2232 0 619600 -2001.2232 -2001.2232 0.61508047 1.2706427 0.54761027 0.026988495 -2001.2232 0 619700 -2001.2232 -2001.2232 -0.047658284 0.045417747 -0.031196635 -0.15719596 -2001.2232 0 619800 -2001.2232 -2001.2232 0.0080207701 0.023326447 0.0055850806 -0.0048492171 -2001.2232 0 619900 -2001.2232 -2001.2232 0.0003053953 0.0080880842 0.0038157014 -0.0109876 -2001.2232 0 620000 -2001.2232 -2001.2232 0.00014451044 0.00026907414 0.0012838434 -0.0011193862 -2001.2232 0 620060 -2001.2232 -2001.2232 4.2614449e-06 2.577744e-06 5.2463869e-06 4.9602036e-06 -2001.2232 0 Loop time of 2.76752 on 1 procs for 794 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.22306592 -2001.22322207 -2001.22322207 Force two-norm initial, final = 2.28783 5.52413e-09 Force max component initial, final = 1.73541 3.77151e-09 Final line search alpha, max atom move = 1 3.77151e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3842 | 2.3842 | 2.3842 | 0.0 | 86.15 Neigh | 0.07902 | 0.07902 | 0.07902 | 0.0 | 2.86 Comm | 0.057736 | 0.057736 | 0.057736 | 0.0 | 2.09 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.03 Other | | 0.2455 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 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 : 620060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620060 -2000.714 -2000.714 3302.1253 -3160.9477 3003.1816 10064.142 -2000.714 0 620100 -2000.7327 -2000.7327 -94.123843 -122.74983 -462.25816 302.63645 -2000.7327 0 620200 -2000.7336 -2000.7336 -10.918787 -16.991054 -13.081446 -2.6838618 -2000.7336 0 620300 -2000.7336 -2000.7336 9.8697003 4.1938983 6.9508628 18.46434 -2000.7336 0 620400 -2000.7336 -2000.7336 -1.8198305 -2.3787726 -1.0568345 -2.0238843 -2000.7336 0 620500 -2000.7336 -2000.7336 -0.10326229 -0.17618924 -0.053681442 -0.079916183 -2000.7336 0 620600 -2000.7336 -2000.7336 -0.0061176969 -0.0020561847 -0.015434341 -0.00086256515 -2000.7336 0 620700 -2000.7336 -2000.7336 -0.00013564131 -0.00063020055 6.6008739e-05 0.00015726789 -2000.7336 0 620800 -2000.7336 -2000.7336 3.4973164e-06 -2.9712594e-05 3.7974614e-05 2.2299297e-06 -2000.7336 0 620900 -2000.7336 -2000.7336 2.183178e-07 4.8364204e-07 2.2702359e-07 -5.5712234e-08 -2000.7336 0 620979 -2000.7336 -2000.7336 6.4480997e-08 1.4551109e-07 -1.7940394e-08 6.5872294e-08 -2000.7336 0 Loop time of 3.26491 on 1 procs for 919 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.71397655 -2000.73364892 -2000.73364892 Force two-norm initial, final = 8.28167 1.27669e-10 Force max component initial, final = 7.23542 1.04645e-10 Final line search alpha, max atom move = 1 1.04645e-10 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4228 | 2.4228 | 2.4228 | 0.0 | 74.21 Neigh | 0.33213 | 0.33213 | 0.33213 | 0.0 | 10.17 Comm | 0.15915 | 0.15915 | 0.15915 | 0.0 | 4.87 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.03 Other | | 0.3497 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 128 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620979 -1999.8628 -1999.8628 5936.9181 -3276.1634 3551.5608 17535.357 -1999.8628 0 621000 -1999.9118 -1999.9118 -143.78574 -494.83479 -65.464776 128.94234 -1999.9118 0 621100 -1999.9176 -1999.9176 -136.43593 -303.51845 113.09731 -218.88664 -1999.9176 0 621200 -1999.9182 -1999.9182 32.15683 -22.390571 37.438322 81.422739 -1999.9182 0 621300 -1999.9182 -1999.9182 -6.3164534 -7.5717334 -5.3687334 -6.0088935 -1999.9182 0 621400 -1999.9182 -1999.9182 -3.7213496 -4.902378 -1.7826618 -4.4790091 -1999.9182 0 621500 -1999.9182 -1999.9182 0.057521713 0.12064061 0.019046215 0.032878315 -1999.9182 0 621600 -1999.9182 -1999.9182 0.0040486483 0.0048452681 -0.0056070715 0.012907748 -1999.9182 0 621700 -1999.9182 -1999.9182 -9.7270654e-05 -0.00012538662 -0.00016868401 2.2586757e-06 -1999.9182 0 621782 -1999.9182 -1999.9182 5.3206801e-07 9.129172e-07 1.7393334e-07 5.0935351e-07 -1999.9182 0 Loop time of 2.85267 on 1 procs for 803 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.8627797 -1999.91823166 -1999.91823166 Force two-norm initial, final = 13.7746 7.89427e-10 Force max component initial, final = 12.6087 6.56726e-10 Final line search alpha, max atom move = 1 6.56726e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2743 | 2.2743 | 2.2743 | 0.0 | 79.73 Neigh | 0.29149 | 0.29149 | 0.29149 | 0.0 | 10.22 Comm | 0.080244 | 0.080244 | 0.080244 | 0.0 | 2.81 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.03 Other | | 0.2055 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 124 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 : 621782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621782 -1998.8723 -1998.8723 7143.7166 -3402.3667 3628.7335 21204.783 -1998.8723 0 621800 -1998.9406 -1998.9406 681.93256 49.360008 1530.4416 465.99606 -1998.9406 0 621900 -1998.9507 -1998.9507 18.139112 133.46545 -524.58993 445.54181 -1998.9507 0 622000 -1998.951 -1998.951 -27.254655 -22.027608 -13.11471 -46.621647 -1998.951 0 622100 -1998.951 -1998.951 -2.200991 -1.2307108 -1.6903856 -3.6818765 -1998.951 0 622200 -1998.951 -1998.951 2.1006866 -3.7300481 0.27630709 9.7558009 -1998.951 0 622300 -1998.951 -1998.951 2.5838777 2.7086049 0.22529704 4.8177311 -1998.951 0 622400 -1998.951 -1998.951 0.36013421 0.38757498 0.75121565 -0.058388008 -1998.951 0 622500 -1998.951 -1998.951 -0.52390415 -0.68278929 -0.17419235 -0.71473082 -1998.951 0 622600 -1998.951 -1998.951 0.0040156188 0.0047502469 0.0061531584 0.0011434512 -1998.951 0 622700 -1998.951 -1998.951 -0.00070070246 -0.0009606655 0.00036599398 -0.0015074359 -1998.951 0 622800 -1998.951 -1998.951 -3.0605022e-05 -4.8681322e-05 -3.3932336e-05 -9.2014069e-06 -1998.951 0 622900 -1998.951 -1998.951 1.7608955e-07 8.843932e-06 -9.4669627e-06 1.1512994e-06 -1998.951 0 622934 -1998.951 -1998.951 -1.5637566e-08 -2.1705948e-08 7.384153e-08 -9.9048279e-08 -1998.951 0 Loop time of 3.89669 on 1 procs for 1152 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 = -1998.87233589 -1998.95097968 -1998.95097968 Force two-norm initial, final = 16.5117 1.24344e-10 Force max component initial, final = 15.2515 7.12356e-11 Final line search alpha, max atom move = 1 7.12356e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9576 | 2.9576 | 2.9576 | 0.0 | 75.90 Neigh | 0.43192 | 0.43192 | 0.43192 | 0.0 | 11.08 Comm | 0.14169 | 0.14169 | 0.14169 | 0.0 | 3.64 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.01 Modify | 0.016899 | 0.016899 | 0.016899 | 0.0 | 0.43 Other | | 0.3482 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 172 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622934 -1997.8841 -1997.8841 7416.0146 -3154.3723 3405.9218 21996.494 -1997.8841 0 623000 -1997.9652 -1997.9652 -70.938549 -118.75822 149.07382 -243.13125 -1997.9652 0 623100 -1997.9668 -1997.9668 24.447311 38.975118 16.983199 17.383614 -1997.9668 0 623200 -1997.9669 -1997.9669 -14.169401 -30.246141 9.0121628 -21.274225 -1997.9669 0 623300 -1997.9669 -1997.9669 0.43027203 -1.0812048 1.4980707 0.87395012 -1997.9669 0 623400 -1997.9669 -1997.9669 -0.28180173 1.6330777 -0.83472477 -1.6437581 -1997.9669 0 623467 -1997.9669 -1997.9669 -0.098018192 -0.041966515 -0.11998463 -0.13210343 -1997.9669 0 Loop time of 1.47031 on 1 procs for 533 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 = -1997.88406102 -1997.96690068 -1997.96690068 Force two-norm initial, final = 17.0378 0.000181907 Force max component initial, final = 15.8264 9.50432e-05 Final line search alpha, max atom move = 1 9.50432e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0296 | 1.0296 | 1.0296 | 0.0 | 70.02 Neigh | 0.23702 | 0.23702 | 0.23702 | 0.0 | 16.12 Comm | 0.067801 | 0.067801 | 0.067801 | 0.0 | 4.61 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.04 Other | | 0.1351 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 172 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623467 -1996.9839 -1996.9839 6938.9248 -2875.8452 2962.751 20729.869 -1996.9839 0 623500 -1997.0523 -1997.0523 -877.34974 -1217.6948 -468.61783 -945.73665 -1997.0523 0 623600 -1997.0561 -1997.0561 -205.84158 -234.44265 -120.79308 -262.28902 -1997.0561 0 623700 -1997.0561 -1997.0561 -25.301242 -15.220809 15.788318 -76.471235 -1997.0561 0 623800 -1997.0562 -1997.0562 -6.3818366 -8.4732315 2.3711584 -13.043437 -1997.0562 0 623900 -1997.0562 -1997.0562 0.85059104 0.94927627 -1.9349003 3.5373972 -1997.0562 0 624000 -1997.0562 -1997.0562 0.48969989 0.069564641 0.63776397 0.76177107 -1997.0562 0 624100 -1997.0562 -1997.0562 0.019123591 0.022696899 0.022398393 0.012275482 -1997.0562 0 624200 -1997.0562 -1997.0562 -0.00031910543 0.010669295 0.014549595 -0.026176206 -1997.0562 0 624300 -1997.0562 -1997.0562 3.6728779e-07 2.7185401e-05 -4.5188278e-05 1.910474e-05 -1997.0562 0 624400 -1997.0562 -1997.0562 -1.1271734e-07 -7.6415413e-08 -4.8556426e-08 -2.1318019e-07 -1997.0562 0 624432 -1997.0562 -1997.0562 8.0398529e-08 -7.6333058e-08 2.3544172e-07 8.2086926e-08 -1997.0562 0 Loop time of 3.68118 on 1 procs for 965 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 = -1996.98390968 -1997.05615452 -1997.05615452 Force two-norm initial, final = 16.0056 2.08875e-10 Force max component initial, final = 14.9206 1.69514e-10 Final line search alpha, max atom move = 1 1.69514e-10 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6616 | 2.6616 | 2.6616 | 0.0 | 72.30 Neigh | 0.47714 | 0.47714 | 0.47714 | 0.0 | 12.96 Comm | 0.12339 | 0.12339 | 0.12339 | 0.0 | 3.35 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.03 Other | | 0.4176 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 195 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 : 624432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624432 -1996.2118 -1996.2118 6005.9144 -2461.9107 2482.1087 17997.545 -1996.2118 0 624500 -1996.2655 -1996.2655 -120.43094 -41.632996 -276.35498 -43.304836 -1996.2655 0 624600 -1996.2666 -1996.2666 94.191011 120.23006 127.45543 34.887537 -1996.2666 0 624700 -1996.2666 -1996.2666 3.2144716 3.4885739 2.7193614 3.4354795 -1996.2666 0 624800 -1996.2666 -1996.2666 17.372348 16.316381 16.082569 19.718095 -1996.2666 0 624900 -1996.2666 -1996.2666 -0.60922103 -0.95964854 -0.63324032 -0.23477421 -1996.2666 0 625000 -1996.2666 -1996.2666 5.0100789e-05 -1.3542742e-05 1.2771591e-05 0.00015107352 -1996.2666 0 625100 -1996.2666 -1996.2666 -8.2060131e-08 -9.8260347e-07 2.1629629e-06 -1.4265398e-06 -1996.2666 0 625200 -1996.2666 -1996.2666 4.0405503e-08 -1.8244424e-07 -1.3626777e-07 4.3992852e-07 -1996.2666 0 625260 -1996.2666 -1996.2666 2.6853747e-07 2.5098912e-07 4.2046082e-07 1.3416246e-07 -1996.2666 0 Loop time of 3.18139 on 1 procs for 828 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 = -1996.21176369 -1996.26663733 -1996.26663733 Force two-norm initial, final = 13.8821 3.68838e-10 Force max component initial, final = 12.9586 3.02824e-10 Final line search alpha, max atom move = 1 3.02824e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3652 | 2.3652 | 2.3652 | 0.0 | 74.34 Neigh | 0.44392 | 0.44392 | 0.44392 | 0.0 | 13.95 Comm | 0.10698 | 0.10698 | 0.10698 | 0.0 | 3.36 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.03 Other | | 0.264 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 177 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625260 -1995.5875 -1995.5875 4903.8693 -1951.9345 1963.6609 14699.882 -1995.5875 0 625300 -1995.6228 -1995.6228 -493.3453 -944.15183 -885.60206 349.71798 -1995.6228 0 625400 -1995.6242 -1995.6242 -64.534322 -89.544267 -127.64279 23.584086 -1995.6242 0 625500 -1995.6243 -1995.6243 -13.331772 -4.0808709 -28.04647 -7.8679747 -1995.6243 0 625600 -1995.6243 -1995.6243 -2.6716135 4.6561832 -4.455914 -8.2151096 -1995.6243 0 625700 -1995.6243 -1995.6243 -0.27405152 -0.12456263 0.15791776 -0.85550971 -1995.6243 0 625800 -1995.6243 -1995.6243 0.0086221538 -0.071623607 -0.0042478574 0.10173793 -1995.6243 0 625900 -1995.6243 -1995.6243 0.0012366674 0.013353238 -0.011220563 0.0015773277 -1995.6243 0 626000 -1995.6243 -1995.6243 -8.5682931e-06 0.00038670794 -0.00040400608 -8.4067474e-06 -1995.6243 0 626068 -1995.6243 -1995.6243 3.772407e-08 1.2041676e-07 1.3489896e-07 -1.4214351e-07 -1995.6243 0 Loop time of 2.18637 on 1 procs for 808 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 = -1995.58749669 -1995.62426554 -1995.62426554 Force two-norm initial, final = 11.3217 2.88906e-10 Force max component initial, final = 10.5876 1.02377e-10 Final line search alpha, max atom move = 1 1.02377e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6769 | 1.6769 | 1.6769 | 0.0 | 76.70 Neigh | 0.28838 | 0.28838 | 0.28838 | 0.0 | 13.19 Comm | 0.058858 | 0.058858 | 0.058858 | 0.0 | 2.69 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.04 Other | | 0.1611 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 144 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626068 -1995.1176 -1995.1176 3670.4975 -1510.9423 1437.6176 11084.817 -1995.1176 0 626100 -1995.1373 -1995.1373 -1507.32 -1049.5802 -755.22993 -2717.1499 -1995.1373 0 626200 -1995.1387 -1995.1387 -43.748604 -88.132289 -32.94839 -10.165134 -1995.1387 0 626300 -1995.1387 -1995.1387 -2.4490013 -0.92057249 -3.9208528 -2.5055786 -1995.1387 0 626400 -1995.1387 -1995.1387 1.9179167 8.0900497 -1.2725883 -1.0637114 -1995.1387 0 626500 -1995.1387 -1995.1387 0.98907409 0.182281 2.7874934 -0.0025520917 -1995.1387 0 626600 -1995.1387 -1995.1387 0.059324147 -0.010884899 0.12304452 0.065812822 -1995.1387 0 626650 -1995.1387 -1995.1387 -0.12890759 0.13909426 -0.55916633 0.033349318 -1995.1387 0 Loop time of 2.45153 on 1 procs for 582 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 = -1995.11757123 -1995.13874368 -1995.13874368 Force two-norm initial, final = 8.5337 0.000488537 Force max component initial, final = 7.98593 0.00040292 Final line search alpha, max atom move = 1 0.00040292 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.679 | 1.679 | 1.679 | 0.0 | 68.49 Neigh | 0.36905 | 0.36905 | 0.36905 | 0.0 | 15.05 Comm | 0.15541 | 0.15541 | 0.15541 | 0.0 | 6.34 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.03 Other | | 0.2472 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 158 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626650 -1994.8058 -1994.8058 2363.4338 -1154.9583 918.90279 7326.3569 -1994.8058 0 626700 -1994.8148 -1994.8148 75.856411 131.69744 48.550834 47.32096 -1994.8148 0 626800 -1994.8152 -1994.8152 -24.648134 56.226308 -99.51967 -30.65104 -1994.8152 0 626900 -1994.8152 -1994.8152 5.2528486 0.11368754 -1.1710796 16.815938 -1994.8152 0 627000 -1994.8152 -1994.8152 0.91703396 1.6774012 0.40286578 0.67083491 -1994.8152 0 627100 -1994.8152 -1994.8152 -0.94390211 -2.0090185 -0.12733033 -0.69535754 -1994.8152 0 627160 -1994.8152 -1994.8152 0.0033329651 -0.017607363 0.00093390209 0.026672356 -1994.8152 0 Loop time of 2.00459 on 1 procs for 510 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 = -1994.80578607 -1994.81516452 -1994.81516452 Force two-norm initial, final = 5.65315 5.26448e-05 Force max component initial, final = 5.27928 1.92196e-05 Final line search alpha, max atom move = 1 1.92196e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4658 | 1.4658 | 1.4658 | 0.0 | 73.12 Neigh | 0.30005 | 0.30005 | 0.30005 | 0.0 | 14.97 Comm | 0.078116 | 0.078116 | 0.078116 | 0.0 | 3.90 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.03 Other | | 0.1599 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 131 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627160 -1994.652 -1994.652 1246.2059 -435.08099 457.74896 3715.9496 -1994.652 0 627200 -1994.6543 -1994.6543 -197.03355 -463.7592 -90.009326 -37.332139 -1994.6543 0 627300 -1994.6544 -1994.6544 -27.403721 -25.655718 -56.730767 0.17532244 -1994.6544 0 627400 -1994.6544 -1994.6544 11.108153 5.1103581 3.3107343 24.903365 -1994.6544 0 627500 -1994.6544 -1994.6544 1.5846746 0.33979128 2.8378034 1.5764292 -1994.6544 0 627600 -1994.6544 -1994.6544 1.4362497 1.084904 1.9138237 1.3100212 -1994.6544 0 627700 -1994.6544 -1994.6544 -1.692954 -1.8923362 -2.0568664 -1.1296593 -1994.6544 0 627800 -1994.6544 -1994.6544 0.0172072 -0.079094192 -0.20238222 0.33309801 -1994.6544 0 627900 -1994.6544 -1994.6544 0.10870764 0.066757538 0.1634834 0.095881973 -1994.6544 0 628000 -1994.6544 -1994.6544 0.0077672886 0.0056848896 0.019353698 -0.0017367217 -1994.6544 0 628100 -1994.6544 -1994.6544 2.0932317e-05 0.00014282378 -0.00018902921 0.00010900238 -1994.6544 0 628200 -1994.6544 -1994.6544 2.9745776e-07 -4.6480246e-07 1.0546678e-05 -9.1895023e-06 -1994.6544 0 628278 -1994.6544 -1994.6544 -3.7058936e-06 -4.9197738e-06 -2.650337e-06 -3.5475701e-06 -1994.6544 0 Loop time of 3.59979 on 1 procs for 1118 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.65201654 -1994.65443057 -1994.65443057 Force two-norm initial, final = 2.8465 4.79192e-09 Force max component initial, final = 2.67802 3.54589e-09 Final line search alpha, max atom move = 1 3.54589e-09 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8691 | 2.8691 | 2.8691 | 0.0 | 79.70 Neigh | 0.1548 | 0.1548 | 0.1548 | 0.0 | 4.30 Comm | 0.15403 | 0.15403 | 0.15403 | 0.0 | 4.28 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 0.04 Other | | 0.4202 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628278 -1994.6564 -1994.6564 -50.323258 -51.992663 -19.271485 -79.705626 -1994.6564 0 628300 -1994.6564 -1994.6564 -0.25493539 -4.5996861 0.83329981 3.0015801 -1994.6564 0 628400 -1994.6564 -1994.6564 0.79117969 -1.7084275 3.5202253 0.56174126 -1994.6564 0 628500 -1994.6564 -1994.6564 0.054996608 0.058966319 0.24509568 -0.13907217 -1994.6564 0 628600 -1994.6564 -1994.6564 0.026461456 0.060944499 0.05969439 -0.041254521 -1994.6564 0 628700 -1994.6564 -1994.6564 0.00013966359 -0.00062250317 -0.0011272821 0.002168776 -1994.6564 0 628800 -1994.6564 -1994.6564 2.8953377e-07 1.411518e-07 5.2369988e-07 2.0374963e-07 -1994.6564 0 628889 -1994.6564 -1994.6564 -2.2067867e-09 -9.4512185e-09 3.9683018e-08 -3.6852159e-08 -1994.6564 0 Loop time of 1.9681 on 1 procs for 611 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 = -1994.65636163 -1994.65636196 -1994.65636196 Force two-norm initial, final = 0.0701408 4.49593e-11 Force max component initial, final = 0.0574468 2.86009e-11 Final line search alpha, max atom move = 1 2.86009e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7252 | 1.7252 | 1.7252 | 0.0 | 87.66 Neigh | 0.026865 | 0.026865 | 0.026865 | 0.0 | 1.37 Comm | 0.058524 | 0.058524 | 0.058524 | 0.0 | 2.97 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.03 Other | | 0.1567 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 628889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628889 -1994.8186 -1994.8186 -1225.6472 608.70233 -481.64136 -3804.0026 -1994.8186 0 628900 -1994.8205 -1994.8205 -755.14289 -110.23542 -1450.2003 -704.99295 -1994.8205 0 629000 -1994.821 -1994.821 16.80115 -53.744437 -26.325219 130.47311 -1994.821 0 629100 -1994.821 -1994.821 0.97576894 1.3628631 0.58468851 0.97975525 -1994.821 0 629200 -1994.821 -1994.821 1.2590361 0.81523588 1.622259 1.3396136 -1994.821 0 629300 -1994.821 -1994.821 0.017809218 -0.19512003 0.28667375 -0.03812607 -1994.821 0 629349 -1994.821 -1994.821 0.012164648 0.073590373 0.015963514 -0.053059943 -1994.821 0 Loop time of 1.83978 on 1 procs for 460 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.81858202 -1994.820995 -1994.820995 Force two-norm initial, final = 2.91866 6.75098e-05 Force max component initial, final = 2.74168 5.30347e-05 Final line search alpha, max atom move = 1 5.30347e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2941 | 1.2941 | 1.2941 | 0.0 | 70.34 Neigh | 0.25783 | 0.25783 | 0.25783 | 0.0 | 14.01 Comm | 0.065832 | 0.065832 | 0.065832 | 0.0 | 3.58 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.03 Other | | 0.2214 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 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 : 629349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629349 -1995.1388 -1995.1388 -2251.6741 1110.699 -881.8076 -6983.9139 -1995.1388 0 629400 -1995.1475 -1995.1475 -43.822642 351.56279 -422.95152 -60.079189 -1995.1475 0 629500 -1995.1479 -1995.1479 -14.970844 -36.195106 -4.1210827 -4.5963437 -1995.1479 0 629600 -1995.1479 -1995.1479 3.525676 0.018455193 6.6343943 3.9241785 -1995.1479 0 629700 -1995.1479 -1995.1479 -0.64705712 -0.54618196 -0.53278995 -0.86219944 -1995.1479 0 629794 -1995.1479 -1995.1479 0.088554562 0.34209226 -0.18851197 0.11208339 -1995.1479 0 Loop time of 1.64528 on 1 procs for 445 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 = -1995.13882888 -1995.14792216 -1995.14792216 Force two-norm initial, final = 5.38818 0.000317511 Force max component initial, final = 5.03318 0.000246501 Final line search alpha, max atom move = 1 0.000246501 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2082 | 1.2082 | 1.2082 | 0.0 | 73.43 Neigh | 0.25966 | 0.25966 | 0.25966 | 0.0 | 15.78 Comm | 0.044456 | 0.044456 | 0.044456 | 0.0 | 2.70 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.03 Other | | 0.1324 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629794 -1995.6155 -1995.6155 -3406.486 1378.2201 -1312.6921 -10284.986 -1995.6155 0 629800 -1995.6292 -1995.6292 -874.36871 339.84669 -2986.9033 23.950433 -1995.6292 0 629900 -1995.6355 -1995.6355 1.1085225 -105.90023 -5.3995817 114.62538 -1995.6355 0 630000 -1995.6356 -1995.6356 1.2366451 -12.962239 24.285877 -7.6137021 -1995.6356 0 630100 -1995.6356 -1995.6356 -13.933807 -16.555558 -11.324428 -13.921433 -1995.6356 0 630200 -1995.6356 -1995.6356 -0.15921165 0.012936159 -0.07613885 -0.41443226 -1995.6356 0 630300 -1995.6356 -1995.6356 0.0045269783 0.060986506 -0.059541898 0.012136327 -1995.6356 0 630400 -1995.6356 -1995.6356 0.0026356181 0.004419309 0.00020254443 0.003285001 -1995.6356 0 630500 -1995.6356 -1995.6356 0.024500847 0.023599952 0.023218896 0.026683693 -1995.6356 0 630600 -1995.6356 -1995.6356 1.1056086e-06 9.204457e-07 1.3348352e-06 1.0615448e-06 -1995.6356 0 630700 -1995.6356 -1995.6356 -7.5599593e-08 -1.4315342e-07 -3.8847919e-10 -8.3256878e-08 -1995.6356 0 630712 -1995.6356 -1995.6356 -2.8923615e-08 1.7313138e-08 -4.829194e-08 -5.5792044e-08 -1995.6356 0 Loop time of 3.0586 on 1 procs for 918 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 = -1995.61553515 -1995.63560181 -1995.63560181 Force two-norm initial, final = 7.91071 6.64034e-11 Force max component initial, final = 7.4112 4.02033e-11 Final line search alpha, max atom move = 1 4.02033e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.362 | 2.362 | 2.362 | 0.0 | 77.23 Neigh | 0.28021 | 0.28021 | 0.28021 | 0.0 | 9.16 Comm | 0.13527 | 0.13527 | 0.13527 | 0.0 | 4.42 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.03 Other | | 0.2799 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 144 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630712 -1996.2465 -1996.2465 -4425.2141 1672.554 -1697.7775 -13250.419 -1996.2465 0 630800 -1996.2802 -1996.2802 80.8026 8.6897599 181.18537 52.532672 -1996.2802 0 630900 -1996.2808 -1996.2808 -9.1558917 12.423782 -32.03253 -7.8589276 -1996.2808 0 631000 -1996.2808 -1996.2808 -4.764711 9.8300218 -7.7885512 -16.335603 -1996.2808 0 631100 -1996.2808 -1996.2808 -0.30073384 -0.15379431 -0.40726145 -0.34114575 -1996.2808 0 631200 -1996.2808 -1996.2808 0.21443851 0.30431455 0.68310478 -0.3441038 -1996.2808 0 631300 -1996.2808 -1996.2808 -0.52501189 -0.79737244 -0.34139414 -0.4362691 -1996.2808 0 631325 -1996.2808 -1996.2808 -0.11489684 -0.11202506 -0.004834215 -0.22783124 -1996.2808 0 Loop time of 1.88667 on 1 procs for 613 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 = -1996.24652305 -1996.28080072 -1996.28080072 Force two-norm initial, final = 10.191 0.000217245 Force max component initial, final = 9.5461 0.000164141 Final line search alpha, max atom move = 1 0.000164141 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3352 | 1.3352 | 1.3352 | 0.0 | 70.77 Neigh | 0.28531 | 0.28531 | 0.28531 | 0.0 | 15.12 Comm | 0.06033 | 0.06033 | 0.06033 | 0.0 | 3.20 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.04 Other | | 0.2049 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 168 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631325 -1997.0223 -1997.0223 -5282.9596 2162.1932 -2080.2544 -15930.818 -1997.0223 0 631400 -1997.0717 -1997.0717 -271.02934 -521.80675 -1474.0317 1182.7504 -1997.0717 0 631500 -1997.0727 -1997.0727 8.9203634 27.544357 85.915036 -86.698303 -1997.0727 0 631600 -1997.0727 -1997.0727 -2.8401738 -4.493184 -0.40048644 -3.6268511 -1997.0727 0 631700 -1997.0727 -1997.0727 0.92468403 1.7114791 2.2602098 -1.1976368 -1997.0727 0 631800 -1997.0727 -1997.0727 -0.015692592 0.54911681 -0.56666775 -0.029526829 -1997.0727 0 631900 -1997.0727 -1997.0727 0.0074972156 0.01531744 -0.0089254242 0.016099631 -1997.0727 0 632000 -1997.0727 -1997.0727 -0.00083433139 0.00079071247 -0.0024141234 -0.00087958327 -1997.0727 0 632100 -1997.0727 -1997.0727 -7.5997495e-08 1.9653029e-07 -2.4062811e-07 -1.8389466e-07 -1997.0727 0 632129 -1997.0727 -1997.0727 3.7179948e-08 5.8962279e-08 -3.0137909e-07 3.5395666e-07 -1997.0727 0 Loop time of 2.06353 on 1 procs for 804 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 = -1997.02232635 -1997.07271319 -1997.07271319 Force two-norm initial, final = 12.2705 3.40265e-10 Force max component initial, final = 11.4741 2.54944e-10 Final line search alpha, max atom move = 1 2.54944e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.429 | 1.429 | 1.429 | 0.0 | 69.25 Neigh | 0.32123 | 0.32123 | 0.32123 | 0.0 | 15.57 Comm | 0.10034 | 0.10034 | 0.10034 | 0.0 | 4.86 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.04 Other | | 0.2118 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 182 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632129 -1997.9204 -1997.9204 -6009.529 2480.4625 -2527.6618 -17981.388 -1997.9204 0 632200 -1997.9843 -1997.9843 -167.2439 -106.6606 -128.52783 -266.54328 -1997.9843 0 632300 -1997.9859 -1997.9859 -117.73252 -10.94472 -307.67583 -34.576996 -1997.9859 0 632400 -1997.9859 -1997.9859 -3.8308661 7.4791839 -9.1586754 -9.8131069 -1997.9859 0 632500 -1997.9859 -1997.9859 -0.42817475 -0.95214297 -0.37472863 0.042347371 -1997.9859 0 632600 -1997.9859 -1997.9859 -0.18867539 -0.93385207 -0.27963193 0.64745783 -1997.9859 0 632700 -1997.9859 -1997.9859 0.056371769 0.070976462 0.070851181 0.027287663 -1997.9859 0 632760 -1997.9859 -1997.9859 0.0079609155 0.00327514 0.010939129 0.0096684772 -1997.9859 0 Loop time of 2.00103 on 1 procs for 631 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 = -1997.92037307 -1997.98590263 -1997.98590263 Force two-norm initial, final = 13.8755 1.18522e-05 Force max component initial, final = 12.947 7.87405e-06 Final line search alpha, max atom move = 1 7.87405e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4368 | 1.4368 | 1.4368 | 0.0 | 71.80 Neigh | 0.22786 | 0.22786 | 0.22786 | 0.0 | 11.39 Comm | 0.049852 | 0.049852 | 0.049852 | 0.0 | 2.49 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.04 Other | | 0.2856 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 166 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632760 -1998.8966 -1998.8966 -6518.4595 2593.1936 -2928.6915 -19219.881 -1998.8966 0 632800 -1998.9669 -1998.9669 -1498.5997 -3580.1605 -9.3498751 -906.28865 -1998.9669 0 632900 -1998.9717 -1998.9717 28.900991 110.67348 73.81456 -97.785067 -1998.9717 0 633000 -1998.9717 -1998.9717 -30.925979 57.792006 -63.768194 -86.801748 -1998.9717 0 633100 -1998.9717 -1998.9717 -7.1940442 -18.069306 6.9854069 -10.498234 -1998.9717 0 633200 -1998.9717 -1998.9717 -4.7853359 -9.3507233 -1.0221878 -3.9830965 -1998.9717 0 633300 -1998.9717 -1998.9717 -0.63831225 -0.56149347 -1.4949082 0.14146498 -1998.9717 0 633400 -1998.9717 -1998.9717 -0.29685259 -0.19094915 -1.0058567 0.30624808 -1998.9717 0 633500 -1998.9717 -1998.9717 -0.10940858 -0.15149441 -0.118679 -0.058052344 -1998.9717 0 633600 -1998.9717 -1998.9717 0.02375401 0.030668274 0.046482316 -0.0058885595 -1998.9717 0 633700 -1998.9717 -1998.9717 0.0035019976 -0.0008356286 0.0060558242 0.0052857973 -1998.9717 0 633800 -1998.9717 -1998.9717 0.00019852956 0.0043755553 -0.0011399093 -0.0026400573 -1998.9717 0 633841 -1998.9717 -1998.9717 0.0018121308 0.0012386496 0.0022671894 0.0019305535 -1998.9717 0 Loop time of 3.79755 on 1 procs for 1081 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 = -1998.89659918 -1998.97174576 -1998.97174576 Force two-norm initial, final = 14.8423 2.64748e-06 Force max component initial, final = 13.8339 1.63136e-06 Final line search alpha, max atom move = 1 1.63136e-06 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9375 | 2.9375 | 2.9375 | 0.0 | 77.35 Neigh | 0.51123 | 0.51123 | 0.51123 | 0.0 | 13.46 Comm | 0.10292 | 0.10292 | 0.10292 | 0.0 | 2.71 Output | 0.016392 | 0.016392 | 0.016392 | 0.0 | 0.43 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.03 Other | | 0.2283 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 230 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633841 -1999.8686 -1999.8686 -6233.7884 2831.2736 -3097.7149 -18434.924 -1999.8686 0 633900 -1999.9374 -1999.9374 85.772827 432.79343 631.33761 -806.81256 -1999.9374 0 634000 -1999.9399 -1999.9399 10.158464 30.490515 -9.8141424 9.7990201 -1999.9399 0 634100 -1999.9399 -1999.9399 -14.379586 -4.9795341 -32.821801 -5.3374231 -1999.9399 0 634200 -1999.9399 -1999.9399 -7.4913427 -3.7507813 -12.319343 -6.4039043 -1999.9399 0 634300 -1999.9399 -1999.9399 -1.7214342 -1.7426542 -2.2773682 -1.14428 -1999.9399 0 634400 -1999.9399 -1999.9399 0.037667482 0.18686666 0.098397998 -0.17226221 -1999.9399 0 634500 -1999.9399 -1999.9399 0.02864345 -0.16176889 -0.3214694 0.56916863 -1999.9399 0 634600 -1999.9399 -1999.9399 0.031340144 0.022542567 0.037062541 0.034415323 -1999.9399 0 634700 -1999.9399 -1999.9399 2.3534173e-05 -7.6120206e-05 7.2356147e-05 7.4366578e-05 -1999.9399 0 634792 -1999.9399 -1999.9399 -3.2235461e-08 -2.3156282e-07 2.3318357e-07 -9.8327139e-08 -1999.9399 0 Loop time of 3.27387 on 1 procs for 951 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 = -1999.86864132 -1999.9398727 -1999.9398727 Force two-norm initial, final = 14.3241 2.48093e-10 Force max component initial, final = 13.2639 1.67732e-10 Final line search alpha, max atom move = 1 1.67732e-10 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4659 | 2.4659 | 2.4659 | 0.0 | 75.32 Neigh | 0.40184 | 0.40184 | 0.40184 | 0.0 | 12.27 Comm | 0.1138 | 0.1138 | 0.1138 | 0.0 | 3.48 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.03 Other | | 0.2909 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 184 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634792 -2000.7027 -2000.7027 -5348.1981 2773.7409 -3120.4847 -15697.85 -2000.7027 0 634800 -2000.7379 -2000.7379 -4752.3664 -3357.3778 -4105.2353 -6794.486 -2000.7379 0 634900 -2000.7535 -2000.7535 27.335953 -229.66745 338.22143 -26.546129 -2000.7535 0 635000 -2000.7536 -2000.7536 3.3293841 -1.0226462 -0.79765739 11.808456 -2000.7536 0 635100 -2000.7536 -2000.7536 -8.8827096 -11.2936 -2.2989997 -13.055529 -2000.7536 0 635200 -2000.7536 -2000.7536 -1.2045638 -2.2033419 -1.889936 0.47958666 -2000.7536 0 635300 -2000.7536 -2000.7536 -0.45184969 -1.3216987 0.28269216 -0.3165425 -2000.7536 0 635400 -2000.7536 -2000.7536 0.28426276 0.23962756 0.42500167 0.18815904 -2000.7536 0 635456 -2000.7536 -2000.7536 -0.13532146 -0.23096462 -0.044597577 -0.1304022 -2000.7536 0 Loop time of 2.21514 on 1 procs for 664 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 = -2000.70267004 -2000.75356527 -2000.75356527 Force two-norm initial, final = 12.2886 0.000240585 Force max component initial, final = 11.2907 0.000166046 Final line search alpha, max atom move = 1 0.000166046 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5097 | 1.5097 | 1.5097 | 0.0 | 68.15 Neigh | 0.42148 | 0.42148 | 0.42148 | 0.0 | 19.03 Comm | 0.10424 | 0.10424 | 0.10424 | 0.0 | 4.71 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.03 Other | | 0.1788 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 211 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635456 -2001.2219 -2001.2219 -3209.4697 2705.4116 -2859.2436 -9474.5769 -2001.2219 0 635500 -2001.2399 -2001.2399 -1506.1836 -738.07201 -1892.6574 -1887.8215 -2001.2399 0 635600 -2001.2407 -2001.2407 -8.8917002 27.73641 14.421057 -68.832567 -2001.2407 0 635700 -2001.2407 -2001.2407 -7.3494935 -8.646652 -12.296997 -1.1048319 -2001.2407 0 635800 -2001.2407 -2001.2407 -0.042405503 0.24377573 -0.65371495 0.28272272 -2001.2407 0 635900 -2001.2407 -2001.2407 0.29475637 0.41101731 0.38169108 0.091560719 -2001.2407 0 635964 -2001.2407 -2001.2407 -0.021622115 0.039347157 0.053866636 -0.15808014 -2001.2407 0 Loop time of 2.00972 on 1 procs for 508 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 = -2001.22188306 -2001.24067873 -2001.24067873 Force two-norm initial, final = 7.74114 0.000131016 Force max component initial, final = 6.81265 0.000113672 Final line search alpha, max atom move = 1 0.000113672 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4071 | 1.4071 | 1.4071 | 0.0 | 70.02 Neigh | 0.27876 | 0.27876 | 0.27876 | 0.0 | 13.87 Comm | 0.041537 | 0.041537 | 0.041537 | 0.0 | 2.07 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.03 Other | | 0.2816 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 162 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635964 -2001.2509 -2001.2509 -45.01295 2435.459 -2238.3823 -332.11554 -2001.2509 0 636000 -2001.2511 -2001.2511 -19.308008 -19.295452 -16.011717 -22.616853 -2001.2511 0 636100 -2001.2511 -2001.2511 1.7770041 0.57171249 3.2065613 1.5527386 -2001.2511 0 636200 -2001.2511 -2001.2511 0.61576468 0.55567925 0.64460054 0.64701426 -2001.2511 0 636300 -2001.2511 -2001.2511 -0.026317379 -0.10351449 -0.076610851 0.1011732 -2001.2511 0 636400 -2001.2511 -2001.2511 0.0041643901 0.0023411538 0.00624345 0.0039085666 -2001.2511 0 636500 -2001.2511 -2001.2511 0.0029988603 0.0055129542 -0.00072119262 0.0042048194 -2001.2511 0 636600 -2001.2511 -2001.2511 1.3457869e-06 1.7450802e-06 -8.5327316e-06 1.0825012e-05 -2001.2511 0 636700 -2001.2511 -2001.2511 -8.4352788e-07 -1.1946955e-06 -7.626634e-07 -5.7322471e-07 -2001.2511 0 636800 -2001.2511 -2001.2511 -2.0645901e-07 -6.7439563e-08 -3.6126156e-07 -1.9067591e-07 -2001.2511 0 636814 -2001.2511 -2001.2511 1.3682361e-08 -2.0101717e-08 2.5568412e-07 -1.9453532e-07 -2001.2511 0 Loop time of 1.98464 on 1 procs for 850 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 = -2001.25092881 -2001.25109779 -2001.25109779 Force two-norm initial, final = 2.39186 2.40016e-10 Force max component initial, final = 1.75092 1.83832e-10 Final line search alpha, max atom move = 1 1.83832e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6152 | 1.6152 | 1.6152 | 0.0 | 81.38 Neigh | 0.090482 | 0.090482 | 0.090482 | 0.0 | 4.56 Comm | 0.070531 | 0.070531 | 0.070531 | 0.0 | 3.55 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.05 Other | | 0.2073 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 636814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636814 -2000.721 -2000.721 3652.5423 1755.0726 -1134.938 10337.492 -2000.721 0 636900 -2000.7408 -2000.7408 37.706171 -1.5451319 3.7828633 110.88078 -2000.7408 0 637000 -2000.7412 -2000.7412 -30.655163 -23.009771 -35.576099 -33.37962 -2000.7412 0 637100 -2000.7412 -2000.7412 -3.2655163 -2.0494325 -4.7194959 -3.0276207 -2000.7412 0 637200 -2000.7412 -2000.7412 -0.36521835 -0.6995088 -0.27667755 -0.11946869 -2000.7412 0 637300 -2000.7412 -2000.7412 -0.044932174 -0.11113538 0.0344803 -0.058141447 -2000.7412 0 637400 -2000.7412 -2000.7412 -0.0039226118 -0.008194477 0.0039269505 -0.0075003088 -2000.7412 0 637500 -2000.7412 -2000.7412 -0.0012600978 -0.0018893911 0.0011509514 -0.0030418536 -2000.7412 0 637600 -2000.7412 -2000.7412 9.9910796e-07 1.4763977e-06 3.6865672e-07 1.1522694e-06 -2000.7412 0 637666 -2000.7412 -2000.7412 -4.7851446e-07 2.8741611e-07 -7.9751393e-07 -9.2544556e-07 -2000.7412 0 Loop time of 2.81331 on 1 procs for 852 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 = -2000.72098786 -2000.74119588 -2000.74119588 Force two-norm initial, final = 8.00745 9.16756e-10 Force max component initial, final = 7.43187 6.65299e-10 Final line search alpha, max atom move = 1 6.65299e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1441 | 2.1441 | 2.1441 | 0.0 | 76.21 Neigh | 0.31597 | 0.31597 | 0.31597 | 0.0 | 11.23 Comm | 0.10187 | 0.10187 | 0.10187 | 0.0 | 3.62 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.03 Other | | 0.2504 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 158 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637666 -1999.7312 -1999.7312 6904.4718 945.08249 -213.60261 19981.936 -1999.7312 0 637700 -1999.7981 -1999.7981 -717.88482 -2161.5842 -186.30451 194.23424 -1999.7981 0 637800 -1999.8029 -1999.8029 -37.891825 -38.761757 -40.201814 -34.711904 -1999.8029 0 637900 -1999.803 -1999.803 20.27407 169.62397 -69.974054 -38.827705 -1999.803 0 638000 -1999.803 -1999.803 -9.227642 6.8400163 -23.46937 -11.053572 -1999.803 0 638100 -1999.803 -1999.803 -0.36706195 -0.28934705 -0.35244408 -0.45939471 -1999.803 0 638200 -1999.803 -1999.803 -0.30466675 -0.36300567 -0.28695325 -0.26404131 -1999.803 0 638300 -1999.803 -1999.803 -0.00010208403 -0.00043810521 -0.0010700875 0.0012019406 -1999.803 0 638400 -1999.803 -1999.803 -1.7602085e-05 -1.7010629e-05 -1.5052096e-05 -2.0743532e-05 -1999.803 0 638500 -1999.803 -1999.803 1.1692932e-07 2.2754181e-07 1.4099304e-07 -1.7746895e-08 -1999.803 0 638515 -1999.803 -1999.803 -3.5665375e-08 -1.952546e-07 8.6799688e-08 1.4587815e-09 -1999.803 0 Loop time of 2.9276 on 1 procs for 849 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 = -1999.73119985 -1999.80298721 -1999.80298721 Force two-norm initial, final = 15.2175 1.67674e-10 Force max component initial, final = 14.368 1.40456e-10 Final line search alpha, max atom move = 1 1.40456e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0639 | 2.0639 | 2.0639 | 0.0 | 70.50 Neigh | 0.34187 | 0.34187 | 0.34187 | 0.0 | 11.68 Comm | 0.17016 | 0.17016 | 0.17016 | 0.0 | 5.81 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.03 Other | | 0.3505 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 188 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638515 -1998.4899 -1998.4899 9032.3561 -216.44285 604.5104 26709.001 -1998.4899 0 638600 -1998.6088 -1998.6088 -58.528792 249.68978 -272.26417 -153.01198 -1998.6088 0 638700 -1998.6106 -1998.6106 11.172289 -80.884049 17.617421 96.783496 -1998.6106 0 638800 -1998.6107 -1998.6107 17.132164 41.637228 -6.8598522 16.619114 -1998.6107 0 638900 -1998.6107 -1998.6107 12.136674 -2.3857967 7.4582658 31.337553 -1998.6107 0 639000 -1998.6107 -1998.6107 -0.43437657 -0.93765753 -0.50478143 0.13930925 -1998.6107 0 639100 -1998.6107 -1998.6107 0.028661126 -0.019500116 0.0012777893 0.1042057 -1998.6107 0 639200 -1998.6107 -1998.6107 0.00090761325 0.0029974686 -0.00037832255 0.00010369371 -1998.6107 0 639300 -1998.6107 -1998.6107 -1.0013411e-06 -1.8082899e-06 -1.5031029e-06 3.0736948e-07 -1998.6107 0 639342 -1998.6107 -1998.6107 -5.3779819e-07 -2.2286893e-08 -2.5300759e-07 -1.3381001e-06 -1998.6107 0 Loop time of 2.96622 on 1 procs for 827 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 = -1998.48989658 -1998.61068385 -1998.61068385 Force two-norm initial, final = 20.2966 1.41496e-09 Force max component initial, final = 19.2114 9.62399e-10 Final line search alpha, max atom move = 1 9.62399e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0922 | 2.0922 | 2.0922 | 0.0 | 70.53 Neigh | 0.52593 | 0.52593 | 0.52593 | 0.0 | 17.73 Comm | 0.11977 | 0.11977 | 0.11977 | 0.0 | 4.04 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.03 Other | | 0.2272 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 250 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639342 -1997.1876 -1997.1876 9971.1365 -755.44202 1042.9452 29625.906 -1997.1876 0 639400 -1997.3275 -1997.3275 1484.6453 1686.0301 368.60964 2399.2961 -1997.3275 0 639500 -1997.3316 -1997.3316 -41.450866 -89.928441 -6.4474141 -27.976741 -1997.3316 0 639600 -1997.3317 -1997.3317 -14.368696 -74.055138 46.781087 -15.832038 -1997.3317 0 639700 -1997.3317 -1997.3317 12.617495 8.1541027 18.027358 11.671024 -1997.3317 0 639800 -1997.3317 -1997.3317 1.4750493 -1.8641733 5.1979738 1.0913476 -1997.3317 0 639900 -1997.3317 -1997.3317 0.34881616 -0.48025529 1.4260959 0.10060787 -1997.3317 0 640000 -1997.3317 -1997.3317 -0.86471006 -1.0434169 -0.95845316 -0.59226016 -1997.3317 0 640100 -1997.3317 -1997.3317 0.30428013 0.045547298 0.56928587 0.29800723 -1997.3317 0 640200 -1997.3317 -1997.3317 -0.0012080215 -0.0077697349 0.0037550916 0.00039057881 -1997.3317 0 640300 -1997.3317 -1997.3317 0.0029764353 -0.0101977 0.010030116 0.0090968896 -1997.3317 0 640400 -1997.3317 -1997.3317 -1.9546312e-05 0.0004703844 2.4369488e-05 -0.00055339282 -1997.3317 0 640430 -1997.3317 -1997.3317 -0.00040225425 -0.00043040914 -0.00041278065 -0.00036357296 -1997.3317 0 Loop time of 3.55732 on 1 procs for 1088 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 = -1997.18761468 -1997.33170493 -1997.33170493 Force two-norm initial, final = 22.5091 6.76068e-07 Force max component initial, final = 21.3187 3.0991e-07 Final line search alpha, max atom move = 1 3.0991e-07 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6879 | 2.6879 | 2.6879 | 0.0 | 75.56 Neigh | 0.42523 | 0.42523 | 0.42523 | 0.0 | 11.95 Comm | 0.12557 | 0.12557 | 0.12557 | 0.0 | 3.53 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.03 Other | | 0.3172 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 185 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640430 -1995.945 -1995.945 9756.3454 -1426.6599 1208.7105 29486.986 -1995.945 0 640500 -1996.0823 -1996.0823 624.10874 -116.35912 1475.5055 513.17981 -1996.0823 0 640600 -1996.0855 -1996.0855 308.76359 -528.6975 858.12284 596.86545 -1996.0855 0 640700 -1996.0856 -1996.0856 -16.014261 -20.633532 -12.206683 -15.202569 -1996.0856 0 640800 -1996.0856 -1996.0856 3.7856596 7.7284933 3.6902843 -0.061798799 -1996.0856 0 640900 -1996.0856 -1996.0856 1.2060244 1.255461 2.0055845 0.35702771 -1996.0856 0 641000 -1996.0856 -1996.0856 0.026626207 -0.25517062 0.037271957 0.29777729 -1996.0856 0 641100 -1996.0856 -1996.0856 -0.14835006 -0.35674727 0.5710575 -0.65936042 -1996.0856 0 641200 -1996.0856 -1996.0856 0.0072039142 0.049359356 0.048619114 -0.076366728 -1996.0856 0 641300 -1996.0856 -1996.0856 0.012757522 0.007971949 0.021433988 0.0088666281 -1996.0856 0 641400 -1996.0856 -1996.0856 0.011244941 0.0068069778 0.018719826 0.0082080191 -1996.0856 0 641448 -1996.0856 -1996.0856 -0.00053157053 -0.0020953465 -0.0028305378 0.0033311728 -1996.0856 0 Loop time of 3.24687 on 1 procs for 1018 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 = -1995.94499196 -1996.08556742 -1996.08556742 Force two-norm initial, final = 22.4109 4.29782e-06 Force max component initial, final = 21.2291 2.39815e-06 Final line search alpha, max atom move = 1 2.39815e-06 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4339 | 2.4339 | 2.4339 | 0.0 | 74.96 Neigh | 0.29217 | 0.29217 | 0.29217 | 0.0 | 9.00 Comm | 0.1396 | 0.1396 | 0.1396 | 0.0 | 4.30 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.03 Other | | 0.3799 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641448 -1995.6097 -1995.6097 3410.1594 793.88503 -923.96684 10360.56 -1995.6097 0 641500 -1995.6278 -1995.6278 -95.776523 -48.965981 -57.084443 -181.27915 -1995.6278 0 641600 -1995.6283 -1995.6283 -9.4231704 -25.939311 14.297229 -16.627429 -1995.6283 0 641700 -1995.6283 -1995.6283 -2.2360269 0.15416065 -3.7417841 -3.1204571 -1995.6283 0 641800 -1995.6283 -1995.6283 -1.332151 -0.64846215 -0.99474611 -2.3532447 -1995.6283 0 641900 -1995.6283 -1995.6283 -0.21305949 -0.345866 -0.31708863 0.023776156 -1995.6283 0 642000 -1995.6283 -1995.6283 0.0053700974 -0.016965588 -0.018837359 0.051913239 -1995.6283 0 642100 -1995.6283 -1995.6283 0.0034194787 0.00083886344 0.00099312635 0.0084264464 -1995.6283 0 642200 -1995.6283 -1995.6283 0.0014496471 0.0026755187 0.00020367269 0.00146975 -1995.6283 0 642300 -1995.6283 -1995.6283 1.2631432e-06 3.8509918e-07 2.2165081e-06 1.1878223e-06 -1995.6283 0 642356 -1995.6283 -1995.6283 -7.6267291e-08 -2.2980086e-08 -9.6555701e-08 -1.0926609e-07 -1995.6283 0 Loop time of 2.86062 on 1 procs for 908 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 = -1995.60969024 -1995.62829603 -1995.62829603 Force two-norm initial, final = 7.90293 1.69947e-10 Force max component initial, final = 7.46273 7.87035e-11 Final line search alpha, max atom move = 1 7.87035e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2784 | 2.2784 | 2.2784 | 0.0 | 79.65 Neigh | 0.20429 | 0.20429 | 0.20429 | 0.0 | 7.14 Comm | 0.081948 | 0.081948 | 0.081948 | 0.0 | 2.86 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.03 Other | | 0.2948 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 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 : 642356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642356 -1994.3548 -1994.3548 9224.1992 -1519.6694 967.07655 28225.19 -1994.3548 0 642400 -1994.4751 -1994.4751 741.038 475.47231 1515.3913 232.25041 -1994.4751 0 642500 -1994.4805 -1994.4805 -21.382833 -1.1426017 5.7714804 -68.777379 -1994.4805 0 642600 -1994.4805 -1994.4805 -0.0014315868 15.566031 -0.55036756 -15.019958 -1994.4805 0 642700 -1994.4805 -1994.4805 -2.8245442 -2.4936904 -0.53473122 -5.4452109 -1994.4805 0 642800 -1994.4805 -1994.4805 3.7921831 11.387 1.6562743 -1.6667254 -1994.4805 0 642900 -1994.4805 -1994.4805 -1.4469813 -0.59603085 -1.7392139 -2.0056992 -1994.4805 0 643000 -1994.4805 -1994.4805 -0.03999808 -0.033186914 -0.065766826 -0.021040501 -1994.4805 0 643100 -1994.4805 -1994.4805 1.4243576e-05 4.8891764e-05 -2.0077595e-05 1.3916558e-05 -1994.4805 0 643200 -1994.4805 -1994.4805 1.5258892e-07 7.4729861e-07 -8.1780463e-07 5.2827278e-07 -1994.4805 0 643233 -1994.4805 -1994.4805 1.3264393e-07 4.1754448e-07 1.3907678e-07 -1.5868945e-07 -1994.4805 0 Loop time of 3.07993 on 1 procs for 877 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 = -1994.35475802 -1994.48049517 -1994.48049517 Force two-norm initial, final = 21.4127 4.2937e-10 Force max component initial, final = 20.3345 3.00988e-10 Final line search alpha, max atom move = 1 3.00988e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1672 | 2.1672 | 2.1672 | 0.0 | 70.36 Neigh | 0.39227 | 0.39227 | 0.39227 | 0.0 | 12.74 Comm | 0.13055 | 0.13055 | 0.13055 | 0.0 | 4.24 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.03 Other | | 0.3888 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 223 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643233 -1993.3901 -1993.3901 7863.7854 -1775.3819 819.27302 24547.465 -1993.3901 0 643300 -1993.4853 -1993.4853 22.043463 -101.59137 -50.605949 218.3277 -1993.4853 0 643400 -1993.4864 -1993.4864 18.435719 -17.768161 31.872534 41.202785 -1993.4864 0 643500 -1993.4864 -1993.4864 -8.6548821 -8.6890527 -18.689384 1.4137907 -1993.4864 0 643600 -1993.4864 -1993.4864 2.434432 7.1637288 -4.0729706 4.2125377 -1993.4864 0 643700 -1993.4864 -1993.4864 0.53909509 0.29795641 0.92633384 0.39299501 -1993.4864 0 643800 -1993.4864 -1993.4864 -0.01875977 -0.030799461 -0.010510217 -0.014969632 -1993.4864 0 643900 -1993.4864 -1993.4864 -0.00017165191 -1.9454906e-05 0.00011783075 -0.00061333158 -1993.4864 0 644000 -1993.4864 -1993.4864 7.2367921e-07 9.5780649e-07 8.4357699e-07 3.6965416e-07 -1993.4864 0 644042 -1993.4864 -1993.4864 -2.3123474e-08 -2.7975082e-08 -3.9702363e-09 -3.7425103e-08 -1993.4864 0 Loop time of 2.7406 on 1 procs for 809 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 = -1993.39011715 -1993.48639599 -1993.48639599 Force two-norm initial, final = 18.6439 7.3489e-11 Force max component initial, final = 17.6937 2.69753e-11 Final line search alpha, max atom move = 1 2.69753e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0457 | 2.0457 | 2.0457 | 0.0 | 74.64 Neigh | 0.3187 | 0.3187 | 0.3187 | 0.0 | 11.63 Comm | 0.097058 | 0.097058 | 0.097058 | 0.0 | 3.54 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.03 Other | | 0.2781 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 159 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644042 -1992.5838 -1992.5838 6559.1163 -1751.5193 739.21509 20689.653 -1992.5838 0 644100 -1992.6516 -1992.6516 729.71595 638.93169 1336.099 214.11719 -1992.6516 0 644200 -1992.653 -1992.653 14.718268 -10.552844 27.832898 26.874748 -1992.653 0 644300 -1992.653 -1992.653 15.814039 13.830842 53.12673 -19.515455 -1992.653 0 644400 -1992.653 -1992.653 15.904775 6.4859255 -1.0976312 42.326031 -1992.653 0 644500 -1992.653 -1992.653 1.2387977 -0.012988123 6.6040862 -2.8747049 -1992.653 0 644600 -1992.653 -1992.653 1.2839272 0.2262002 2.8427257 0.78285578 -1992.653 0 644700 -1992.653 -1992.653 -0.23257628 0.65847421 -0.79558491 -0.56061815 -1992.653 0 644800 -1992.653 -1992.653 0.18504525 0.25156024 0.17894968 0.12462581 -1992.653 0 644834 -1992.653 -1992.653 0.0070590612 0.0037625897 0.0083177576 0.0090968363 -1992.653 0 Loop time of 2.72415 on 1 procs for 792 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 = -1992.58376033 -1992.65302137 -1992.65302137 Force two-norm initial, final = 15.7241 9.61906e-06 Force max component initial, final = 14.9194 6.55974e-06 Final line search alpha, max atom move = 1 6.55974e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9775 | 1.9775 | 1.9775 | 0.0 | 72.59 Neigh | 0.39398 | 0.39398 | 0.39398 | 0.0 | 14.46 Comm | 0.11773 | 0.11773 | 0.11773 | 0.0 | 4.32 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.03 Other | | 0.2338 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 215 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644834 -1991.9343 -1991.9343 5288.5586 -1552.7497 656.82271 16761.603 -1991.9343 0 644900 -1991.9792 -1991.9792 -357.27653 -802.4225 11.172099 -280.57918 -1991.9792 0 645000 -1991.9802 -1991.9802 84.379211 97.331182 15.968431 139.83802 -1991.9802 0 645100 -1991.9802 -1991.9802 -16.264122 -9.6354915 -19.923316 -19.233558 -1991.9802 0 645200 -1991.9802 -1991.9802 -5.8628122 -8.470047 -4.0544366 -5.0639529 -1991.9802 0 645300 -1991.9802 -1991.9802 0.27366771 -1.0693717 0.81683518 1.0735396 -1991.9802 0 645400 -1991.9802 -1991.9802 0.22326088 0.35013037 -0.096320874 0.41597314 -1991.9802 0 645500 -1991.9802 -1991.9802 0.0078344947 0.08175203 -0.11709377 0.058845223 -1991.9802 0 645600 -1991.9802 -1991.9802 -0.00012036723 0.00060168146 0.00031082228 -0.0012736054 -1991.9802 0 645700 -1991.9802 -1991.9802 -7.5958043e-06 -5.6669876e-06 -1.0735638e-05 -6.3847872e-06 -1991.9802 0 645800 -1991.9802 -1991.9802 5.2383607e-08 -2.3762259e-09 -1.1711087e-08 1.7123813e-07 -1991.9802 0 645801 -1991.9802 -1991.9802 -7.8950205e-08 -4.5779414e-08 -5.4799082e-08 -1.3627212e-07 -1991.9802 0 Loop time of 3.11639 on 1 procs for 967 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.93429979 -1991.9802481 -1991.9802481 Force two-norm initial, final = 12.7435 1.54891e-10 Force max component initial, final = 12.0914 9.83034e-11 Final line search alpha, max atom move = 1 9.83034e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3311 | 2.3311 | 2.3311 | 0.0 | 74.80 Neigh | 0.33078 | 0.33078 | 0.33078 | 0.0 | 10.61 Comm | 0.087587 | 0.087587 | 0.087587 | 0.0 | 2.81 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.03 Other | | 0.3656 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 170 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645801 -1991.4364 -1991.4364 4049.3095 -1236.3728 469.26674 12915.035 -1991.4364 0 645900 -1991.4636 -1991.4636 412.69747 601.71016 56.739839 579.6424 -1991.4636 0 646000 -1991.4639 -1991.4639 -52.179694 -103.17933 38.946804 -92.306554 -1991.4639 0 646100 -1991.4639 -1991.4639 -13.440515 -7.7192699 -29.069397 -3.5328779 -1991.4639 0 646200 -1991.4639 -1991.4639 -4.9196345 -21.60393 -1.3751543 8.2201805 -1991.4639 0 646300 -1991.4639 -1991.4639 0.89533562 1.3825849 0.56410168 0.73932022 -1991.4639 0 646400 -1991.4639 -1991.4639 -0.21386293 0.54665221 -0.37985685 -0.80838413 -1991.4639 0 646500 -1991.4639 -1991.4639 -0.14075609 -0.16762355 -0.067207656 -0.18743707 -1991.4639 0 646600 -1991.4639 -1991.4639 -0.002527865 -0.0019662078 -0.0011040022 -0.0045133848 -1991.4639 0 646700 -1991.4639 -1991.4639 0.00046088256 0.000358424 -0.0002120895 0.0012363132 -1991.4639 0 646800 -1991.4639 -1991.4639 1.2922058e-07 1.7071822e-06 4.5013517e-07 -1.7696556e-06 -1991.4639 0 646900 -1991.4639 -1991.4639 2.224925e-07 5.9566611e-07 -3.7997865e-07 4.5179003e-07 -1991.4639 0 646960 -1991.4639 -1991.4639 -8.3605246e-09 -1.2550884e-07 3.4616884e-07 -2.4574158e-07 -1991.4639 0 Loop time of 3.08656 on 1 procs for 1159 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 = -1991.43644276 -1991.46391864 -1991.46391864 Force two-norm initial, final = 9.81384 3.4507e-10 Force max component initial, final = 9.3195 2.49851e-10 Final line search alpha, max atom move = 1 2.49851e-10 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3226 | 2.3226 | 2.3226 | 0.0 | 75.25 Neigh | 0.41386 | 0.41386 | 0.41386 | 0.0 | 13.41 Comm | 0.13402 | 0.13402 | 0.13402 | 0.0 | 4.34 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 0.04 Other | | 0.2146 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 180 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646960 -1991.0859 -1991.0859 2807.4461 -981.54523 309.0103 9094.8733 -1991.0859 0 647000 -1991.0991 -1991.0991 168.73507 768.21283 -487.73709 225.72949 -1991.0991 0 647100 -1991.0998 -1991.0998 19.754241 34.19478 5.2391828 19.828759 -1991.0998 0 647200 -1991.0998 -1991.0998 -0.95560565 4.1205106 3.4554587 -10.442786 -1991.0998 0 647300 -1991.0998 -1991.0998 -0.20750672 -0.61824959 -1.5179158 1.5136453 -1991.0998 0 647400 -1991.0998 -1991.0998 -0.22715631 0.32666615 -1.3756262 0.36749115 -1991.0998 0 647500 -1991.0998 -1991.0998 -0.010065621 0.095685276 -4.1299232e-05 -0.12584084 -1991.0998 0 647600 -1991.0998 -1991.0998 -0.0025648936 0.0018081639 -0.047003624 0.037500779 -1991.0998 0 647700 -1991.0998 -1991.0998 -9.4361053e-05 -0.00064442126 0.00062025549 -0.00025891739 -1991.0998 0 647800 -1991.0998 -1991.0998 -5.0310213e-08 1.0001747e-08 -1.6759366e-08 -1.4417302e-07 -1991.0998 0 647842 -1991.0998 -1991.0998 2.1126386e-07 4.0510499e-07 1.0875195e-07 1.1993464e-07 -1991.0998 0 Loop time of 2.88512 on 1 procs for 882 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 = -1991.08592735 -1991.09975812 -1991.09975812 Force two-norm initial, final = 6.9152 3.16629e-10 Force max component initial, final = 6.56447 2.92452e-10 Final line search alpha, max atom move = 1 2.92452e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2251 | 2.2251 | 2.2251 | 0.0 | 77.12 Neigh | 0.27332 | 0.27332 | 0.27332 | 0.0 | 9.47 Comm | 0.08745 | 0.08745 | 0.08745 | 0.0 | 3.03 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.03 Other | | 0.2981 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647842 -1990.8784 -1990.8784 1679.333 -533.69778 198.31127 5373.3855 -1990.8784 0 647900 -1990.8832 -1990.8832 -30.536483 90.66084 -60.689486 -121.5808 -1990.8832 0 648000 -1990.8834 -1990.8834 -2.7063038 -0.67945799 -5.6874153 -1.7520382 -1990.8834 0 648100 -1990.8834 -1990.8834 -1.6093482 -5.4188201 3.9273937 -3.336618 -1990.8834 0 648200 -1990.8834 -1990.8834 0.15431497 5.1070565 -0.21916141 -4.4249501 -1990.8834 0 648300 -1990.8834 -1990.8834 -0.014273151 -0.0038671859 -0.016594686 -0.022357581 -1990.8834 0 648400 -1990.8834 -1990.8834 -0.009836273 -0.00021222835 -0.009162046 -0.020134545 -1990.8834 0 648488 -1990.8834 -1990.8834 1.6807837e-05 0.00021930163 -0.00016906001 1.8189316e-07 -1990.8834 0 Loop time of 2.19046 on 1 procs for 646 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 = -1990.87844925 -1990.88335743 -1990.88335743 Force two-norm initial, final = 4.08185 3.78079e-07 Force max component initial, final = 3.87907 1.58333e-07 Final line search alpha, max atom move = 1 1.58333e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5961 | 1.5961 | 1.5961 | 0.0 | 72.87 Neigh | 0.21965 | 0.21965 | 0.21965 | 0.0 | 10.03 Comm | 0.083308 | 0.083308 | 0.083308 | 0.0 | 3.80 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.03 Other | | 0.2905 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62493 ave 62493 max 62493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62493 Ave neighs/atom = 538.733 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648488 -1990.8125 -1990.8125 544.53533 -159.86759 75.388776 1718.0848 -1990.8125 0 648500 -1990.8129 -1990.8129 9.739214 -35.122165 54.183567 10.15624 -1990.8129 0 648600 -1990.813 -1990.813 1.576053 2.6805981 3.223645 -1.1760841 -1990.813 0 648700 -1990.813 -1990.813 -0.035598637 -3.6547989 2.3531478 1.1948552 -1990.813 0 648800 -1990.813 -1990.813 -1.682313 -1.1254722 1.0208083 -4.9422751 -1990.813 0 648900 -1990.813 -1990.813 -0.25103674 0.15791589 -0.21292712 -0.69809899 -1990.813 0 649000 -1990.813 -1990.813 0.050122787 0.15424745 -0.011065282 0.0071861964 -1990.813 0 649100 -1990.813 -1990.813 0.01523357 0.020541077 0.0090102912 0.016149343 -1990.813 0 649200 -1990.813 -1990.813 -0.00013837144 -9.1719455e-05 -0.00021253153 -0.00011086335 -1990.813 0 649300 -1990.813 -1990.813 4.1693401e-06 -1.7366164e-06 9.4692558e-06 4.7753809e-06 -1990.813 0 649400 -1990.813 -1990.813 -1.7286485e-08 4.0970645e-07 1.6605478e-07 -6.2762069e-07 -1990.813 0 Loop time of 2.89873 on 1 procs for 912 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 = -1990.81246837 -1990.81299117 -1990.81299117 Force two-norm initial, final = 1.3071 5.61677e-10 Force max component initial, final = 1.24043 4.53132e-10 Final line search alpha, max atom move = 1 4.53132e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3724 | 2.3724 | 2.3724 | 0.0 | 81.84 Neigh | 0.1246 | 0.1246 | 0.1246 | 0.0 | 4.30 Comm | 0.12816 | 0.12816 | 0.12816 | 0.0 | 4.42 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.04 Other | | 0.2723 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 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 : 649400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649400 -1990.8865 -1990.8865 -532.58321 215.54205 -66.136107 -1747.1556 -1990.8865 0 649500 -1990.8871 -1990.8871 -18.264793 -5.8097391 -53.308626 4.3239848 -1990.8871 0 649600 -1990.8871 -1990.8871 4.2026324 0.60497202 3.41082 8.5921052 -1990.8871 0 649700 -1990.8871 -1990.8871 0.60463665 0.32728422 1.0478238 0.43880188 -1990.8871 0 649800 -1990.8871 -1990.8871 0.32999225 0.32643582 0.27076713 0.39277381 -1990.8871 0 649900 -1990.8871 -1990.8871 -0.00026782051 -0.012255634 0.0081973774 0.003254795 -1990.8871 0 649910 -1990.8871 -1990.8871 0.0013483792 0.0074035228 -0.0014088098 -0.0019495754 -1990.8871 0 Loop time of 1.69995 on 1 procs for 510 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.88652443 -1990.88706647 -1990.88706647 Force two-norm initial, final = 1.33138 7.98407e-06 Force max component initial, final = 1.26146 5.3452e-06 Final line search alpha, max atom move = 1 5.3452e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2879 | 1.2879 | 1.2879 | 0.0 | 75.76 Neigh | 0.1089 | 0.1089 | 0.1089 | 0.0 | 6.41 Comm | 0.096976 | 0.096976 | 0.096976 | 0.0 | 5.70 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.03 Other | | 0.2055 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62477 ave 62477 max 62477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62477 Ave neighs/atom = 538.595 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649910 -1991.1012 -1991.1012 -1583.6548 561.4327 -141.55897 -5170.8381 -1991.1012 0 650000 -1991.106 -1991.106 -83.790402 84.674029 -87.410138 -248.6351 -1991.106 0 650100 -1991.106 -1991.106 -5.4318048 7.176656 -8.9898545 -14.482216 -1991.106 0 650200 -1991.1061 -1991.1061 -0.86888283 1.4411538 -3.7058773 -0.34192503 -1991.1061 0 650300 -1991.1061 -1991.1061 0.092904673 0.10242653 0.1163672 0.059920291 -1991.1061 0 650400 -1991.1061 -1991.1061 -0.019490244 -0.017110427 -0.0016071131 -0.039753193 -1991.1061 0 650500 -1991.1061 -1991.1061 0.0027893101 -0.073917398 0.0046288467 0.077656481 -1991.1061 0 650600 -1991.1061 -1991.1061 0.049501429 0.042761783 0.089325526 0.016416979 -1991.1061 0 650700 -1991.1061 -1991.1061 -0.00013001977 -7.8205592e-05 -0.00093684104 0.00062498733 -1991.1061 0 650800 -1991.1061 -1991.1061 3.2584087e-06 4.2094491e-06 -1.6876396e-06 7.2534168e-06 -1991.1061 0 650850 -1991.1061 -1991.1061 1.5041985e-07 1.1261849e-07 2.0887339e-07 1.2976768e-07 -1991.1061 0 Loop time of 3.04392 on 1 procs for 940 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 = -1991.10124919 -1991.1060506 -1991.1060506 Force two-norm initial, final = 3.93106 2.3869e-10 Force max component initial, final = 3.73326 1.50789e-10 Final line search alpha, max atom move = 1 1.50789e-10 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4023 | 2.4023 | 2.4023 | 0.0 | 78.92 Neigh | 0.22126 | 0.22126 | 0.22126 | 0.0 | 7.27 Comm | 0.12175 | 0.12175 | 0.12175 | 0.0 | 4.00 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.03 Other | | 0.2974 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62465 ave 62465 max 62465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62465 Ave neighs/atom = 538.491 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650850 -1991.4595 -1991.4595 -2640.0016 904.58232 -284.81707 -8539.7701 -1991.4595 0 650900 -1991.4723 -1991.4723 178.90956 -232.32238 690.57659 78.474464 -1991.4723 0 651000 -1991.4728 -1991.4728 0.349742 13.767179 -0.79266018 -11.925293 -1991.4728 0 651100 -1991.4728 -1991.4728 -5.4505169 -10.332851 -17.204367 11.185668 -1991.4728 0 651200 -1991.4728 -1991.4728 0.64027516 1.897543 -0.17171092 0.19499342 -1991.4728 0 651300 -1991.4728 -1991.4728 0.48342444 -0.55380926 0.42739211 1.5766905 -1991.4728 0 651400 -1991.4728 -1991.4728 0.15901892 -0.37633318 0.063211426 0.79017852 -1991.4728 0 651409 -1991.4728 -1991.4728 -0.0083080161 -0.027785873 0.12516388 -0.12230206 -1991.4728 0 Loop time of 2.04919 on 1 procs for 559 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 = -1991.4595437 -1991.47283841 -1991.47283841 Force two-norm initial, final = 6.49026 0.000186187 Force max component initial, final = 6.16492 9.03424e-05 Final line search alpha, max atom move = 1 9.03424e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4387 | 1.4387 | 1.4387 | 0.0 | 70.21 Neigh | 0.3685 | 0.3685 | 0.3685 | 0.0 | 17.98 Comm | 0.082582 | 0.082582 | 0.082582 | 0.0 | 4.03 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.03 Other | | 0.1586 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62405 ave 62405 max 62405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62405 Ave neighs/atom = 537.974 Neighbor list builds = 178 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651409 -1991.9649 -1991.9649 -3748.932 1008.2787 -435.7004 -11819.374 -1991.9649 0 651500 -1991.9907 -1991.9907 22.320785 522.68218 -242.91384 -212.80598 -1991.9907 0 651600 -1991.9909 -1991.9909 10.542934 -31.253829 20.175926 42.706704 -1991.9909 0 651700 -1991.9909 -1991.9909 4.4327868 3.0664161 5.3564169 4.8755276 -1991.9909 0 651800 -1991.9909 -1991.9909 -0.15889749 -0.13125634 -0.17707642 -0.16835971 -1991.9909 0 651900 -1991.9909 -1991.9909 -0.0045995055 0.00085280464 -0.0070284851 -0.007622836 -1991.9909 0 652000 -1991.9909 -1991.9909 -0.0001417035 -0.0012560943 -0.00015933281 0.00099031656 -1991.9909 0 652100 -1991.9909 -1991.9909 -1.1968182e-06 9.3413241e-06 -8.8716334e-06 -4.0601452e-06 -1991.9909 0 652200 -1991.9909 -1991.9909 7.6244999e-08 3.9343305e-08 1.0987663e-07 7.9515062e-08 -1991.9909 0 652275 -1991.9909 -1991.9909 -4.8298418e-08 -3.9847672e-08 -8.816085e-08 -1.688673e-08 -1991.9909 0 Loop time of 3.01159 on 1 procs for 866 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 = -1991.96494045 -1991.99094316 -1991.99094316 Force two-norm initial, final = 8.9698 8.57394e-11 Force max component initial, final = 8.531 6.36186e-11 Final line search alpha, max atom move = 1 6.36186e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3553 | 2.3553 | 2.3553 | 0.0 | 78.21 Neigh | 0.26189 | 0.26189 | 0.26189 | 0.0 | 8.70 Comm | 0.10968 | 0.10968 | 0.10968 | 0.0 | 3.64 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.03 Other | | 0.2836 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 Neighbor list builds = 154 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652275 -1992.6226 -1992.6226 -4777.6168 1249.3804 -590.97336 -14991.257 -1992.6226 0 652300 -1992.6608 -1992.6608 -1919.3714 802.64485 -2756.6868 -3804.0722 -1992.6608 0 652400 -1992.665 -1992.665 16.313078 -120.08665 153.29517 15.730715 -1992.665 0 652500 -1992.6653 -1992.6653 -28.345505 -20.326881 -40.243038 -24.466595 -1992.6653 0 652600 -1992.6653 -1992.6653 0.25631155 18.920344 -7.1630299 -10.98838 -1992.6653 0 652700 -1992.6653 -1992.6653 -3.9733092 -6.9793629 -7.5418901 2.6013253 -1992.6653 0 652800 -1992.6653 -1992.6653 -0.0048387327 0.018324135 -0.0092801 -0.023560233 -1992.6653 0 652900 -1992.6653 -1992.6653 0.023503486 0.0056651076 0.016572402 0.048272947 -1992.6653 0 652958 -1992.6653 -1992.6653 -0.00056464298 0.0061405306 0.0016120419 -0.0094465014 -1992.6653 0 Loop time of 2.3816 on 1 procs for 683 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 = -1992.62257524 -1992.66531476 -1992.66531476 Force two-norm initial, final = 11.3797 8.44383e-06 Force max component initial, final = 10.8177 6.81663e-06 Final line search alpha, max atom move = 1 6.81663e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6938 | 1.6938 | 1.6938 | 0.0 | 71.12 Neigh | 0.35541 | 0.35541 | 0.35541 | 0.0 | 14.92 Comm | 0.087242 | 0.087242 | 0.087242 | 0.0 | 3.66 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.03 Other | | 0.2442 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 168 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652958 -1993.4364 -1993.4364 -5759.6137 1379.7715 -639.65766 -18018.955 -1993.4364 0 653000 -1993.4958 -1993.4958 -788.96278 -57.844421 -440.66816 -1868.3758 -1993.4958 0 653100 -1993.4994 -1993.4994 -185.17586 -176.45382 -223.28943 -155.78433 -1993.4994 0 653200 -1993.4995 -1993.4995 36.500084 36.096438 -74.70516 148.10897 -1993.4995 0 653300 -1993.4995 -1993.4995 5.4864686 5.7182008 2.3252275 8.4159773 -1993.4995 0 653400 -1993.4995 -1993.4995 -1.5165429 -0.03208812 -2.0584674 -2.4590733 -1993.4995 0 653500 -1993.4995 -1993.4995 0.067245045 -0.094318903 0.11698766 0.17906637 -1993.4995 0 653600 -1993.4995 -1993.4995 -0.021883904 0.01362554 -0.011536356 -0.067740895 -1993.4995 0 653700 -1993.4995 -1993.4995 0.00029680084 0.00038964161 0.00020109904 0.00029966187 -1993.4995 0 653800 -1993.4995 -1993.4995 -1.4868403e-07 -2.5486394e-07 8.4361698e-08 -2.7554986e-07 -1993.4995 0 653830 -1993.4995 -1993.4995 -5.0164893e-08 -6.7522207e-08 -4.5301718e-08 -3.7670754e-08 -1993.4995 0 Loop time of 2.94959 on 1 procs for 872 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 = -1993.43640291 -1993.49953284 -1993.49953284 Force two-norm initial, final = 13.6748 1.01488e-10 Force max component initial, final = 12.9984 4.86883e-11 Final line search alpha, max atom move = 1 4.86883e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2209 | 2.2209 | 2.2209 | 0.0 | 75.30 Neigh | 0.34581 | 0.34581 | 0.34581 | 0.0 | 11.72 Comm | 0.13135 | 0.13135 | 0.13135 | 0.0 | 4.45 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.03 Other | | 0.2503 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 154 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653830 -1994.4083 -1994.4083 -6806.911 1342.9684 -881.29924 -20882.402 -1994.4083 0 653900 -1994.4939 -1994.4939 -1595.1871 -1247.6269 -2333.4279 -1204.5064 -1994.4939 0 654000 -1994.495 -1994.495 -19.401277 -52.862311 -19.661464 14.319944 -1994.495 0 654100 -1994.495 -1994.495 -0.030962975 14.249978 28.766619 -43.109485 -1994.495 0 654200 -1994.495 -1994.495 -12.889984 19.827659 -52.75904 -5.738572 -1994.495 0 654300 -1994.495 -1994.495 -3.4913131 -5.3758193 -1.9116578 -3.1864623 -1994.495 0 654400 -1994.495 -1994.495 0.10186509 -0.44749772 0.47007124 0.28302175 -1994.495 0 654500 -1994.495 -1994.495 -0.045440658 -0.11551853 0.088216068 -0.10901951 -1994.495 0 654600 -1994.495 -1994.495 3.8368804e-05 -0.00010901819 -0.00012328251 0.00034740712 -1994.495 0 654700 -1994.495 -1994.495 4.0079236e-05 4.6388193e-05 4.4654079e-05 2.9195437e-05 -1994.495 0 654726 -1994.495 -1994.495 1.5567493e-07 -1.37916e-07 7.4223763e-07 -1.3729685e-07 -1994.495 0 Loop time of 2.65182 on 1 procs for 896 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 = -1994.40826485 -1994.49498751 -1994.49498751 Force two-norm initial, final = 15.8439 1.00061e-09 Force max component initial, final = 15.0584 5.35022e-10 Final line search alpha, max atom move = 1 5.35022e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0004 | 2.0004 | 2.0004 | 0.0 | 75.44 Neigh | 0.31515 | 0.31515 | 0.31515 | 0.0 | 11.88 Comm | 0.11607 | 0.11607 | 0.11607 | 0.0 | 4.38 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.03 Other | | 0.219 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 206 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654726 -1995.5322 -1995.5322 -7620.7359 1312.5558 -805.66237 -23369.101 -1995.5322 0 654800 -1995.6407 -1995.6407 10.075008 208.21884 692.31804 -870.31185 -1995.6407 0 654900 -1995.6427 -1995.6427 -94.880172 77.429203 -352.25232 -9.8173987 -1995.6427 0 655000 -1995.6427 -1995.6427 14.024827 15.642693 -10.964187 37.395975 -1995.6427 0 655100 -1995.6427 -1995.6427 1.5847607 21.420334 -13.022712 -3.6433399 -1995.6427 0 655200 -1995.6427 -1995.6427 0.74586353 0.50053881 1.6197499 0.1173019 -1995.6427 0 655300 -1995.6427 -1995.6427 -0.35430114 -0.92891816 0.16537323 -0.29935849 -1995.6427 0 655400 -1995.6427 -1995.6427 0.10487629 0.019619621 0.24284825 0.052160982 -1995.6427 0 655500 -1995.6427 -1995.6427 0.00017221029 0.00014749369 0.00014411281 0.00022502437 -1995.6427 0 655530 -1995.6427 -1995.6427 2.1800687e-08 -4.9902067e-08 6.2249962e-08 5.3054166e-08 -1995.6427 0 Loop time of 2.8788 on 1 procs for 804 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 = -1995.53215628 -1995.64272845 -1995.64272845 Force two-norm initial, final = 17.723 4.59976e-10 Force max component initial, final = 16.8441 1.13634e-10 Final line search alpha, max atom move = 1 1.13634e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0491 | 2.0491 | 2.0491 | 0.0 | 71.18 Neigh | 0.44785 | 0.44785 | 0.44785 | 0.0 | 15.56 Comm | 0.14316 | 0.14316 | 0.14316 | 0.0 | 4.97 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.03 Other | | 0.2377 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 216 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655530 -1996.7847 -1996.7847 -8236.7386 979.35005 -725.69823 -24963.868 -1996.7847 0 655600 -1996.9126 -1996.9126 175.86283 55.558998 0.69020901 471.33927 -1996.9126 0 655700 -1996.914 -1996.914 45.174482 70.5504 57.590899 7.3821465 -1996.914 0 655800 -1996.9141 -1996.9141 -6.2994552 -5.5430166 -6.4605721 -6.8947769 -1996.9141 0 655900 -1996.9141 -1996.9141 -5.5364996 -6.7412271 -5.4699088 -4.398363 -1996.9141 0 656000 -1996.9141 -1996.9141 8.648632 6.8994785 10.721356 8.3250619 -1996.9141 0 656100 -1996.9141 -1996.9141 -1.3901086 -2.4295648 -0.89917987 -0.84158115 -1996.9141 0 656200 -1996.9141 -1996.9141 0.16298335 0.20511117 0.44674113 -0.16290226 -1996.9141 0 656220 -1996.9141 -1996.9141 0.0015300474 0.016801424 0.032947998 -0.045159279 -1996.9141 0 Loop time of 2.55125 on 1 procs for 690 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 = -1996.78465549 -1996.91408132 -1996.91408132 Force two-norm initial, final = 18.9386 6.87051e-05 Force max component initial, final = 17.9848 3.25357e-05 Final line search alpha, max atom move = 1 3.25357e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7633 | 1.7633 | 1.7633 | 0.0 | 69.12 Neigh | 0.43965 | 0.43965 | 0.43965 | 0.0 | 17.23 Comm | 0.10941 | 0.10941 | 0.10941 | 0.0 | 4.29 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.03 Other | | 0.238 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 206 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656220 -1998.1106 -1998.1106 -8527.9274 487.05123 -565.75691 -25505.077 -1998.1106 0 656300 -1998.2461 -1998.2461 967.94658 742.22991 -82.115314 2243.7251 -1998.2461 0 656400 -1998.2483 -1998.2483 260.43915 136.13004 202.05473 443.13266 -1998.2483 0 656500 -1998.2484 -1998.2484 25.126024 106.95737 51.186336 -82.76563 -1998.2484 0 656600 -1998.2484 -1998.2484 -2.2503854 0.6054318 -3.4366161 -3.919972 -1998.2484 0 656700 -1998.2484 -1998.2484 -0.12707528 -0.10731284 -0.1856305 -0.088282496 -1998.2484 0 656800 -1998.2484 -1998.2484 -0.25920684 -0.19728011 -0.25035282 -0.32998758 -1998.2484 0 656900 -1998.2484 -1998.2484 -0.038723353 -0.024556941 -0.037272943 -0.054340175 -1998.2484 0 657000 -1998.2484 -1998.2484 0.049838795 0.10519563 -0.032939782 0.077260541 -1998.2484 0 657100 -1998.2484 -1998.2484 -1.2274729e-05 -2.5166661e-05 8.829808e-05 -9.9955606e-05 -1998.2484 0 657200 -1998.2484 -1998.2484 -2.9804456e-06 8.4993265e-05 -8.5445705e-05 -8.4888964e-06 -1998.2484 0 657300 -1998.2484 -1998.2484 2.0547282e-07 -2.1549641e-06 5.5394899e-06 -2.7681073e-06 -1998.2484 0 657400 -1998.2484 -1998.2484 -8.5093107e-08 -5.0739198e-08 -1.7457114e-07 -2.9968983e-08 -1998.2484 0 657406 -1998.2484 -1998.2484 2.5986205e-08 1.8991357e-08 2.8776862e-08 3.0190396e-08 -1998.2484 0 Loop time of 3.74751 on 1 procs for 1186 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 = -1998.11060737 -1998.24836277 -1998.24836277 Force two-norm initial, final = 19.3526 4.51297e-11 Force max component initial, final = 18.3653 2.17404e-11 Final line search alpha, max atom move = 1 2.17404e-11 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.867 | 2.867 | 2.867 | 0.0 | 76.50 Neigh | 0.40452 | 0.40452 | 0.40452 | 0.0 | 10.79 Comm | 0.13546 | 0.13546 | 0.13546 | 0.0 | 3.61 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0013461 | 0.0013461 | 0.0013461 | 0.0 | 0.04 Other | | 0.3389 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 210 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657406 -1999.4149 -1999.4149 -8242.0137 -205.52082 -232.24924 -24288.271 -1999.4149 0 657500 -1999.5403 -1999.5403 539.65543 -431.89876 1219.4164 831.44869 -1999.5403 0 657600 -1999.5409 -1999.5409 9.6312423 -134.0615 -318.3251 481.28034 -1999.5409 0 657700 -1999.541 -1999.541 0.12897308 15.018843 -5.642929 -8.9889949 -1999.541 0 657800 -1999.541 -1999.541 -4.7508426 4.2892822 -1.8398516 -16.701958 -1999.541 0 657900 -1999.541 -1999.541 -1.1414123 -2.0692247 -3.4726553 2.117643 -1999.541 0 658000 -1999.541 -1999.541 0.53570076 1.1971796 0.21414922 0.19577342 -1999.541 0 658100 -1999.541 -1999.541 -0.1570622 -0.79413328 0.61132963 -0.28838294 -1999.541 0 658200 -1999.541 -1999.541 -0.0051666298 -0.0089088821 -0.0038156158 -0.0027753915 -1999.541 0 658288 -1999.541 -1999.541 -1.488725e-05 -1.2302975e-05 -1.3009797e-05 -1.934898e-05 -1999.541 0 Loop time of 3.33203 on 1 procs for 882 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 = -1999.41494616 -1999.5409693 -1999.5409693 Force two-norm initial, final = 18.4363 2.09839e-08 Force max component initial, final = 17.4801 1.39265e-08 Final line search alpha, max atom move = 1 1.39265e-08 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2744 | 2.2744 | 2.2744 | 0.0 | 68.26 Neigh | 0.63075 | 0.63075 | 0.63075 | 0.0 | 18.93 Comm | 0.12754 | 0.12754 | 0.12754 | 0.0 | 3.83 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.03 Other | | 0.2982 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 280 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658288 -2000.5467 -2000.5467 -7042.5597 -1119.8983 467.06199 -20474.843 -2000.5467 0 658300 -2000.618 -2000.618 1087.3131 1669.46 319.13382 1273.3455 -2000.618 0 658400 -2000.6357 -2000.6357 348.75675 1132.9499 -36.918149 -49.761496 -2000.6357 0 658500 -2000.6359 -2000.6359 -44.51348 -5.0955046 -66.52448 -61.920456 -2000.6359 0 658600 -2000.636 -2000.636 -12.692246 -13.422037 -8.6903596 -15.96434 -2000.636 0 658700 -2000.636 -2000.636 -0.79046942 -0.69036817 -2.2949936 0.61395355 -2000.636 0 658800 -2000.636 -2000.636 -0.6286112 -0.99293153 0.04152183 -0.93442389 -2000.636 0 658900 -2000.636 -2000.636 -0.083665572 -0.1291981 -0.054487204 -0.067311412 -2000.636 0 658931 -2000.636 -2000.636 0.24988204 0.48698279 0.22837299 0.034290344 -2000.636 0 Loop time of 2.43787 on 1 procs for 643 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 = -2000.54668158 -2000.6359656 -2000.6359656 Force two-norm initial, final = 15.5745 0.000427044 Force max component initial, final = 14.7286 0.000350144 Final line search alpha, max atom move = 1 0.000350144 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7486 | 1.7486 | 1.7486 | 0.0 | 71.73 Neigh | 0.48167 | 0.48167 | 0.48167 | 0.0 | 19.76 Comm | 0.061754 | 0.061754 | 0.061754 | 0.0 | 2.53 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.03 Other | | 0.145 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 209 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 : 658931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658931 -2001.315 -2001.315 -4633.4706 -2038.0971 1443.7062 -13306.021 -2001.315 0 659000 -2001.3515 -2001.3515 -41.374573 29.316898 -279.7363 126.29568 -2001.3515 0 659100 -2001.3526 -2001.3526 17.49363 12.356377 13.841933 26.282581 -2001.3526 0 659200 -2001.3526 -2001.3526 -16.106521 16.101482 -55.581286 -8.8397601 -2001.3526 0 659300 -2001.3526 -2001.3526 1.7783465 -3.610723 3.941848 5.0039143 -2001.3526 0 659400 -2001.3526 -2001.3526 0.22733329 -1.1474359 3.0167835 -1.1873477 -2001.3526 0 659500 -2001.3526 -2001.3526 -0.58653383 -0.36725542 -0.95790317 -0.43444291 -2001.3526 0 659600 -2001.3526 -2001.3526 0.28838739 0.13447007 0.36298086 0.36771123 -2001.3526 0 659700 -2001.3526 -2001.3526 0.00079188095 0.00019838176 0.00064166324 0.0015355978 -2001.3526 0 659800 -2001.3526 -2001.3526 -3.4730445e-07 -8.2215917e-06 4.178373e-06 3.0013053e-06 -2001.3526 0 659900 -2001.3526 -2001.3526 5.8189166e-09 1.4734036e-08 1.1885644e-08 -9.1629303e-09 -2001.3526 0 659932 -2001.3526 -2001.3526 3.5820827e-09 1.0748052e-08 -1.3761067e-08 1.3759263e-08 -2001.3526 0 Loop time of 3.51585 on 1 procs for 1001 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 = -2001.31498733 -2001.35261824 -2001.35261824 Force two-norm initial, final = 10.2856 2.55683e-11 Force max component initial, final = 9.56799 9.8945e-12 Final line search alpha, max atom move = 1 9.8945e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6581 | 2.6581 | 2.6581 | 0.0 | 75.60 Neigh | 0.40799 | 0.40799 | 0.40799 | 0.0 | 11.60 Comm | 0.11116 | 0.11116 | 0.11116 | 0.0 | 3.16 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.03 Other | | 0.3372 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 206 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659932 -2001.559 -2001.559 -1482.0154 -2935.1818 2403.1435 -3914.0079 -2001.559 0 660000 -2001.5622 -2001.5622 13.838035 29.591803 5.6883992 6.2339034 -2001.5622 0 660100 -2001.5623 -2001.5623 -18.183009 8.2144122 -37.612108 -25.15133 -2001.5623 0 660200 -2001.5623 -2001.5623 0.38517518 1.1769344 -1.022389 1.0009801 -2001.5623 0 660300 -2001.5623 -2001.5623 0.20932654 0.085359505 0.54375434 -0.0011342255 -2001.5623 0 660375 -2001.5623 -2001.5623 0.020292615 0.034068697 -0.17622363 0.20303278 -2001.5623 0 Loop time of 1.5607 on 1 procs for 443 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 = -2001.55902936 -2001.56228944 -2001.56228944 Force two-norm initial, final = 4.03925 0.000195687 Force max component initial, final = 2.81378 0.000145962 Final line search alpha, max atom move = 1 0.000145962 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1247 | 1.1247 | 1.1247 | 0.0 | 72.07 Neigh | 0.19376 | 0.19376 | 0.19376 | 0.0 | 12.41 Comm | 0.053154 | 0.053154 | 0.053154 | 0.0 | 3.41 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.03 Other | | 0.1885 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 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 : 660375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660375 -2001.2577 -2001.2577 1936.6608 -3676.5608 3414.1987 6072.3445 -2001.2577 0 660400 -2001.2646 -2001.2646 -199.72687 -1033.6988 941.21888 -506.70065 -2001.2646 0 660500 -2001.2653 -2001.2653 57.749196 -30.549764 87.615741 116.18161 -2001.2653 0 660600 -2001.2653 -2001.2653 -1.1984544 -0.24412611 -2.677194 -0.67404322 -2001.2653 0 660700 -2001.2653 -2001.2653 0.97966372 1.2580031 1.2528637 0.42812437 -2001.2653 0 660800 -2001.2653 -2001.2653 0.11398104 0.14213192 0.1733489 0.026462289 -2001.2653 0 660900 -2001.2653 -2001.2653 0.025663631 0.057903508 0.019352593 -0.00026520828 -2001.2653 0 661000 -2001.2653 -2001.2653 0.0007362484 0.0010005008 0.00054669955 0.00066154482 -2001.2653 0 661100 -2001.2653 -2001.2653 -6.6927769e-06 -5.3405508e-06 -1.3750254e-05 -9.8752553e-07 -2001.2653 0 661200 -2001.2653 -2001.2653 -6.1098304e-07 -1.428049e-06 2.8234805e-07 -6.8724812e-07 -2001.2653 0 661300 -2001.2653 -2001.2653 -2.6230139e-08 3.0486683e-08 -8.3110308e-08 -2.6066792e-08 -2001.2653 0 661376 -2001.2653 -2001.2653 -1.0757598e-08 -3.3515385e-08 6.1796394e-09 -4.9370472e-09 -2001.2653 0 Loop time of 3.2425 on 1 procs for 1001 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 = -2001.25773335 -2001.26530281 -2001.26530281 Force two-norm initial, final = 5.86519 3.885e-11 Force max component initial, final = 4.36508 2.40984e-11 Final line search alpha, max atom move = 1 2.40984e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6148 | 2.6148 | 2.6148 | 0.0 | 80.64 Neigh | 0.21858 | 0.21858 | 0.21858 | 0.0 | 6.74 Comm | 0.14124 | 0.14124 | 0.14124 | 0.0 | 4.36 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.01 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.03 Other | | 0.2665 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 108 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 : 661376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661376 -2000.5474 -2000.5474 4753.3723 -3957.776 4056.9512 14160.942 -2000.5474 0 661400 -2000.5817 -2000.5817 800.85505 3491.5673 -178.13713 -910.86504 -2000.5817 0 661500 -2000.5852 -2000.5852 82.644411 -130.30384 299.2391 78.997978 -2000.5852 0 661600 -2000.5853 -2000.5853 -6.1202936 -8.2233526 22.214004 -32.351533 -2000.5853 0 661700 -2000.5853 -2000.5853 5.6277616 8.9953776 -6.3480067 14.235914 -2000.5853 0 661800 -2000.5853 -2000.5853 -0.33614158 -0.68086295 0.20376229 -0.53132409 -2000.5853 0 661900 -2000.5853 -2000.5853 -0.27976384 -0.55001132 0.12372377 -0.41300396 -2000.5853 0 661945 -2000.5853 -2000.5853 -0.039585891 -0.047261371 -0.047385197 -0.024111105 -2000.5853 0 Loop time of 2.11204 on 1 procs for 569 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 = -2000.54742869 -2000.58527523 -2000.58527523 Force two-norm initial, final = 11.527 6.16673e-05 Force max component initial, final = 10.1805 3.40696e-05 Final line search alpha, max atom move = 1 3.40696e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5056 | 1.5056 | 1.5056 | 0.0 | 71.29 Neigh | 0.37173 | 0.37173 | 0.37173 | 0.0 | 17.60 Comm | 0.090415 | 0.090415 | 0.090415 | 0.0 | 4.28 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.03 Other | | 0.1436 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 166 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661945 -1999.633 -1999.633 6600.5012 -3743.1461 4221.4582 19323.191 -1999.633 0 662000 -1999.6956 -1999.6956 -1051.8028 -173.60007 -1165.8086 -1815.9998 -1999.6956 0 662100 -1999.6985 -1999.6985 -26.610002 100.91354 -262.44914 81.705598 -1999.6985 0 662200 -1999.6986 -1999.6986 -17.338074 -147.57897 64.068298 31.496452 -1999.6986 0 662300 -1999.6986 -1999.6986 0.38434571 -0.73246721 2.3093756 -0.42387122 -1999.6986 0 662400 -1999.6986 -1999.6986 -0.58957147 -0.3755152 -0.14565564 -1.2475436 -1999.6986 0 662500 -1999.6986 -1999.6986 -0.017117572 0.21035919 0.06165765 -0.32336956 -1999.6986 0 662600 -1999.6986 -1999.6986 -0.18363814 -0.069535275 -0.18266128 -0.29871787 -1999.6986 0 662700 -1999.6986 -1999.6986 0.0079003545 0.042904878 4.581119e-05 -0.019249626 -1999.6986 0 662800 -1999.6986 -1999.6986 0.00020706446 0.00049655043 0.00011935436 5.2885957e-06 -1999.6986 0 662896 -1999.6986 -1999.6986 1.5310421e-05 -1.5270395e-06 2.3232543e-05 2.422576e-05 -1999.6986 0 Loop time of 3.17303 on 1 procs for 951 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 = -1999.63300658 -1999.69858917 -1999.69858917 Force two-norm initial, final = 15.2289 2.42116e-08 Force max component initial, final = 13.8949 1.7419e-08 Final line search alpha, max atom move = 1 1.7419e-08 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4328 | 2.4328 | 2.4328 | 0.0 | 76.67 Neigh | 0.36671 | 0.36671 | 0.36671 | 0.0 | 11.56 Comm | 0.11727 | 0.11727 | 0.11727 | 0.0 | 3.70 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.03 Other | | 0.255 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 166 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662896 -1998.68 -1998.68 7043.0631 -3546.0584 3977.9802 20697.268 -1998.68 0 662900 -1998.709 -1998.709 -20446.376 -30028.898 -30166.071 -1144.1593 -1998.709 0 663000 -1998.7543 -1998.7543 -152.30743 345.04499 -271.40488 -530.5624 -1998.7543 0 663100 -1998.7546 -1998.7546 -10.705153 -30.34049 -8.9316046 7.1566354 -1998.7546 0 663200 -1998.7546 -1998.7546 51.736223 37.184058 57.212573 60.812037 -1998.7546 0 663300 -1998.7546 -1998.7546 -0.58454757 -0.16066108 -0.079673217 -1.5133084 -1998.7546 0 663400 -1998.7546 -1998.7546 0.72584688 0.85380282 0.49087406 0.83286376 -1998.7546 0 663500 -1998.7546 -1998.7546 -0.095475623 -0.096747365 -0.12864106 -0.061038445 -1998.7546 0 663600 -1998.7546 -1998.7546 -0.013661294 -0.013299371 -0.010864231 -0.01682028 -1998.7546 0 663700 -1998.7546 -1998.7546 0.0026008901 0.0043281376 0.0010399168 0.0024346159 -1998.7546 0 663800 -1998.7546 -1998.7546 -7.3828792e-05 -0.00020307378 -8.8187373e-05 6.977478e-05 -1998.7546 0 663900 -1998.7546 -1998.7546 -1.4253938e-07 -2.4577209e-07 -1.5926856e-07 -2.2577485e-08 -1998.7546 0 663958 -1998.7546 -1998.7546 -7.1811975e-08 -3.6675538e-08 -4.5785059e-08 -1.3297533e-07 -1998.7546 0 Loop time of 3.6887 on 1 procs for 1062 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 = -1998.68003954 -1998.75462174 -1998.75462174 Force two-norm initial, final = 16.1896 1.08952e-10 Force max component initial, final = 14.8876 9.5644e-11 Final line search alpha, max atom move = 1 9.5644e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7377 | 2.7377 | 2.7377 | 0.0 | 74.22 Neigh | 0.45606 | 0.45606 | 0.45606 | 0.0 | 12.36 Comm | 0.15259 | 0.15259 | 0.15259 | 0.0 | 4.14 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.03 Other | | 0.3409 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 236 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663958 -1997.7907 -1997.7907 6813.8189 -3160.0412 3483.4589 20118.039 -1997.7907 0 664000 -1997.8561 -1997.8561 -63.005304 -1099.0466 717.44744 192.5833 -1997.8561 0 664100 -1997.8592 -1997.8592 -38.559728 284.71853 -137.99723 -262.40049 -1997.8592 0 664200 -1997.8592 -1997.8592 0.42545644 1.3277306 12.877845 -12.929207 -1997.8592 0 664300 -1997.8592 -1997.8592 -0.21559235 8.0136388 3.9581042 -12.61852 -1997.8592 0 664400 -1997.8592 -1997.8592 -0.36036347 -3.0370765 -0.46593171 2.4219178 -1997.8592 0 664500 -1997.8592 -1997.8592 0.019630364 0.022089928 0.0094069787 0.027394185 -1997.8592 0 664600 -1997.8592 -1997.8592 0.005131411 0.014430767 0.0031906939 -0.0022272273 -1997.8592 0 664700 -1997.8592 -1997.8592 3.1384965e-05 4.7047716e-05 1.5841723e-05 3.1265455e-05 -1997.8592 0 664786 -1997.8592 -1997.8592 -8.1096279e-08 5.2193261e-09 -6.6579139e-08 -1.8192902e-07 -1997.8592 0 Loop time of 2.87557 on 1 procs for 828 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 = -1997.79073223 -1997.85921943 -1997.85921943 Force two-norm initial, final = 15.6334 1.44563e-10 Force max component initial, final = 14.4759 1.30901e-10 Final line search alpha, max atom move = 1 1.30901e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1112 | 2.1112 | 2.1112 | 0.0 | 73.42 Neigh | 0.32439 | 0.32439 | 0.32439 | 0.0 | 11.28 Comm | 0.17281 | 0.17281 | 0.17281 | 0.0 | 6.01 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.03 Other | | 0.2661 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 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 : 664786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664786 -1997.0187 -1997.0187 5969.5815 -2637.7173 2929.8238 17616.638 -1997.0187 0 664800 -1997.0636 -1997.0636 -1083.2029 1188.6605 -7526.8697 3088.6004 -1997.0636 0 664900 -1997.0716 -1997.0716 120.50143 63.270656 179.70348 118.53015 -1997.0716 0 665000 -1997.0719 -1997.0719 -6.0206274 -5.7894672 -6.5313278 -5.741087 -1997.0719 0 665100 -1997.0719 -1997.0719 1.7336307 2.1910413 -1.9473056 4.9571564 -1997.0719 0 665200 -1997.0719 -1997.0719 -0.013027732 0.10899781 0.0011537546 -0.14923476 -1997.0719 0 665300 -1997.0719 -1997.0719 -0.011020416 -0.013767023 -0.011709065 -0.0075851584 -1997.0719 0 665400 -1997.0719 -1997.0719 0.00071939028 0.0011308027 -0.0021042092 0.0031315773 -1997.0719 0 665500 -1997.0719 -1997.0719 9.2181145e-06 9.2747057e-05 6.3657397e-05 -0.00012875011 -1997.0719 0 665598 -1997.0719 -1997.0719 -4.2022428e-10 -1.2325324e-09 -3.8186017e-09 3.7904612e-09 -1997.0719 0 Loop time of 2.43066 on 1 procs for 812 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.01869502 -1997.07190631 -1997.07190631 Force two-norm initial, final = 13.6684 1.89591e-11 Force max component initial, final = 12.6804 5.3374e-12 Final line search alpha, max atom move = 1 5.3374e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.667 | 1.667 | 1.667 | 0.0 | 68.58 Neigh | 0.33053 | 0.33053 | 0.33053 | 0.0 | 13.60 Comm | 0.11067 | 0.11067 | 0.11067 | 0.0 | 4.55 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.03 Other | | 0.3214 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 159 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665598 -1996.3895 -1996.3895 4923.2156 -2081.6367 2317.6875 14533.596 -1996.3895 0 665600 -1996.3922 -1996.3922 666.2463 3001.8071 1854.4805 -2857.5487 -1996.3922 0 665700 -1996.4255 -1996.4255 -274.87035 -475.45259 -303.23895 -45.919493 -1996.4255 0 665800 -1996.4258 -1996.4258 -18.486763 -17.536313 -25.252022 -12.671953 -1996.4258 0 665900 -1996.4258 -1996.4258 14.296242 10.107399 22.456749 10.324579 -1996.4258 0 666000 -1996.4258 -1996.4258 0.71566528 -1.2664545 -1.8335013 5.2469516 -1996.4258 0 666100 -1996.4258 -1996.4258 -0.16443231 -0.16991129 -0.09931703 -0.22406863 -1996.4258 0 666200 -1996.4258 -1996.4258 -0.0026667263 -0.0058556836 -0.014699296 0.012554801 -1996.4258 0 666300 -1996.4258 -1996.4258 -0.00097934769 -0.0011953617 -0.0016291169 -0.00011356447 -1996.4258 0 666400 -1996.4258 -1996.4258 3.9414539e-07 1.0323073e-06 3.0137848e-06 -2.863656e-06 -1996.4258 0 666455 -1996.4258 -1996.4258 1.7443239e-08 -3.958631e-08 -2.1939996e-10 9.2135426e-08 -1996.4258 0 Loop time of 2.66248 on 1 procs for 857 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 = -1996.38948584 -1996.42576311 -1996.42576311 Force two-norm initial, final = 11.2489 9.5879e-11 Force max component initial, final = 10.4644 6.63378e-11 Final line search alpha, max atom move = 1 6.63378e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0666 | 2.0666 | 2.0666 | 0.0 | 77.62 Neigh | 0.25385 | 0.25385 | 0.25385 | 0.0 | 9.53 Comm | 0.1018 | 0.1018 | 0.1018 | 0.0 | 3.82 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.03 Other | | 0.2391 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 148 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666455 -1995.9144 -1995.9144 3752.836 -1569.8467 1743.5489 11084.806 -1995.9144 0 666500 -1995.9344 -1995.9344 -107.70369 -258.76999 -595.96962 531.62855 -1995.9344 0 666600 -1995.9355 -1995.9355 -52.674389 -155.09724 -75.987495 73.061574 -1995.9355 0 666700 -1995.9355 -1995.9355 0.50121324 -5.2438176 9.9801565 -3.2326992 -1995.9355 0 666800 -1995.9355 -1995.9355 -8.0989248 -2.9084074 -1.9658212 -19.422546 -1995.9355 0 666900 -1995.9355 -1995.9355 -1.3131092 -0.64896768 -2.5279805 -0.76237952 -1995.9355 0 666940 -1995.9355 -1995.9355 -0.012706571 -0.11141708 0.12360106 -0.050303693 -1995.9355 0 Loop time of 1.08606 on 1 procs for 485 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 = -1995.91441358 -1995.93550302 -1995.93550302 Force two-norm initial, final = 8.56693 0.000249495 Force max component initial, final = 7.98331 8.9034e-05 Final line search alpha, max atom move = 1 8.9034e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73927 | 0.73927 | 0.73927 | 0.0 | 68.07 Neigh | 0.20477 | 0.20477 | 0.20477 | 0.0 | 18.85 Comm | 0.038163 | 0.038163 | 0.038163 | 0.0 | 3.51 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.05 Other | | 0.1031 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 144 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 : 666940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666940 -1995.5991 -1995.5991 2309.6342 -1216.4549 1052.6225 7092.735 -1995.5991 0 667000 -1995.6079 -1995.6079 -79.137614 35.124751 -28.519346 -244.01825 -1995.6079 0 667100 -1995.6084 -1995.6084 48.39742 64.05182 7.2920376 73.848401 -1995.6084 0 667200 -1995.6084 -1995.6084 7.8377838 18.538105 4.5167121 0.45853381 -1995.6084 0 667300 -1995.6084 -1995.6084 -0.2342885 -0.57177766 -0.18505553 0.053967702 -1995.6084 0 667400 -1995.6084 -1995.6084 0.0088044879 0.0092879474 0.022388319 -0.0052628027 -1995.6084 0 667500 -1995.6084 -1995.6084 0.024987604 0.074748214 -0.0076360697 0.0078506681 -1995.6084 0 667600 -1995.6084 -1995.6084 0.00016516781 0.00062936349 -0.0010029249 0.00086906478 -1995.6084 0 667700 -1995.6084 -1995.6084 -2.8960994e-07 -8.4408964e-06 1.7844187e-05 -1.027212e-05 -1995.6084 0 667800 -1995.6084 -1995.6084 -7.0526752e-08 -4.1589058e-08 -5.0226503e-08 -1.197647e-07 -1995.6084 0 667819 -1995.6084 -1995.6084 1.925257e-08 -2.9252511e-08 4.8567591e-08 3.8442631e-08 -1995.6084 0 Loop time of 2.77748 on 1 procs for 879 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.59909855 -1995.60837429 -1995.60837429 Force two-norm initial, final = 5.51335 5.59514e-11 Force max component initial, final = 5.10924 3.49898e-11 Final line search alpha, max atom move = 1 3.49898e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2334 | 2.2334 | 2.2334 | 0.0 | 80.41 Neigh | 0.17945 | 0.17945 | 0.17945 | 0.0 | 6.46 Comm | 0.063216 | 0.063216 | 0.063216 | 0.0 | 2.28 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.04 Other | | 0.3001 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 146 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667819 -1995.4449 -1995.4449 1134.4152 -508.67925 511.24064 3400.6843 -1995.4449 0 667900 -1995.4471 -1995.4471 -50.212899 -113.84602 -67.285457 30.49278 -1995.4471 0 668000 -1995.4471 -1995.4471 4.4433173 8.5124365 4.3732594 0.44425608 -1995.4471 0 668100 -1995.4471 -1995.4471 -0.056878751 -0.22679832 -0.029687137 0.085849198 -1995.4471 0 668200 -1995.4471 -1995.4471 0.0052795361 0.068293599 -0.029344768 -0.023110223 -1995.4471 0 668224 -1995.4471 -1995.4471 0.019071675 0.014908144 0.021262718 0.021044163 -1995.4471 0 Loop time of 1.56785 on 1 procs for 405 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 = -1995.44489351 -1995.44714789 -1995.44714789 Force two-norm initial, final = 2.64362 2.43107e-05 Force max component initial, final = 2.45 1.53195e-05 Final line search alpha, max atom move = 1 1.53195e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1408 | 1.1408 | 1.1408 | 0.0 | 72.76 Neigh | 0.23947 | 0.23947 | 0.23947 | 0.0 | 15.27 Comm | 0.042636 | 0.042636 | 0.042636 | 0.0 | 2.72 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.03 Other | | 0.1444 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668224 -1995.4508 -1995.4508 -17.467991 6.5844084 -7.0323332 -51.956048 -1995.4508 0 668300 -1995.4508 -1995.4508 0.65580814 1.646895 -1.8144435 2.1349729 -1995.4508 0 668400 -1995.4508 -1995.4508 0.63933368 1.0536199 0.40950823 0.45487295 -1995.4508 0 668470 -1995.4508 -1995.4508 0.1103826 0.26660961 -0.16584734 0.23038552 -1995.4508 0 Loop time of 0.773458 on 1 procs for 246 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 = -1995.45078319 -1995.45078356 -1995.45078356 Force two-norm initial, final = 0.0392787 0.000307172 Force max component initial, final = 0.0374338 0.000192089 Final line search alpha, max atom move = 1 0.000192089 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60724 | 0.60724 | 0.60724 | 0.0 | 78.51 Neigh | 0.0051138 | 0.0051138 | 0.0051138 | 0.0 | 0.66 Comm | 0.026056 | 0.026056 | 0.026056 | 0.0 | 3.37 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.03 Other | | 0.1347 | | | 17.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 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 : 668470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668470 -1995.6176 -1995.6176 -1163.25 524.50706 -530.63075 -3483.6262 -1995.6176 0 668500 -1995.6198 -1995.6198 -60.280819 -94.938353 -102.65224 16.748133 -1995.6198 0 668600 -1995.62 -1995.62 -16.81002 -102.3345 -38.45406 90.358498 -1995.62 0 668700 -1995.62 -1995.62 2.8119756 53.119246 -8.6259304 -36.057388 -1995.62 0 668800 -1995.62 -1995.62 0.73366425 -1.6201866 -0.11077488 3.9319542 -1995.62 0 668900 -1995.62 -1995.62 -0.34872066 -0.57321449 -0.37611242 -0.096835077 -1995.62 0 669000 -1995.62 -1995.62 -0.18293991 0.012821249 -0.083990797 -0.47765019 -1995.62 0 669100 -1995.62 -1995.62 -0.082225711 -0.18024285 -0.08736002 0.020925734 -1995.62 0 669200 -1995.62 -1995.62 -0.21417132 -0.24164914 -0.19480849 -0.20605633 -1995.62 0 669300 -1995.62 -1995.62 -4.1885592e-05 -0.00015054091 -0.00086468498 0.00088956912 -1995.62 0 669400 -1995.62 -1995.62 -3.3180602e-07 -6.3663919e-07 -1.6168477e-07 -1.970941e-07 -1995.62 0 669500 -1995.62 -1995.62 2.8675303e-08 9.5523619e-08 6.3852395e-09 -1.5882951e-08 -1995.62 0 Loop time of 3.60767 on 1 procs for 1030 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 = -1995.61763459 -1995.61998975 -1995.61998975 Force two-norm initial, final = 2.70185 1.07329e-10 Force max component initial, final = 2.50992 6.88185e-11 Final line search alpha, max atom move = 1 6.88185e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8632 | 2.8632 | 2.8632 | 0.0 | 79.36 Neigh | 0.27169 | 0.27169 | 0.27169 | 0.0 | 7.53 Comm | 0.1475 | 0.1475 | 0.1475 | 0.0 | 4.09 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.03 Other | | 0.3238 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 130 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669500 -1995.9448 -1995.9448 -2289.3179 1189.6916 -1048.3042 -7009.3411 -1995.9448 0 669600 -1995.9539 -1995.9539 -5.9961673 -6.2945681 -75.781812 64.087878 -1995.9539 0 669700 -1995.954 -1995.954 -5.5778704 -8.6737893 -4.726647 -3.3331749 -1995.954 0 669800 -1995.954 -1995.954 1.6912361 -1.9478027 -3.3925332 10.414044 -1995.954 0 669900 -1995.954 -1995.954 -0.93938577 -0.99745432 -0.97583267 -0.84487033 -1995.954 0 670000 -1995.954 -1995.954 -0.071943116 0.087418105 -0.96438955 0.6611421 -1995.954 0 670100 -1995.954 -1995.954 0.019950642 0.033096633 0.020681524 0.0060737685 -1995.954 0 670200 -1995.954 -1995.954 -0.0044717459 -0.0067888044 -0.0063061102 -0.00032032295 -1995.954 0 670300 -1995.954 -1995.954 -6.9487087e-07 -2.6618703e-06 3.0839202e-06 -2.5066625e-06 -1995.954 0 670400 -1995.954 -1995.954 -1.0928445e-07 -4.0389212e-07 1.402192e-07 -6.4180414e-08 -1995.954 0 670423 -1995.954 -1995.954 -2.4015574e-08 -1.4154778e-08 -2.666533e-08 -3.1226615e-08 -1995.954 0 Loop time of 3.28018 on 1 procs for 923 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 = -1995.94476771 -1995.95400563 -1995.95400563 Force two-norm initial, final = 5.43372 4.32155e-11 Force max component initial, final = 5.04981 2.24972e-11 Final line search alpha, max atom move = 1 2.24972e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4707 | 2.4707 | 2.4707 | 0.0 | 75.32 Neigh | 0.34247 | 0.34247 | 0.34247 | 0.0 | 10.44 Comm | 0.12 | 0.12 | 0.12 | 0.0 | 3.66 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.03 Other | | 0.3457 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 132 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670423 -1996.4302 -1996.4302 -3424.1849 1442.5221 -1505.98 -10209.097 -1996.4302 0 670500 -1996.4501 -1996.4501 -11.252059 -6.8088955 -245.11661 218.16933 -1996.4501 0 670600 -1996.4503 -1996.4503 -1.6474037 2.6594151 -10.859372 3.257746 -1996.4503 0 670700 -1996.4503 -1996.4503 -11.274371 19.099578 -19.080199 -33.842491 -1996.4503 0 670800 -1996.4503 -1996.4503 -2.3398269 -1.5777851 -3.3012171 -2.1404785 -1996.4503 0 670873 -1996.4503 -1996.4503 -0.025292529 -0.19982231 0.074575461 0.049369265 -1996.4503 0 Loop time of 1.16048 on 1 procs for 450 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 = -1996.43016647 -1996.45029677 -1996.45029677 Force two-norm initial, final = 7.88634 0.000335923 Force max component initial, final = 7.35406 0.000143907 Final line search alpha, max atom move = 1 0.000143907 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78615 | 0.78615 | 0.78615 | 0.0 | 67.74 Neigh | 0.24101 | 0.24101 | 0.24101 | 0.0 | 20.77 Comm | 0.038185 | 0.038185 | 0.038185 | 0.0 | 3.29 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.04 Other | | 0.09451 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 146 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 : 670873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670873 -1997.0687 -1997.0687 -4359.849 1985.677 -1932.5698 -13132.654 -1997.0687 0 670900 -1997.0995 -1997.0995 1604.8743 -730.64437 3691.042 1854.2254 -1997.0995 0 671000 -1997.1026 -1997.1026 141.79036 17.771916 179.66837 227.93081 -1997.1026 0 671100 -1997.1027 -1997.1027 -72.729756 -3.3611911 -117.49619 -97.331893 -1997.1027 0 671200 -1997.1027 -1997.1027 -24.306483 -60.15928 8.3060321 -21.0662 -1997.1027 0 671300 -1997.1027 -1997.1027 0.12947958 3.8863272 -0.39960028 -3.0982882 -1997.1027 0 671400 -1997.1027 -1997.1027 -0.012731082 1.0016006 0.25616981 -1.2959636 -1997.1027 0 671500 -1997.1027 -1997.1027 0.0057033491 0.0043992639 -0.0012277562 0.01393854 -1997.1027 0 671600 -1997.1027 -1997.1027 -0.00010743388 -0.0001439894 -0.00017564505 -2.6671809e-06 -1997.1027 0 671696 -1997.1027 -1997.1027 1.0199386e-07 9.2761022e-07 -1.3326642e-07 -4.8836223e-07 -1997.1027 0 Loop time of 1.81073 on 1 procs for 823 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 = -1997.06867981 -1997.10267427 -1997.10267427 Force two-norm initial, final = 10.16 8.31716e-10 Force max component initial, final = 9.45811 6.67859e-10 Final line search alpha, max atom move = 1 6.67859e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.384 | 1.384 | 1.384 | 0.0 | 76.43 Neigh | 0.21396 | 0.21396 | 0.21396 | 0.0 | 11.82 Comm | 0.06585 | 0.06585 | 0.06585 | 0.0 | 3.64 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.05 Other | | 0.1458 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 184 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671696 -1997.8459 -1997.8459 -5328.6601 2302.4325 -2569.5657 -15718.847 -1997.8459 0 671700 -1997.8748 -1997.8748 3004.9626 5664.1255 11453.209 -8102.447 -1997.8748 0 671800 -1997.895 -1997.895 593.53926 368.31537 291.04896 1121.2534 -1997.895 0 671900 -1997.8953 -1997.8953 -17.589697 -28.456882 12.329408 -36.641617 -1997.8953 0 672000 -1997.8953 -1997.8953 -2.777278 -3.472162 -1.2107853 -3.6488868 -1997.8953 0 672100 -1997.8953 -1997.8953 0.2211038 -0.40696863 -0.17064207 1.2409221 -1997.8953 0 672200 -1997.8953 -1997.8953 -0.052338382 -0.048149315 -0.040505078 -0.068360754 -1997.8953 0 672300 -1997.8953 -1997.8953 -0.0024136212 -0.0067195289 0.007974211 -0.0084955457 -1997.8953 0 672400 -1997.8953 -1997.8953 1.2949737e-05 0.00019199193 -6.2508256e-05 -9.0634464e-05 -1997.8953 0 672500 -1997.8953 -1997.8953 -1.3404759e-07 1.2150001e-06 -5.4378058e-07 -1.0733623e-06 -1997.8953 0 672554 -1997.8953 -1997.8953 -2.1605668e-07 -1.0240622e-07 -3.4007892e-07 -2.0568489e-07 -1997.8953 0 Loop time of 2.36551 on 1 procs for 858 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.84591152 -1997.89530131 -1997.89530131 Force two-norm initial, final = 12.179 2.97079e-10 Force max component initial, final = 11.3178 2.44797e-10 Final line search alpha, max atom move = 1 2.44797e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7996 | 1.7996 | 1.7996 | 0.0 | 76.07 Neigh | 0.28888 | 0.28888 | 0.28888 | 0.0 | 12.21 Comm | 0.074944 | 0.074944 | 0.074944 | 0.0 | 3.17 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.0038526 | 0.0038526 | 0.0038526 | 0.0 | 0.16 Other | | 0.198 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 156 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672554 -1998.7324 -1998.7324 -5941.815 2727.8509 -3025.3058 -17527.99 -1998.7324 0 672600 -1998.7924 -1998.7924 736.71851 3052.5963 -591.64431 -250.79645 -1998.7924 0 672700 -1998.7952 -1998.7952 42.562243 4.9154839 74.89015 47.881094 -1998.7952 0 672800 -1998.7952 -1998.7952 -10.604276 -3.2880434 -19.163672 -9.3611138 -1998.7952 0 672900 -1998.7952 -1998.7952 -5.0253292 -12.875695 -1.2229827 -0.9773101 -1998.7952 0 673000 -1998.7952 -1998.7952 0.52768844 1.9266324 -0.053081919 -0.29048518 -1998.7952 0 673100 -1998.7952 -1998.7952 -0.05106387 1.4219959 1.5061109 -3.0812985 -1998.7952 0 673200 -1998.7952 -1998.7952 -0.67181409 -1.7504904 -0.040875668 -0.22407619 -1998.7952 0 673300 -1998.7952 -1998.7952 -0.39133231 0.072370734 -0.52279978 -0.7235679 -1998.7952 0 673400 -1998.7952 -1998.7952 0.18576209 0.1473282 0.15303234 0.25692571 -1998.7952 0 673500 -1998.7952 -1998.7952 0.00071301844 -0.00025472635 0.002168619 0.00022516271 -1998.7952 0 673600 -1998.7952 -1998.7952 0.00044759586 0.0003236055 0.00079266777 0.00022651432 -1998.7952 0 673700 -1998.7952 -1998.7952 2.3648734e-07 -1.3528808e-07 1.0946164e-06 -2.4986626e-07 -1998.7952 0 673745 -1998.7952 -1998.7952 -1.706199e-08 1.6056682e-07 1.6413428e-08 -2.2816622e-07 -1998.7952 0 Loop time of 3.11124 on 1 procs for 1191 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.732382 -1998.79522622 -1998.79522622 Force two-norm initial, final = 13.6183 2.24873e-10 Force max component initial, final = 12.6165 1.6424e-10 Final line search alpha, max atom move = 1 1.6424e-10 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3914 | 2.3914 | 2.3914 | 0.0 | 76.86 Neigh | 0.27608 | 0.27608 | 0.27608 | 0.0 | 8.87 Comm | 0.1076 | 0.1076 | 0.1076 | 0.0 | 3.46 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.01 Modify | 0.013622 | 0.013622 | 0.013622 | 0.0 | 0.44 Other | | 0.3223 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 200 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673745 -1999.6737 -1999.6737 -6135.8479 3053.7756 -3411.6958 -18049.624 -1999.6737 0 673800 -1999.7385 -1999.7385 1043.4511 2386.2467 877.46777 -133.36125 -1999.7385 0 673900 -1999.7412 -1999.7412 43.899025 78.611671 41.297073 11.788331 -1999.7412 0 674000 -1999.7414 -1999.7414 49.961329 65.734453 59.966014 24.183519 -1999.7414 0 674100 -1999.7414 -1999.7414 0.57860487 -1.9212478 3.5264474 0.13061494 -1999.7414 0 674200 -1999.7414 -1999.7414 0.10641664 -0.10297598 0.32967201 0.092553885 -1999.7414 0 674300 -1999.7414 -1999.7414 -0.10991449 -0.18284896 -0.10429482 -0.042599685 -1999.7414 0 674400 -1999.7414 -1999.7414 -0.02612254 -0.028246621 -0.024400064 -0.025720935 -1999.7414 0 674500 -1999.7414 -1999.7414 -0.0011981966 0.0019721674 -0.0087302578 0.0031635007 -1999.7414 0 674600 -1999.7414 -1999.7414 -1.8298886e-05 -2.6859343e-05 -9.1406856e-06 -1.889663e-05 -1999.7414 0 674690 -1999.7414 -1999.7414 -1.6823248e-06 1.922034e-06 -3.1649273e-06 -3.804081e-06 -1999.7414 0 Loop time of 2.64245 on 1 procs for 945 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.67365554 -1999.74137614 -1999.74137614 Force two-norm initial, final = 14.0976 3.85312e-09 Force max component initial, final = 12.9875 2.73737e-09 Final line search alpha, max atom move = 1 2.73737e-09 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.994 | 1.994 | 1.994 | 0.0 | 75.46 Neigh | 0.31624 | 0.31624 | 0.31624 | 0.0 | 11.97 Comm | 0.096479 | 0.096479 | 0.096479 | 0.0 | 3.65 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.04 Other | | 0.2344 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 224 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674690 -2000.5673 -2000.5673 -5699.7649 3299.482 -3648.9894 -16749.787 -2000.5673 0 674700 -2000.6144 -2000.6144 641.07981 9252.0314 -3555.753 -3773.039 -2000.6144 0 674800 -2000.6265 -2000.6265 -656.8394 -792.55549 -1253.7087 75.74593 -2000.6265 0 674900 -2000.6267 -2000.6267 0.59069979 -9.0687714 7.1595579 3.6813128 -2000.6267 0 675000 -2000.6267 -2000.6267 2.0275748 16.636899 5.9813997 -16.535574 -2000.6267 0 675100 -2000.6267 -2000.6267 3.4038762 1.1239726 2.677029 6.4106271 -2000.6267 0 675200 -2000.6267 -2000.6267 -0.86367419 1.1055607 -0.95742722 -2.7391561 -2000.6267 0 675300 -2000.6267 -2000.6267 -0.0023931831 -0.6288469 0.65080468 -0.029137333 -2000.6267 0 675400 -2000.6267 -2000.6267 -0.72503136 -0.54967346 -0.70297071 -0.92244992 -2000.6267 0 675500 -2000.6267 -2000.6267 0.010390942 -0.0091101686 0.035944177 0.0043388172 -2000.6267 0 675600 -2000.6267 -2000.6267 0.00018523027 0.00055421824 -0.0012596629 0.0012611355 -2000.6267 0 675676 -2000.6267 -2000.6267 3.8470947e-06 8.8407005e-06 5.9563493e-06 -3.2557656e-06 -2000.6267 0 Loop time of 2.31574 on 1 procs for 986 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 = -2000.5672974 -2000.62672277 -2000.62672277 Force two-norm initial, final = 13.2122 1.5405e-08 Force max component initial, final = 12.0481 6.35602e-09 Final line search alpha, max atom move = 1 6.35602e-09 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7369 | 1.7369 | 1.7369 | 0.0 | 75.00 Neigh | 0.24599 | 0.24599 | 0.24599 | 0.0 | 10.62 Comm | 0.09908 | 0.09908 | 0.09908 | 0.0 | 4.28 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.05 Other | | 0.2324 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 204 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675676 -2001.2647 -2001.2647 -4361.0207 3381.4849 -3648.019 -12816.528 -2001.2647 0 675700 -2001.2963 -2001.2963 -1527.1418 -1321.6554 -3110.4319 -149.33822 -2001.2963 0 675800 -2001.2994 -2001.2994 -33.999783 -76.941997 -1.1476395 -23.909713 -2001.2994 0 675900 -2001.2994 -2001.2994 1.3731545 -21.700089 24.274004 1.5455486 -2001.2994 0 676000 -2001.2994 -2001.2994 -3.1347403 -20.394812 24.784382 -13.793791 -2001.2994 0 676100 -2001.2994 -2001.2994 4.8160635 -0.40418969 7.296973 7.5554071 -2001.2994 0 676200 -2001.2994 -2001.2994 -0.06338973 -0.038275312 -0.29072919 0.13883531 -2001.2994 0 676300 -2001.2994 -2001.2994 -0.33163045 0.096260785 -0.44195717 -0.64919498 -2001.2994 0 676400 -2001.2994 -2001.2994 0.012762512 0.05139333 0.00087151479 -0.013977307 -2001.2994 0 676500 -2001.2994 -2001.2994 -0.019639934 -0.090545372 0.11863762 -0.087012056 -2001.2994 0 676600 -2001.2994 -2001.2994 -0.0017895835 0.0014945553 -0.0041663672 -0.0026969386 -2001.2994 0 676700 -2001.2994 -2001.2994 -0.0018317963 -0.002176885 -0.0023424275 -0.00097607631 -2001.2994 0 676800 -2001.2994 -2001.2994 -7.8705108e-08 6.2132599e-07 -1.2708641e-06 4.1342283e-07 -2001.2994 0 676875 -2001.2994 -2001.2994 -6.109961e-08 -1.1141234e-07 2.7263674e-08 -9.9150167e-08 -2001.2994 0 Loop time of 3.91663 on 1 procs for 1199 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 = -2001.26465786 -2001.29938594 -2001.29938594 Force two-norm initial, final = 10.3826 1.39788e-10 Force max component initial, final = 9.21601 8.0081e-11 Final line search alpha, max atom move = 1 8.0081e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0527 | 3.0527 | 3.0527 | 0.0 | 77.94 Neigh | 0.321 | 0.321 | 0.321 | 0.0 | 8.20 Comm | 0.087399 | 0.087399 | 0.087399 | 0.0 | 2.23 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.01 Modify | 0.0013297 | 0.0013297 | 0.0013297 | 0.0 | 0.03 Other | | 0.4539 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 166 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676875 -2001.5775 -2001.5775 -1841.1967 3372.1762 -3247.326 -5648.4404 -2001.5775 0 676900 -2001.5838 -2001.5838 -175.49376 -133.64402 -682.73479 289.89753 -2001.5838 0 677000 -2001.5844 -2001.5844 -32.586465 -57.484746 -15.085433 -25.189214 -2001.5844 0 677100 -2001.5844 -2001.5844 11.052012 23.21435 3.264742 6.6769434 -2001.5844 0 677200 -2001.5844 -2001.5844 6.8438603 11.665894 7.0273999 1.8382875 -2001.5844 0 677300 -2001.5844 -2001.5844 0.17938777 0.36519044 0.2299006 -0.056927723 -2001.5844 0 677400 -2001.5844 -2001.5844 0.01466001 0.010049709 0.020411564 0.013518756 -2001.5844 0 677500 -2001.5844 -2001.5844 0.00084974257 0.00069865587 0.00098968658 0.00086088525 -2001.5844 0 677600 -2001.5844 -2001.5844 -0.00021887566 -0.00027016603 0.0001623015 -0.00054876245 -2001.5844 0 677674 -2001.5844 -2001.5844 -1.232626e-07 -1.1986427e-07 -1.3573409e-07 -1.1418943e-07 -2001.5844 0 Loop time of 2.67481 on 1 procs for 799 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 = -2001.57753602 -2001.58442303 -2001.58442303 Force two-norm initial, final = 5.45938 1.94224e-10 Force max component initial, final = 4.06071 9.75826e-11 Final line search alpha, max atom move = 1 9.75826e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0375 | 2.0375 | 2.0375 | 0.0 | 76.17 Neigh | 0.30661 | 0.30661 | 0.30661 | 0.0 | 11.46 Comm | 0.067319 | 0.067319 | 0.067319 | 0.0 | 2.52 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.03 Other | | 0.2624 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 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 : 677674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677674 -2001.3555 -2001.3555 1572.506 2998.4453 -2547.8465 4266.919 -2001.3555 0 677700 -2001.3588 -2001.3588 -492.13141 -175.58304 -267.60786 -1033.2033 -2001.3588 0 677800 -2001.3592 -2001.3592 -13.600208 -105.57709 38.40015 26.376317 -2001.3592 0 677900 -2001.3592 -2001.3592 2.660438 6.8268646 2.8186391 -1.6641897 -2001.3592 0 678000 -2001.3592 -2001.3592 0.036113629 0.20168111 -0.58702607 0.49368585 -2001.3592 0 678100 -2001.3592 -2001.3592 0.023956746 -0.066615397 -0.13024011 0.26872575 -2001.3592 0 678196 -2001.3592 -2001.3592 -6.3605973e-05 -0.0001076026 -4.7797574e-05 -3.5417749e-05 -2001.3592 0 Loop time of 1.72399 on 1 procs for 522 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 = -2001.35550085 -2001.35920416 -2001.35920416 Force two-norm initial, final = 4.30729 2.98475e-07 Force max component initial, final = 3.06724 7.73495e-08 Final line search alpha, max atom move = 1 7.73495e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3333 | 1.3333 | 1.3333 | 0.0 | 77.34 Neigh | 0.17729 | 0.17729 | 0.17729 | 0.0 | 10.28 Comm | 0.078079 | 0.078079 | 0.078079 | 0.0 | 4.53 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.01646 | 0.01646 | 0.01646 | 0.0 | 0.95 Other | | 0.1187 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678196 -2000.5864 -2000.5864 5360.0504 2387.9267 -1463.4845 15155.709 -2000.5864 0 678200 -2000.602 -2000.602 -13769.882 -21150.496 -21835.059 1675.9088 -2000.602 0 678300 -2000.6276 -2000.6276 -101.10897 -41.344317 -88.82444 -173.15815 -2000.6276 0 678400 -2000.6285 -2000.6285 -7.4933064 -52.613375 26.890745 3.2427113 -2000.6285 0 678500 -2000.6285 -2000.6285 8.6156638 0.27292852 12.495843 13.078219 -2000.6285 0 678600 -2000.6285 -2000.6285 -2.9407178 -0.22076672 -6.1983835 -2.4030032 -2000.6285 0 678700 -2000.6285 -2000.6285 -2.955096 -1.863902 -4.9855344 -2.0158515 -2000.6285 0 678800 -2000.6285 -2000.6285 -0.16720959 0.1029122 -0.46855644 -0.13598452 -2000.6285 0 678900 -2000.6285 -2000.6285 0.0024322211 -0.08619979 0.21321211 -0.11971566 -2000.6285 0 679000 -2000.6285 -2000.6285 2.2497198e-07 4.9906215e-05 4.5845291e-05 -9.507659e-05 -2000.6285 0 679100 -2000.6285 -2000.6285 1.9522488e-08 3.7939658e-08 -6.9046351e-08 8.9674157e-08 -2000.6285 0 679166 -2000.6285 -2000.6285 4.982224e-08 7.6114688e-08 1.733129e-08 5.6020744e-08 -2000.6285 0 Loop time of 3.31666 on 1 procs for 970 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 = -2000.58642174 -2000.62850671 -2000.62850671 Force two-norm initial, final = 11.7002 8.35287e-11 Force max component initial, final = 10.8954 5.47334e-11 Final line search alpha, max atom move = 1 5.47334e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3879 | 2.3879 | 2.3879 | 0.0 | 72.00 Neigh | 0.44411 | 0.44411 | 0.44411 | 0.0 | 13.39 Comm | 0.16378 | 0.16378 | 0.16378 | 0.0 | 4.94 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.03 Other | | 0.3196 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 200 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 : 679166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679166 -1999.4216 -1999.4216 8294.8581 1378.0199 -494.21362 24000.768 -1999.4216 0 679200 -1999.5171 -1999.5171 -1023.2862 -357.80533 -1064.7857 -1647.2676 -1999.5171 0 679300 -1999.5224 -1999.5224 -131.60821 -226.71901 -25.871956 -142.23367 -1999.5224 0 679400 -1999.5225 -1999.5225 -5.0466875 -3.4450462 -4.5482455 -7.146771 -1999.5225 0 679500 -1999.5225 -1999.5225 -8.8820731 -1.9200819 -14.556892 -10.169245 -1999.5225 0 679600 -1999.5225 -1999.5225 0.34343519 1.5517986 -0.0953923 -0.42610068 -1999.5225 0 679700 -1999.5225 -1999.5225 0.016260914 0.0070850084 -0.0051546206 0.046852355 -1999.5225 0 679800 -1999.5225 -1999.5225 0.00017551038 0.00094417104 0.0001414486 -0.00055908848 -1999.5225 0 679900 -1999.5225 -1999.5225 -5.1686387e-07 -9.1748981e-06 -3.5939789e-06 1.1218285e-05 -1999.5225 0 680000 -1999.5225 -1999.5225 5.1031202e-07 8.1020704e-07 4.5100437e-07 2.6972464e-07 -1999.5225 0 680082 -1999.5225 -1999.5225 -1.6793191e-08 7.4646082e-10 2.7600453e-09 -5.3886079e-08 -1999.5225 0 Loop time of 3.09997 on 1 procs for 916 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 = -1999.42157558 -1999.52252288 -1999.52252288 Force two-norm initial, final = 18.2827 5.19111e-11 Force max component initial, final = 17.2584 3.8745e-11 Final line search alpha, max atom move = 1 3.8745e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2739 | 2.2739 | 2.2739 | 0.0 | 73.35 Neigh | 0.41114 | 0.41114 | 0.41114 | 0.0 | 13.26 Comm | 0.16251 | 0.16251 | 0.16251 | 0.0 | 5.24 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.03 Other | | 0.2512 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 186 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680082 -1998.0787 -1998.0787 9921.9369 150.88663 308.0075 29306.917 -1998.0787 0 680100 -1998.2061 -1998.2061 -5695.5369 -4853.2484 -5323.9395 -6909.4227 -1998.2061 0 680200 -1998.223 -1998.223 8.9845177 -94.409899 -22.305464 143.66892 -1998.223 0 680300 -1998.2231 -1998.2231 -4.671258 -1.2958888 -6.1317982 -6.5860869 -1998.2231 0 680400 -1998.2232 -1998.2232 -2.6514416 -18.376176 18.272558 -7.8507064 -1998.2232 0 680500 -1998.2232 -1998.2232 -19.857647 -74.145433 -9.1735137 23.746006 -1998.2232 0 680600 -1998.2232 -1998.2232 -0.55511626 2.972183 -4.2863559 -0.35117581 -1998.2232 0 680700 -1998.2232 -1998.2232 -0.4096201 -0.72432061 -0.40025509 -0.10428459 -1998.2232 0 680800 -1998.2232 -1998.2232 0.0012506609 0.00015168298 0.001286806 0.0023134935 -1998.2232 0 680900 -1998.2232 -1998.2232 5.103819e-06 -3.5753016e-06 -2.7178245e-05 4.6065003e-05 -1998.2232 0 680973 -1998.2232 -1998.2232 -2.1512632e-07 1.0339796e-07 -4.2093335e-07 -3.2784356e-07 -1998.2232 0 Loop time of 3.10848 on 1 procs for 891 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 = -1998.07872268 -1998.22315831 -1998.22315831 Force two-norm initial, final = 22.2771 4.80927e-10 Force max component initial, final = 21.0822 3.02931e-10 Final line search alpha, max atom move = 1 3.02931e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1415 | 2.1415 | 2.1415 | 0.0 | 68.89 Neigh | 0.47724 | 0.47724 | 0.47724 | 0.0 | 15.35 Comm | 0.12054 | 0.12054 | 0.12054 | 0.0 | 3.88 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.03 Other | | 0.368 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 214 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680973 -1996.7278 -1996.7278 10519.31 -516.76308 724.30542 31350.387 -1996.7278 0 681000 -1996.8763 -1996.8763 331.66146 1206.2233 -338.7392 127.50022 -1996.8763 0 681100 -1996.8865 -1996.8865 -225.24324 -290.19933 -301.97214 -83.558244 -1996.8865 0 681200 -1996.887 -1996.887 -25.658652 -4.622602 -8.3390905 -64.014262 -1996.887 0 681300 -1996.887 -1996.887 1.9335894 13.870977 -18.599864 10.529656 -1996.887 0 681400 -1996.887 -1996.887 -9.1542866 -12.298375 -10.333055 -4.83143 -1996.887 0 681500 -1996.887 -1996.887 -0.36817997 -0.40806704 0.34346719 -1.03994 -1996.887 0 681600 -1996.887 -1996.887 -0.095522786 -0.64294748 0.30713892 0.049240203 -1996.887 0 681700 -1996.887 -1996.887 -0.0166673 0.208713 -0.052866664 -0.20584824 -1996.887 0 681800 -1996.887 -1996.887 -0.018832039 0.068099764 0.00030945747 -0.12490534 -1996.887 0 681900 -1996.887 -1996.887 -0.015920461 -0.078132693 0.01958981 0.0107815 -1996.887 0 682000 -1996.887 -1996.887 -0.0046603393 0.017806303 -0.022362342 -0.0094249783 -1996.887 0 682100 -1996.887 -1996.887 -0.00013649547 -7.4470267e-05 -0.00028104651 -5.3969615e-05 -1996.887 0 682200 -1996.887 -1996.887 -1.4969669e-07 -1.0101428e-06 3.9574174e-07 1.6531097e-07 -1996.887 0 682300 -1996.887 -1996.887 -1.4689867e-07 -2.1316947e-07 -1.6289074e-07 -6.4635794e-08 -1996.887 0 682343 -1996.887 -1996.887 2.5825432e-08 5.2229693e-08 2.4408015e-08 8.3858843e-10 -1996.887 0 Loop time of 4.54203 on 1 procs for 1370 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 = -1996.72779549 -1996.88698376 -1996.88698376 Force two-norm initial, final = 23.8014 5.03783e-11 Force max component initial, final = 22.5629 3.76136e-11 Final line search alpha, max atom move = 1 3.76136e-11 Iterations, force evaluations = 1370 2740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5703 | 3.5703 | 3.5703 | 0.0 | 78.60 Neigh | 0.42006 | 0.42006 | 0.42006 | 0.0 | 9.25 Comm | 0.12428 | 0.12428 | 0.12428 | 0.0 | 2.74 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.01 Modify | 0.0014656 | 0.0014656 | 0.0014656 | 0.0 | 0.03 Other | | 0.4256 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 204 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682343 -1995.4676 -1995.4676 10033.798 -1241.9817 902.54666 30440.83 -1995.4676 0 682400 -1995.613 -1995.613 -855.65262 484.90227 -822.56361 -2229.2965 -1995.613 0 682500 -1995.6158 -1995.6158 34.08549 83.44902 96.573831 -77.766381 -1995.6158 0 682600 -1995.6159 -1995.6159 5.6584017 2.6731152 20.467381 -6.1652906 -1995.6159 0 682700 -1995.6159 -1995.6159 -6.3383034 -5.0418872 -9.0384107 -4.9346123 -1995.6159 0 682800 -1995.6159 -1995.6159 -0.15183331 -0.26339019 -0.33224699 0.14013726 -1995.6159 0 682900 -1995.6159 -1995.6159 0.016409141 -0.12004325 0.056185347 0.11308533 -1995.6159 0 683000 -1995.6159 -1995.6159 0.0039262373 0.046989231 -0.025975219 -0.0092353003 -1995.6159 0 683100 -1995.6159 -1995.6159 -0.00022819861 -0.0002668006 -0.00026556164 -0.00015223359 -1995.6159 0 683195 -1995.6159 -1995.6159 8.7037066e-07 8.5344876e-07 1.290652e-06 4.6701121e-07 -1995.6159 0 Loop time of 3.02028 on 1 procs for 852 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 = -1995.46760037 -1995.61587312 -1995.61587312 Force two-norm initial, final = 23.1134 1.17213e-09 Force max component initial, final = 21.9196 9.29782e-10 Final line search alpha, max atom move = 1 9.29782e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0209 | 2.0209 | 2.0209 | 0.0 | 66.91 Neigh | 0.57844 | 0.57844 | 0.57844 | 0.0 | 19.15 Comm | 0.15249 | 0.15249 | 0.15249 | 0.0 | 5.05 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.03 Other | | 0.2673 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 238 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683195 -1995.1946 -1995.1946 3027.9544 710.66477 -886.10484 9259.3033 -1995.1946 0 683200 -1995.2039 -1995.2039 -5837.3099 -4312.6076 -5783.392 -7415.9301 -1995.2039 0 683300 -1995.2094 -1995.2094 -164.14401 23.184603 -190.45945 -325.15719 -1995.2094 0 683400 -1995.2095 -1995.2095 15.034434 1.9945889 28.238581 14.870133 -1995.2095 0 683500 -1995.2095 -1995.2095 -0.32897173 -0.47226219 -0.75267636 0.23802337 -1995.2095 0 683600 -1995.2095 -1995.2095 -0.035755473 0.011753658 -0.18099019 0.061970113 -1995.2095 0 683700 -1995.2095 -1995.2095 -0.0013942775 -0.0065206469 -0.0013301367 0.003667951 -1995.2095 0 683800 -1995.2095 -1995.2095 -7.7854475e-05 -8.2699381e-05 -3.8656039e-06 -0.00014699844 -1995.2095 0 683865 -1995.2095 -1995.2095 -1.3249499e-06 -2.48612e-06 -5.2873557e-07 -9.5999414e-07 -1995.2095 0 Loop time of 2.33721 on 1 procs for 670 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 = -1995.19463893 -1995.20949076 -1995.20949076 Force two-norm initial, final = 7.06456 2.06094e-09 Force max component initial, final = 6.67078 1.79139e-09 Final line search alpha, max atom move = 1 1.79139e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6198 | 1.6198 | 1.6198 | 0.0 | 69.31 Neigh | 0.30967 | 0.30967 | 0.30967 | 0.0 | 13.25 Comm | 0.061773 | 0.061773 | 0.061773 | 0.0 | 2.64 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.012987 | 0.012987 | 0.012987 | 0.0 | 0.56 Other | | 0.3328 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 126 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683865 -1993.9309 -1993.9309 9439.7108 -1314.746 730.68545 28903.193 -1993.9309 0 683900 -1994.0532 -1994.0532 -75.077955 207.51957 -61.708153 -371.04528 -1994.0532 0 684000 -1994.0594 -1994.0594 10.55079 60.539838 -32.443962 3.5564929 -1994.0594 0 684100 -1994.0594 -1994.0594 -23.921462 1.923859 -28.26126 -45.426986 -1994.0594 0 684200 -1994.0594 -1994.0594 -1.1265466 -10.224615 -3.3869728 10.231948 -1994.0594 0 684300 -1994.0594 -1994.0594 -1.1154769 -1.5586853 -0.36009167 -1.4276537 -1994.0594 0 684400 -1994.0594 -1994.0594 0.12076311 0.10076709 0.13241672 0.12910553 -1994.0594 0 684462 -1994.0594 -1994.0594 -0.00016706427 -0.00076045725 0.0021605826 -0.0019013181 -1994.0594 0 Loop time of 2.15024 on 1 procs for 597 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 = -1993.93088942 -1994.05944843 -1994.05944843 Force two-norm initial, final = 21.8872 6.729e-06 Force max component initial, final = 20.8265 1.55753e-06 Final line search alpha, max atom move = 1 1.55753e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5672 | 1.5672 | 1.5672 | 0.0 | 72.88 Neigh | 0.29562 | 0.29562 | 0.29562 | 0.0 | 13.75 Comm | 0.056111 | 0.056111 | 0.056111 | 0.0 | 2.61 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.03 Other | | 0.2305 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 157 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 : 684462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684462 -1992.973 -1992.973 7939.8338 -1600.1184 706.81502 24712.805 -1992.973 0 684500 -1993.0643 -1993.0643 -1774.9612 -2051.9079 -299.51435 -2973.4615 -1993.0643 0 684600 -1993.07 -1993.07 -55.684393 0.38260801 -39.587922 -127.84786 -1993.07 0 684700 -1993.07 -1993.07 -21.286821 -45.657295 36.672774 -54.875941 -1993.07 0 684800 -1993.07 -1993.07 26.670776 39.959433 16.81259 23.240305 -1993.07 0 684900 -1993.07 -1993.07 -1.917159 0.52359498 -2.3314339 -3.943638 -1993.07 0 685000 -1993.07 -1993.07 -0.32328635 -0.22278304 -0.40672473 -0.3403513 -1993.07 0 685100 -1993.07 -1993.07 -0.51449466 -0.15907218 -1.0604965 -0.32391528 -1993.07 0 685200 -1993.07 -1993.07 0.042561803 0.033864253 0.035008318 0.058812838 -1993.07 0 685300 -1993.07 -1993.07 0.0071370591 0.0022038856 0.014425701 0.0047815902 -1993.07 0 685400 -1993.07 -1993.07 0.00033461315 9.8000421e-05 0.00035478255 0.00055105646 -1993.07 0 685500 -1993.07 -1993.07 2.1848514e-06 1.7842992e-06 6.5696016e-06 -1.7993466e-06 -1993.07 0 685594 -1993.07 -1993.07 -4.9370584e-07 -3.2847322e-07 -8.4543792e-07 -3.0720639e-07 -1993.07 0 Loop time of 3.86651 on 1 procs for 1132 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 = -1992.97304567 -1993.0700232 -1993.0700232 Force two-norm initial, final = 18.7517 7.02778e-10 Force max component initial, final = 17.8161 6.09735e-10 Final line search alpha, max atom move = 1 6.09735e-10 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9351 | 2.9351 | 2.9351 | 0.0 | 75.91 Neigh | 0.44734 | 0.44734 | 0.44734 | 0.0 | 11.57 Comm | 0.12289 | 0.12289 | 0.12289 | 0.0 | 3.18 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.03 Other | | 0.3597 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 206 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685594 -1992.1751 -1992.1751 6555.1069 -1627.983 527.9824 20765.321 -1992.1751 0 685600 -1992.221 -1992.221 -602.15378 -530.72533 567.37874 -1843.1147 -1992.221 0 685700 -1992.2439 -1992.2439 -431.68466 -323.35536 -362.03388 -609.66474 -1992.2439 0 685800 -1992.2441 -1992.2441 13.892839 38.112068 37.619413 -34.052964 -1992.2441 0 685900 -1992.2441 -1992.2441 4.7832939 11.120583 3.2949322 -0.065633339 -1992.2441 0 686000 -1992.2442 -1992.2442 6.0469389 8.8727405 -8.3482739 17.61635 -1992.2442 0 686100 -1992.2442 -1992.2442 -0.76152603 -0.79840921 -0.3066104 -1.1795585 -1992.2442 0 686200 -1992.2442 -1992.2442 0.086464677 0.041753558 0.059559617 0.15808086 -1992.2442 0 686300 -1992.2442 -1992.2442 -0.23020285 0.10033912 -0.053236624 -0.73771105 -1992.2442 0 686326 -1992.2442 -1992.2442 -0.043786276 0.13689015 0.1607448 -0.42899378 -1992.2442 0 Loop time of 2.69218 on 1 procs for 732 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 = -1992.17506308 -1992.24415022 -1992.24415022 Force two-norm initial, final = 15.7614 0.000351118 Force max component initial, final = 14.9768 0.000309406 Final line search alpha, max atom move = 1 0.000309406 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8916 | 1.8916 | 1.8916 | 0.0 | 70.26 Neigh | 0.39989 | 0.39989 | 0.39989 | 0.0 | 14.85 Comm | 0.12696 | 0.12696 | 0.12696 | 0.0 | 4.72 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.03 Other | | 0.2728 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 208 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686326 -1991.534 -1991.534 5226.8681 -1502.2676 473.1705 16709.701 -1991.534 0 686400 -1991.5786 -1991.5786 1104.3956 490.67127 452.36339 2370.1522 -1991.5786 0 686500 -1991.5795 -1991.5795 -13.763378 11.886266 -16.234213 -36.942188 -1991.5795 0 686600 -1991.5795 -1991.5795 18.037107 -10.136823 -9.7236849 73.971827 -1991.5795 0 686700 -1991.5795 -1991.5795 -1.6056233 -1.0365327 -0.096530786 -3.6838064 -1991.5795 0 686800 -1991.5795 -1991.5795 -3.6003612 -6.0555875 -2.7235075 -2.0219885 -1991.5795 0 686900 -1991.5795 -1991.5795 0.66124519 1.2290018 0.13245524 0.62227848 -1991.5795 0 687000 -1991.5795 -1991.5795 -0.22136141 -0.3421591 -0.056502491 -0.26542265 -1991.5795 0 687100 -1991.5795 -1991.5795 -0.001168384 -0.00083976416 0.0079186356 -0.010584023 -1991.5795 0 687200 -1991.5795 -1991.5795 5.4124058e-05 1.057081e-06 2.568975e-05 0.00013562534 -1991.5795 0 687300 -1991.5795 -1991.5795 -2.6272308e-06 -1.5657931e-06 -2.9196935e-06 -3.3962059e-06 -1991.5795 0 687345 -1991.5795 -1991.5795 -9.4062149e-08 -2.0730342e-06 3.9838882e-06 -2.1930404e-06 -1991.5795 0 Loop time of 3.42442 on 1 procs for 1019 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 = -1991.53396702 -1991.57947357 -1991.57947357 Force two-norm initial, final = 12.6939 3.91217e-09 Force max component initial, final = 12.0563 2.87523e-09 Final line search alpha, max atom move = 1 2.87523e-09 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6443 | 2.6443 | 2.6443 | 0.0 | 77.22 Neigh | 0.33488 | 0.33488 | 0.33488 | 0.0 | 9.78 Comm | 0.17341 | 0.17341 | 0.17341 | 0.0 | 5.06 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.03 Other | | 0.2705 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 166 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 : 687345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687345 -1991.0437 -1991.0437 4031.1269 -1177.1523 419.6715 12850.862 -1991.0437 0 687400 -1991.0694 -1991.0694 178.0637 -60.201511 218.37352 376.0191 -1991.0694 0 687500 -1991.0707 -1991.0707 -59.042303 -93.448711 -20.638453 -63.039745 -1991.0707 0 687600 -1991.0708 -1991.0708 -7.6549213 -16.887764 5.2709622 -11.347962 -1991.0708 0 687700 -1991.0708 -1991.0708 -0.00041697114 0.023722312 -0.058087588 0.033114362 -1991.0708 0 687800 -1991.0708 -1991.0708 9.2469204e-05 -0.0004102307 0.0014222362 -0.00073459794 -1991.0708 0 687900 -1991.0708 -1991.0708 -0.00040819722 -0.00060578544 -0.00052885726 -8.9948961e-05 -1991.0708 0 687945 -1991.0708 -1991.0708 5.289752e-06 -2.9972146e-05 2.6532474e-05 1.9308928e-05 -1991.0708 0 Loop time of 2.12273 on 1 procs for 600 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 = -1991.04365775 -1991.0707817 -1991.0707817 Force two-norm initial, final = 9.75838 3.39008e-08 Force max component initial, final = 9.27495 2.16378e-08 Final line search alpha, max atom move = 1 2.16378e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4721 | 1.4721 | 1.4721 | 0.0 | 69.35 Neigh | 0.33095 | 0.33095 | 0.33095 | 0.0 | 15.59 Comm | 0.086497 | 0.086497 | 0.086497 | 0.0 | 4.07 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.03 Other | | 0.2324 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 164 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687945 -1990.6993 -1990.6993 2794.631 -912.66517 266.11312 9030.4449 -1990.6993 0 688000 -1990.7125 -1990.7125 -350.45663 -512.44912 115.93215 -654.85292 -1990.7125 0 688100 -1990.7128 -1990.7128 -2.0478524 40.278047 -32.550565 -13.871039 -1990.7128 0 688200 -1990.7128 -1990.7128 -6.851693 -8.3463808 -2.5397784 -9.6689197 -1990.7128 0 688300 -1990.7128 -1990.7128 -1.885625 -2.4465583 -2.428302 -0.78201466 -1990.7128 0 688400 -1990.7128 -1990.7128 0.27075241 0.44492144 0.30856941 0.058766387 -1990.7128 0 688500 -1990.7128 -1990.7128 0.37802191 0.23888162 0.36022693 0.53495717 -1990.7128 0 688600 -1990.7128 -1990.7128 0.080708231 0.091342422 0.1490149 0.0017673751 -1990.7128 0 688700 -1990.7128 -1990.7128 0.017606208 0.021341441 0.027000111 0.0044770719 -1990.7128 0 688800 -1990.7128 -1990.7128 -0.00012877509 -0.00041289118 -7.9263334e-05 0.00010582924 -1990.7128 0 688900 -1990.7128 -1990.7128 -7.3047021e-06 1.075957e-07 2.5000609e-05 -4.702231e-05 -1990.7128 0 689000 -1990.7128 -1990.7128 2.2755935e-07 4.3641757e-06 1.4948979e-07 -3.8309874e-06 -1990.7128 0 689100 -1990.7128 -1990.7128 -3.2049192e-07 6.8734332e-07 -4.1499096e-07 -1.2338281e-06 -1990.7128 0 689200 -1990.7128 -1990.7128 2.5333434e-08 -1.1960697e-08 3.7334325e-08 5.0626675e-08 -1990.7128 0 689230 -1990.7128 -1990.7128 9.0834097e-10 4.7975537e-08 -3.6764424e-08 -8.4860896e-09 -1990.7128 0 Loop time of 4.06007 on 1 procs for 1285 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 = -1990.69925752 -1990.71282021 -1990.71282021 Force two-norm initial, final = 6.85942 5.38834e-11 Force max component initial, final = 6.51921 3.46408e-11 Final line search alpha, max atom move = 1 3.46408e-11 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2243 | 3.2243 | 3.2243 | 0.0 | 79.42 Neigh | 0.30755 | 0.30755 | 0.30755 | 0.0 | 7.58 Comm | 0.15187 | 0.15187 | 0.15187 | 0.0 | 3.74 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Modify | 0.0014286 | 0.0014286 | 0.0014286 | 0.0 | 0.04 Other | | 0.3746 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 136 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689230 -1990.4957 -1990.4957 1631.5278 -548.14788 131.15357 5311.5776 -1990.4957 0 689300 -1990.5004 -1990.5004 22.985325 55.719743 -0.1843497 13.420582 -1990.5004 0 689400 -1990.5005 -1990.5005 -4.7714805 13.889947 -16.427504 -11.776885 -1990.5005 0 689500 -1990.5005 -1990.5005 -11.694474 -14.484616 -13.619911 -6.9788939 -1990.5005 0 689600 -1990.5005 -1990.5005 0.17279106 0.9817562 -0.75039235 0.28700932 -1990.5005 0 689700 -1990.5005 -1990.5005 -0.081233637 -0.13676316 -0.11773621 0.010798462 -1990.5005 0 689775 -1990.5005 -1990.5005 0.0043380817 -0.0048676774 0.0098403641 0.0080415584 -1990.5005 0 Loop time of 1.83916 on 1 procs for 545 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 = -1990.49569289 -1990.50045894 -1990.50045894 Force two-norm initial, final = 4.03408 1.01799e-05 Force max component initial, final = 3.83517 7.10581e-06 Final line search alpha, max atom move = 1 7.10581e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4518 | 1.4518 | 1.4518 | 0.0 | 78.94 Neigh | 0.20848 | 0.20848 | 0.20848 | 0.0 | 11.34 Comm | 0.036099 | 0.036099 | 0.036099 | 0.0 | 1.96 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.03 Other | | 0.1421 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62493 ave 62493 max 62493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62493 Ave neighs/atom = 538.733 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689775 -1990.4318 -1990.4318 596.46341 -33.209328 80.886794 1741.7128 -1990.4318 0 689800 -1990.4323 -1990.4323 11.394947 54.449497 39.234366 -59.499021 -1990.4323 0 689900 -1990.4323 -1990.4323 -10.857608 -26.706104 0.21975803 -6.0864767 -1990.4323 0 690000 -1990.4323 -1990.4323 -0.1577019 -0.37962674 -1.130608 1.037129 -1990.4323 0 690100 -1990.4323 -1990.4323 -1.4179361 -3.7988898 -0.45602245 0.0011037847 -1990.4323 0 690200 -1990.4323 -1990.4323 0.021947155 0.020706293 0.021010883 0.024124291 -1990.4323 0 690300 -1990.4323 -1990.4323 0.00022698674 0.00020711677 0.0002233178 0.00025052567 -1990.4323 0 690400 -1990.4323 -1990.4323 -1.861338e-06 -1.4667063e-06 6.9423439e-06 -1.1059652e-05 -1990.4323 0 690499 -1990.4323 -1990.4323 1.5971174e-07 3.2733901e-07 1.4950808e-07 2.2881431e-09 -1990.4323 0 Loop time of 2.39565 on 1 procs for 724 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 = -1990.43179505 -1990.43230905 -1990.43230905 Force two-norm initial, final = 1.31613 2.71884e-10 Force max component initial, final = 1.25772 2.36385e-10 Final line search alpha, max atom move = 1 2.36385e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8376 | 1.8376 | 1.8376 | 0.0 | 76.71 Neigh | 0.19308 | 0.19308 | 0.19308 | 0.0 | 8.06 Comm | 0.080802 | 0.080802 | 0.080802 | 0.0 | 3.37 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.03 Other | | 0.2832 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62557 ave 62557 max 62557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62557 Ave neighs/atom = 539.284 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 : 690499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690499 -1990.5062 -1990.5062 -493.38178 216.35874 45.849949 -1742.354 -1990.5062 0 690500 -1990.5062 -1990.5062 280.23212 389.70997 336.38661 114.59978 -1990.5062 0 690600 -1990.5067 -1990.5067 1.173452 -9.4110066 -6.4637743 19.395137 -1990.5067 0 690700 -1990.5067 -1990.5067 0.16483104 -0.30944112 0.3956429 0.40829134 -1990.5067 0 690800 -1990.5067 -1990.5067 0.25408049 -0.28970909 0.22513221 0.82681834 -1990.5067 0 690900 -1990.5067 -1990.5067 -0.033485005 -0.032471414 -0.0344853 -0.0334983 -1990.5067 0 691000 -1990.5067 -1990.5067 -8.7961922e-05 -0.00039872327 0.0012062318 -0.0010713943 -1990.5067 0 691100 -1990.5067 -1990.5067 -0.00088608872 -0.0014828749 -0.0011214761 -5.3915141e-05 -1990.5067 0 691200 -1990.5067 -1990.5067 8.6268209e-07 -9.4845475e-06 -4.2195918e-06 1.6292186e-05 -1990.5067 0 691300 -1990.5067 -1990.5067 3.4018773e-08 1.6996894e-07 -1.8812032e-07 1.202077e-07 -1990.5067 0 691337 -1990.5067 -1990.5067 -2.6681468e-07 -1.5070114e-07 1.8686032e-07 -8.3660322e-07 -1990.5067 0 Loop time of 2.7279 on 1 procs for 838 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 = -1990.5061914 -1990.50673803 -1990.50673803 Force two-norm initial, final = 1.32867 6.47404e-10 Force max component initial, final = 1.25823 6.04148e-10 Final line search alpha, max atom move = 1 6.04148e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1531 | 2.1531 | 2.1531 | 0.0 | 78.93 Neigh | 0.23819 | 0.23819 | 0.23819 | 0.0 | 8.73 Comm | 0.12809 | 0.12809 | 0.12809 | 0.0 | 4.70 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.03 Other | | 0.2074 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691337 -1990.7192 -1990.7192 -1557.0344 583.56659 -77.361753 -5177.3081 -1990.7192 0 691400 -1990.7239 -1990.7239 -95.221975 153.189 127.01929 -565.87421 -1990.7239 0 691500 -1990.724 -1990.724 -112.52054 -214.43913 -68.390287 -54.732216 -1990.724 0 691600 -1990.724 -1990.724 1.9895148 -1.8072437 -1.3202647 9.0960529 -1990.724 0 691700 -1990.724 -1990.724 -0.040829136 0.11002489 -0.19175455 -0.040757752 -1990.724 0 691770 -1990.724 -1990.724 -0.88717464 -1.3529056 -0.13109337 -1.177525 -1990.724 0 Loop time of 1.6068 on 1 procs for 433 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 = -1990.71924028 -1990.72404527 -1990.72404527 Force two-norm initial, final = 3.93594 0.00134498 Force max component initial, final = 3.73863 0.000976845 Final line search alpha, max atom move = 1 0.000976845 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98732 | 0.98732 | 0.98732 | 0.0 | 61.45 Neigh | 0.36718 | 0.36718 | 0.36718 | 0.0 | 22.85 Comm | 0.093944 | 0.093944 | 0.093944 | 0.0 | 5.85 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.03 Other | | 0.1578 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62453 ave 62453 max 62453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62453 Ave neighs/atom = 538.388 Neighbor list builds = 154 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691770 -1991.0742 -1991.0742 -2606.9463 898.88106 -203.14545 -8516.5744 -1991.0742 0 691800 -1991.0866 -1991.0866 168.35507 143.92046 213.43004 147.71471 -1991.0866 0 691900 -1991.0875 -1991.0875 60.044686 146.44264 -93.522809 127.21423 -1991.0875 0 692000 -1991.0875 -1991.0875 4.5169249 8.6396511 4.6840085 0.22711526 -1991.0875 0 692100 -1991.0875 -1991.0875 -0.55117587 -0.20476865 -0.55497011 -0.89378884 -1991.0875 0 692200 -1991.0875 -1991.0875 -0.38686812 0.15965641 -0.1557226 -1.1645382 -1991.0875 0 692300 -1991.0875 -1991.0875 -0.068677348 -0.13548134 -0.099364807 0.028814106 -1991.0875 0 692400 -1991.0875 -1991.0875 -0.027040037 -0.046247481 0.019585951 -0.054458581 -1991.0875 0 692500 -1991.0875 -1991.0875 -0.00025210849 0.015844211 0.011877583 -0.028478119 -1991.0875 0 692600 -1991.0875 -1991.0875 -2.2967992e-05 1.6670109e-05 -5.9976636e-05 -2.5597449e-05 -1991.0875 0 692700 -1991.0875 -1991.0875 2.2252767e-08 1.5211599e-06 -5.6842101e-07 -8.8598058e-07 -1991.0875 0 692718 -1991.0875 -1991.0875 3.6868162e-07 1.4250226e-07 2.7798901e-07 6.8555358e-07 -1991.0875 0 Loop time of 3.14811 on 1 procs for 948 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 = -1991.07424883 -1991.08747905 -1991.08747905 Force two-norm initial, final = 6.47093 5.90822e-10 Force max component initial, final = 6.14932 4.94998e-10 Final line search alpha, max atom move = 1 4.94998e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4375 | 2.4375 | 2.4375 | 0.0 | 77.43 Neigh | 0.28239 | 0.28239 | 0.28239 | 0.0 | 8.97 Comm | 0.12819 | 0.12819 | 0.12819 | 0.0 | 4.07 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.01 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.03 Other | | 0.2987 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62429 ave 62429 max 62429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62429 Ave neighs/atom = 538.181 Neighbor list builds = 145 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692718 -1991.5751 -1991.5751 -3755.4949 956.59097 -398.68134 -11824.394 -1991.5751 0 692800 -1991.6008 -1991.6008 26.485632 9.9253327 -38.637504 108.16907 -1991.6008 0 692900 -1991.6011 -1991.6011 -73.674599 -116.30165 -56.620161 -48.101987 -1991.6011 0 693000 -1991.6011 -1991.6011 -3.480667 -1.8248368 -1.8904476 -6.7267166 -1991.6011 0 693100 -1991.6011 -1991.6011 -0.59376873 0.12347135 -1.8083573 -0.096420237 -1991.6011 0 693200 -1991.6011 -1991.6011 -0.14502518 0.11395217 0.01290559 -0.5619333 -1991.6011 0 693300 -1991.6011 -1991.6011 0.24360338 0.059780407 0.39690613 0.27412359 -1991.6011 0 693400 -1991.6011 -1991.6011 -0.043156076 -0.13966471 -0.048490651 0.058687134 -1991.6011 0 693500 -1991.6011 -1991.6011 -0.0012198012 0.0068697728 -0.0042331561 -0.0062960203 -1991.6011 0 693600 -1991.6011 -1991.6011 -9.498944e-05 -0.0013459794 0.00035735331 0.00070365778 -1991.6011 0 693700 -1991.6011 -1991.6011 -2.892674e-05 0.00015630727 -0.00011854518 -0.0001245423 -1991.6011 0 693800 -1991.6011 -1991.6011 -1.1590944e-05 -3.4396476e-05 -5.8361663e-05 5.7985308e-05 -1991.6011 0 693899 -1991.6011 -1991.6011 -3.3627379e-07 -3.2812613e-07 -3.4070447e-07 -3.3999077e-07 -1991.6011 0 Loop time of 3.87893 on 1 procs for 1181 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 = -1991.57510061 -1991.60106529 -1991.60106529 Force two-norm initial, final = 8.96791 4.51371e-10 Force max component initial, final = 8.53621 2.45905e-10 Final line search alpha, max atom move = 1 2.45905e-10 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.06 | 3.06 | 3.06 | 0.0 | 78.89 Neigh | 0.30972 | 0.30972 | 0.30972 | 0.0 | 7.98 Comm | 0.1295 | 0.1295 | 0.1295 | 0.0 | 3.34 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 0.03 Other | | 0.3781 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62477 ave 62477 max 62477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62477 Ave neighs/atom = 538.595 Neighbor list builds = 142 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693899 -1992.2274 -1992.2274 -4739.7817 1209.8565 -427.58355 -15001.618 -1992.2274 0 693900 -1992.2296 -1992.2296 2418.5481 3585.7983 2997.7215 672.12457 -1992.2296 0 694000 -1992.2699 -1992.2699 88.222872 154.56597 -401.34764 511.45029 -1992.2699 0 694100 -1992.2701 -1992.2701 -18.373837 -11.688113 -52.037198 8.6038018 -1992.2701 0 694200 -1992.2701 -1992.2701 -2.6871749 -15.661176 11.031781 -3.4321296 -1992.2701 0 694300 -1992.2701 -1992.2701 0.23316854 0.33366889 0.31063616 0.055200568 -1992.2701 0 694400 -1992.2701 -1992.2701 0.52826113 0.36403609 0.64856185 0.57218545 -1992.2701 0 694500 -1992.2701 -1992.2701 0.22666166 0.32239578 0.24132184 0.11626737 -1992.2701 0 694600 -1992.2701 -1992.2701 0.20040338 0.26975218 0.25132294 0.080135024 -1992.2701 0 694696 -1992.2701 -1992.2701 -0.030757044 -0.023650079 -0.030698809 -0.037922244 -1992.2701 0 Loop time of 2.74756 on 1 procs for 797 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 = -1992.22744598 -1992.27014256 -1992.27014256 Force two-norm initial, final = 11.379 3.94457e-05 Force max component initial, final = 10.8272 2.73698e-05 Final line search alpha, max atom move = 1 2.73698e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.109 | 2.109 | 2.109 | 0.0 | 76.76 Neigh | 0.34381 | 0.34381 | 0.34381 | 0.0 | 12.51 Comm | 0.085023 | 0.085023 | 0.085023 | 0.0 | 3.09 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.03 Other | | 0.2087 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 160 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694696 -1993.0366 -1993.0366 -5798.9447 1278.3252 -571.95567 -18103.204 -1993.0366 0 694700 -1993.0735 -1993.0735 7399.3535 9664.5225 13922.192 -1388.654 -1993.0735 0 694800 -1993.0997 -1993.0997 -385.39214 59.589607 -1210.8429 -4.9231755 -1993.0997 0 694900 -1993.1 -1993.1 -2.3768912 -44.250694 48.617199 -11.497178 -1993.1 0 695000 -1993.1 -1993.1 16.601317 -3.2749055 17.900757 35.178101 -1993.1 0 695100 -1993.1001 -1993.1001 -6.7736221 -12.03717 -2.9649497 -5.3187467 -1993.1001 0 695200 -1993.1001 -1993.1001 2.0819943 1.9672177 -0.17410681 4.4528719 -1993.1001 0 695300 -1993.1001 -1993.1001 0.017231338 -0.0030750834 0.066417344 -0.011648247 -1993.1001 0 695400 -1993.1001 -1993.1001 0.007183107 -0.035880765 0.034265659 0.023164427 -1993.1001 0 695500 -1993.1001 -1993.1001 9.7620678e-07 2.8535731e-06 -3.3345345e-06 3.4095817e-06 -1993.1001 0 695536 -1993.1001 -1993.1001 2.3375738e-07 4.3345359e-06 -5.1369227e-06 1.503659e-06 -1993.1001 0 Loop time of 2.93425 on 1 procs for 840 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 = -1993.03658441 -1993.10005196 -1993.10005196 Force two-norm initial, final = 13.7271 6.33843e-09 Force max component initial, final = 13.0616 3.70507e-09 Final line search alpha, max atom move = 1 3.70507e-09 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1992 | 2.1992 | 2.1992 | 0.0 | 74.95 Neigh | 0.34897 | 0.34897 | 0.34897 | 0.0 | 11.89 Comm | 0.14233 | 0.14233 | 0.14233 | 0.0 | 4.85 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.03 Other | | 0.2426 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 Neighbor list builds = 192 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695536 -1994.0065 -1994.0065 -6735.5594 1283.288 -596.69406 -20893.272 -1994.0065 0 695600 -1994.0905 -1994.0905 -1070.8658 -118.80868 -666.81316 -2426.9756 -1994.0905 0 695700 -1994.0934 -1994.0934 -13.435 38.413962 5.059091 -83.778053 -1994.0934 0 695800 -1994.0935 -1994.0935 20.991458 -7.5146641 38.586414 31.902625 -1994.0935 0 695900 -1994.0935 -1994.0935 -2.2239485 -1.5063128 -2.8293195 -2.3362133 -1994.0935 0 696000 -1994.0935 -1994.0935 0.68075607 2.3971187 -1.9028714 1.548021 -1994.0935 0 696100 -1994.0935 -1994.0935 0.17331506 -0.057339843 0.17862006 0.39866496 -1994.0935 0 696188 -1994.0935 -1994.0935 0.054367944 0.11808246 -0.045323519 0.090344889 -1994.0935 0 Loop time of 2.42814 on 1 procs for 652 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.00645909 -1994.09346631 -1994.09346631 Force two-norm initial, final = 15.8464 0.000115206 Force max component initial, final = 15.0689 8.51222e-05 Final line search alpha, max atom move = 1 8.51222e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6264 | 1.6264 | 1.6264 | 0.0 | 66.98 Neigh | 0.52053 | 0.52053 | 0.52053 | 0.0 | 21.44 Comm | 0.10518 | 0.10518 | 0.10518 | 0.0 | 4.33 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.03 Other | | 0.1752 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 206 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696188 -1995.1339 -1995.1339 -7706.3464 1136.5694 -653.67204 -23601.936 -1995.1339 0 696200 -1995.2239 -1995.2239 1247.6242 186.40909 1566.4769 1989.9866 -1995.2239 0 696300 -1995.2451 -1995.2451 -56.245195 -5.0604197 99.875289 -263.55046 -1995.2451 0 696400 -1995.2468 -1995.2468 -3.7879298 3.4179948 -11.394206 -3.3875781 -1995.2468 0 696500 -1995.2468 -1995.2468 -6.3793502 -0.34942712 -8.5179682 -10.270655 -1995.2468 0 696600 -1995.2468 -1995.2468 -3.2294852 1.2044486 -6.2854943 -4.6074099 -1995.2468 0 696700 -1995.2468 -1995.2468 -2.8923338 -1.4612529 -4.5894901 -2.6262584 -1995.2468 0 696800 -1995.2468 -1995.2468 0.17189649 0.44369057 -0.48930252 0.56130141 -1995.2468 0 696900 -1995.2468 -1995.2468 -0.010510658 -0.20238725 0.11756765 0.053287633 -1995.2468 0 697000 -1995.2468 -1995.2468 -2.2095666e-05 -9.4616932e-06 -5.2359327e-05 -4.4659769e-06 -1995.2468 0 697100 -1995.2468 -1995.2468 1.1733595e-07 2.3233082e-07 1.4033719e-09 1.1827366e-07 -1995.2468 0 697200 -1995.2468 -1995.2468 3.5445038e-09 -7.0382461e-08 3.8721889e-08 4.2294084e-08 -1995.2468 0 697248 -1995.2468 -1995.2468 4.9441142e-09 -4.1838252e-09 5.6666661e-08 -3.7650493e-08 -1995.2468 0 Loop time of 3.67084 on 1 procs for 1060 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 = -1995.13387849 -1995.24684816 -1995.24684816 Force two-norm initial, final = 17.888 5.67708e-11 Force max component initial, final = 17.015 4.08335e-11 Final line search alpha, max atom move = 1 4.08335e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8217 | 2.8217 | 2.8217 | 0.0 | 76.87 Neigh | 0.39895 | 0.39895 | 0.39895 | 0.0 | 10.87 Comm | 0.14877 | 0.14877 | 0.14877 | 0.0 | 4.05 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 0.03 Other | | 0.3 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 175 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 : 697248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697248 -1996.4042 -1996.4042 -8390.9772 840.95144 -513.16149 -25500.722 -1996.4042 0 697300 -1996.5348 -1996.5348 99.373997 617.62618 -288.08202 -31.422173 -1996.5348 0 697400 -1996.539 -1996.539 -34.666377 14.838849 -44.853973 -73.984007 -1996.539 0 697500 -1996.5391 -1996.5391 -0.088842805 -22.577307 -7.3715601 29.682339 -1996.5391 0 697600 -1996.5391 -1996.5391 -0.70251376 3.4029957 -5.3881133 -0.12242362 -1996.5391 0 697700 -1996.5391 -1996.5391 -0.12971562 -0.19090737 -0.14358675 -0.054652726 -1996.5391 0 697800 -1996.5391 -1996.5391 -0.21149984 -0.30588306 -0.19273138 -0.13588509 -1996.5391 0 697900 -1996.5391 -1996.5391 -0.078977491 -0.051297667 -0.12022779 -0.065407013 -1996.5391 0 698000 -1996.5391 -1996.5391 -0.00061916613 -0.018309499 -0.014122833 0.030574834 -1996.5391 0 698100 -1996.5391 -1996.5391 -7.1327779e-06 4.1336902e-06 -6.5157915e-06 -1.9016232e-05 -1996.5391 0 698122 -1996.5391 -1996.5391 -3.5926031e-05 -2.992913e-05 -1.3878726e-05 -6.3970236e-05 -1996.5391 0 Loop time of 3.08866 on 1 procs for 874 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 = -1996.4042257 -1996.53909621 -1996.53909621 Force two-norm initial, final = 19.3332 5.21113e-08 Force max component initial, final = 18.3746 4.60956e-08 Final line search alpha, max atom move = 1 4.60956e-08 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2197 | 2.2197 | 2.2197 | 0.0 | 71.87 Neigh | 0.47067 | 0.47067 | 0.47067 | 0.0 | 15.24 Comm | 0.13217 | 0.13217 | 0.13217 | 0.0 | 4.28 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.03 Other | | 0.2648 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 203 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698122 -1997.7721 -1997.7721 -8807.7722 317.36164 -282.32747 -26458.351 -1997.7721 0 698200 -1997.9182 -1997.9182 -711.22905 -109.04084 -2514.9141 490.2678 -1997.9182 0 698300 -1997.9203 -1997.9203 -173.16208 -101.10345 -377.80039 -40.582391 -1997.9203 0 698400 -1997.9204 -1997.9204 -48.250489 8.2092557 -81.80071 -71.160014 -1997.9204 0 698500 -1997.9204 -1997.9204 1.4767711 26.126195 2.7798827 -24.475764 -1997.9204 0 698600 -1997.9204 -1997.9204 -15.009381 -23.513408 -10.980083 -10.534652 -1997.9204 0 698700 -1997.9204 -1997.9204 -2.5706203 -0.68831144 -3.8902405 -3.1333089 -1997.9204 0 698800 -1997.9204 -1997.9204 -0.0030465214 -0.049671237 0.038265276 0.0022663973 -1997.9204 0 698900 -1997.9204 -1997.9204 9.689253e-06 -2.12295e-05 -3.7469096e-05 8.7766355e-05 -1997.9204 0 699000 -1997.9204 -1997.9204 1.062146e-06 3.4979037e-06 -2.3329632e-06 2.0214976e-06 -1997.9204 0 699026 -1997.9204 -1997.9204 1.0741776e-07 -1.2063641e-07 6.2981639e-07 -1.869267e-07 -1997.9204 0 Loop time of 3.28336 on 1 procs for 904 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 = -1997.77213247 -1997.92040567 -1997.92040567 Force two-norm initial, final = 20.0654 4.96163e-10 Force max component initial, final = 19.0545 4.53357e-10 Final line search alpha, max atom move = 1 4.53357e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2738 | 2.2738 | 2.2738 | 0.0 | 69.25 Neigh | 0.52544 | 0.52544 | 0.52544 | 0.0 | 16.00 Comm | 0.15256 | 0.15256 | 0.15256 | 0.0 | 4.65 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.03 Other | | 0.3304 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 230 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699026 -1999.1574 -1999.1574 -8819.8665 -443.35637 -101.07915 -25915.164 -1999.1574 0 699100 -1999.2995 -1999.2995 -132.14109 -159.22117 -160.8741 -76.327997 -1999.2995 0 699200 -1999.3012 -1999.3012 7.3626152 -95.641622 64.817827 52.91164 -1999.3012 0 699300 -1999.3012 -1999.3012 -6.1124152 -9.9745351 -6.6004012 -1.7623093 -1999.3012 0 699400 -1999.3012 -1999.3012 -17.511875 122.24324 -44.795327 -129.98354 -1999.3012 0 699500 -1999.3012 -1999.3012 0.021287563 -0.066409622 -0.016275295 0.1465476 -1999.3012 0 699600 -1999.3012 -1999.3012 0.15917285 0.26899327 0.30568612 -0.097160847 -1999.3012 0 699700 -1999.3012 -1999.3012 0.027419797 -0.05621655 0.056677821 0.08179812 -1999.3012 0 699800 -1999.3012 -1999.3012 -0.095364428 -0.25750995 -0.020496726 -0.0080866087 -1999.3012 0 699855 -1999.3012 -1999.3012 0.00050617672 -0.00022880932 0.00052308152 0.001224258 -1999.3012 0 Loop time of 2.95353 on 1 procs for 829 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 = -1999.15741305 -1999.30123979 -1999.30123979 Force two-norm initial, final = 19.6666 2.26464e-06 Force max component initial, final = 18.6533 8.81269e-07 Final line search alpha, max atom move = 1 8.81269e-07 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1483 | 2.1483 | 2.1483 | 0.0 | 72.74 Neigh | 0.41349 | 0.41349 | 0.41349 | 0.0 | 14.00 Comm | 0.11396 | 0.11396 | 0.11396 | 0.0 | 3.86 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.03 Other | | 0.2767 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 222 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699855 -2000.4251 -2000.4251 -7961.1876 -1480.7153 639.51019 -23042.358 -2000.4251 0 699900 -2000.5346 -2000.5346 -537.2369 -983.67944 285.97682 -914.00807 -2000.5346 0 700000 -2000.5383 -2000.5383 267.91534 301.0196 461.1367 41.589709 -2000.5383 0 700100 -2000.5383 -2000.5383 37.506335 44.508792 -10.891717 78.901929 -2000.5383 0 700200 -2000.5383 -2000.5383 -0.12295076 -21.741707 13.21134 8.1615148 -2000.5383 0 700300 -2000.5383 -2000.5383 -0.94145765 -1.3718872 0.53983168 -1.9923175 -2000.5383 0 700400 -2000.5383 -2000.5383 -0.719523 -0.88515694 -0.86946838 -0.40394369 -2000.5383 0 700500 -2000.5383 -2000.5383 -0.27046765 0.11446472 -0.4027876 -0.52308007 -2000.5383 0 700600 -2000.5383 -2000.5383 0.29525974 0.47540319 0.69872749 -0.28835146 -2000.5383 0 700660 -2000.5383 -2000.5383 0.0043824776 -0.0093993367 0.0033685593 0.01917821 -2000.5383 0 Loop time of 2.96681 on 1 procs for 805 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 = -2000.42512672 -2000.53833811 -2000.53833811 Force two-norm initial, final = 17.53 1.64034e-05 Force max component initial, final = 16.577 1.37983e-05 Final line search alpha, max atom move = 1 1.37983e-05 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1098 | 2.1098 | 2.1098 | 0.0 | 71.11 Neigh | 0.52552 | 0.52552 | 0.52552 | 0.0 | 17.71 Comm | 0.11823 | 0.11823 | 0.11823 | 0.0 | 3.99 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.03 Other | | 0.2122 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 224 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700660 -2001.3897 -2001.3897 -5927.5361 -2517.1021 1571.6273 -16837.134 -2001.3897 0 700700 -2001.4473 -2001.4473 563.9503 997.98554 189.25064 504.61471 -2001.4473 0 700800 -2001.4504 -2001.4504 -57.489067 -51.059215 -142.44063 21.032647 -2001.4504 0 700900 -2001.4504 -2001.4504 39.060373 16.065522 33.512051 67.603545 -2001.4504 0 701000 -2001.4504 -2001.4504 0.28904483 -0.84811589 0.29945744 1.4157929 -2001.4504 0 701100 -2001.4504 -2001.4504 1.4420369 1.6820673 0.43835322 2.2056903 -2001.4504 0 701200 -2001.4504 -2001.4504 0.48944584 0.75548658 0.49604201 0.21680895 -2001.4504 0 701300 -2001.4504 -2001.4504 0.0026731695 0.076386272 -0.060648446 -0.007718318 -2001.4504 0 701400 -2001.4504 -2001.4504 -0.00017207685 -0.00053754051 5.2107347e-05 -3.0797386e-05 -2001.4504 0 701500 -2001.4504 -2001.4504 -1.1070599e-07 -2.3819256e-07 -2.2639071e-07 1.3246529e-07 -2001.4504 0 701575 -2001.4504 -2001.4504 5.389261e-08 6.5845779e-08 5.290514e-08 4.2926911e-08 -2001.4504 0 Loop time of 3.26118 on 1 procs for 915 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 = -2001.38971688 -2001.45039563 -2001.45039563 Force two-norm initial, final = 12.9821 1.22224e-10 Force max component initial, final = 12.1075 4.73332e-11 Final line search alpha, max atom move = 1 4.73332e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3266 | 2.3266 | 2.3266 | 0.0 | 71.34 Neigh | 0.42665 | 0.42665 | 0.42665 | 0.0 | 13.08 Comm | 0.088949 | 0.088949 | 0.088949 | 0.0 | 2.73 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.03 Other | | 0.4178 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 212 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701575 -2001.8676 -2001.8676 -2818.3278 -3386.7512 2831.4467 -7899.6789 -2001.8676 0 701600 -2001.8795 -2001.8795 22.507374 672.9578 -991.03873 385.60306 -2001.8795 0 701700 -2001.8809 -2001.8809 -6.5847373 66.708722 26.319915 -112.78285 -2001.8809 0 701800 -2001.8809 -2001.8809 -16.507579 -14.234948 -8.919468 -26.368322 -2001.8809 0 701900 -2001.8809 -2001.8809 0.5255344 0.16771037 -0.67313819 2.082031 -2001.8809 0 702000 -2001.8809 -2001.8809 2.3238797 2.7527949 2.3704274 1.8484167 -2001.8809 0 702100 -2001.8809 -2001.8809 0.0081531685 -0.021607025 -0.1881393 0.23420584 -2001.8809 0 702200 -2001.8809 -2001.8809 0.0033707127 -0.022550051 -0.032744541 0.06540673 -2001.8809 0 702300 -2001.8809 -2001.8809 6.682443e-06 -4.3296129e-06 2.4856691e-05 -4.7974956e-07 -2001.8809 0 702400 -2001.8809 -2001.8809 5.3658891e-09 3.4617205e-08 1.1931489e-07 -1.3783442e-07 -2001.8809 0 702435 -2001.8809 -2001.8809 1.9334671e-08 6.4329258e-08 3.1704957e-08 -3.8030202e-08 -2001.8809 0 Loop time of 2.86839 on 1 procs for 860 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 = -2001.86756686 -2001.88093713 -2001.88093713 Force two-norm initial, final = 6.80677 8.08548e-11 Force max component initial, final = 5.67885 4.62409e-11 Final line search alpha, max atom move = 1 4.62409e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1726 | 2.1726 | 2.1726 | 0.0 | 75.74 Neigh | 0.30575 | 0.30575 | 0.30575 | 0.0 | 10.66 Comm | 0.1544 | 0.1544 | 0.1544 | 0.0 | 5.38 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.03 Other | | 0.2345 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 140 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702435 -2001.7851 -2001.7851 528.77537 -4240.8004 3805.9671 2021.1594 -2001.7851 0 702500 -2001.7863 -2001.7863 19.117351 30.488361 18.50025 8.3634429 -2001.7863 0 702600 -2001.7863 -2001.7863 -2.5929625 -3.8657304 -3.4364734 -0.4766836 -2001.7863 0 702700 -2001.7863 -2001.7863 -3.6233778 -4.7572936 -1.2125272 -4.9003126 -2001.7863 0 702800 -2001.7863 -2001.7863 0.097963375 -0.060279723 0.24642162 0.10774822 -2001.7863 0 702900 -2001.7863 -2001.7863 0.0395643 -0.060233 0.1680566 0.010869303 -2001.7863 0 703000 -2001.7863 -2001.7863 0.0034522091 0.005539596 0.0011970052 0.0036200261 -2001.7863 0 703100 -2001.7863 -2001.7863 1.5310462e-05 1.7315786e-05 0.00018091462 -0.00015229902 -2001.7863 0 703200 -2001.7863 -2001.7863 -3.3473953e-06 1.4469543e-06 4.1839334e-06 -1.5673074e-05 -2001.7863 0 703233 -2001.7863 -2001.7863 2.2556436e-08 1.0682963e-09 3.459621e-08 3.2004802e-08 -2001.7863 0 Loop time of 2.52375 on 1 procs for 798 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 = -2001.78508985 -2001.78633453 -2001.78633453 Force two-norm initial, final = 4.37551 5.03083e-11 Force max component initial, final = 3.04815 2.4864e-11 Final line search alpha, max atom move = 1 2.4864e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0514 | 2.0514 | 2.0514 | 0.0 | 81.28 Neigh | 0.10876 | 0.10876 | 0.10876 | 0.0 | 4.31 Comm | 0.098532 | 0.098532 | 0.098532 | 0.0 | 3.90 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.03 Other | | 0.264 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 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 : 703233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703233 -2001.2348 -2001.2348 3602.8059 -4560.4689 4575.9976 10792.889 -2001.2348 0 703300 -2001.2569 -2001.2569 -766.40782 -718.32018 -615.25225 -965.65104 -2001.2569 0 703400 -2001.2577 -2001.2577 -14.986051 -32.045078 -1.8041927 -11.108883 -2001.2577 0 703500 -2001.2577 -2001.2577 0.80557425 -8.2762225 7.2902551 3.4026902 -2001.2577 0 703600 -2001.2577 -2001.2577 -2.3762489 -0.49718133 -2.5787806 -4.0527846 -2001.2577 0 703700 -2001.2577 -2001.2577 -0.81472228 -0.38627923 -1.0229776 -1.03491 -2001.2577 0 703800 -2001.2577 -2001.2577 0.0168355 0.029737584 0.0067288039 0.01404011 -2001.2577 0 703900 -2001.2577 -2001.2577 0.00012707677 -0.00031333458 -0.00033757406 0.001032139 -2001.2577 0 704000 -2001.2577 -2001.2577 1.2092486e-05 1.3572949e-05 1.4158728e-05 8.5457807e-06 -2001.2577 0 704080 -2001.2577 -2001.2577 4.1012287e-08 4.8576485e-08 2.6844125e-08 4.7616253e-08 -2001.2577 0 Loop time of 2.80748 on 1 procs for 847 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 = -2001.23479843 -2001.25766993 -2001.25766993 Force two-norm initial, final = 9.44424 9.20965e-11 Force max component initial, final = 7.75778 3.49288e-11 Final line search alpha, max atom move = 1 3.49288e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1811 | 2.1811 | 2.1811 | 0.0 | 77.69 Neigh | 0.23811 | 0.23811 | 0.23811 | 0.0 | 8.48 Comm | 0.077914 | 0.077914 | 0.077914 | 0.0 | 2.78 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.03 Other | | 0.3092 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 132 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704080 -2000.4127 -2000.4127 5902.9701 -4177.1586 4833.3301 17052.739 -2000.4127 0 704100 -2000.4582 -2000.4582 2823.5456 3446.6178 2519.0667 2504.9521 -2000.4582 0 704200 -2000.4646 -2000.4646 -37.76827 6.5740452 137.46815 -257.34701 -2000.4646 0 704300 -2000.4646 -2000.4646 23.785163 17.214921 38.088715 16.051854 -2000.4646 0 704400 -2000.4646 -2000.4646 -16.202097 -19.476678 -3.8969724 -25.232641 -2000.4646 0 704500 -2000.4646 -2000.4646 1.2396613 -0.52732007 2.720953 1.5253509 -2000.4646 0 704600 -2000.4646 -2000.4646 0.1420043 0.57399398 0.35227089 -0.50025198 -2000.4646 0 704700 -2000.4646 -2000.4646 -0.0064058451 -0.033661602 0.00885469 0.0055893771 -2000.4646 0 704800 -2000.4646 -2000.4646 -0.0002765322 -3.4008712e-05 -0.00061470932 -0.00018087857 -2000.4646 0 704863 -2000.4646 -2000.4646 2.4146169e-07 -1.2608475e-07 1.9439789e-06 -1.0935091e-06 -2000.4646 0 Loop time of 2.71215 on 1 procs for 783 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 = -2000.41273665 -2000.46463727 -2000.46463727 Force two-norm initial, final = 13.7418 1.65416e-09 Force max component initial, final = 12.2593 1.39777e-09 Final line search alpha, max atom move = 1 1.39777e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0227 | 2.0227 | 2.0227 | 0.0 | 74.58 Neigh | 0.3824 | 0.3824 | 0.3824 | 0.0 | 14.10 Comm | 0.1009 | 0.1009 | 0.1009 | 0.0 | 3.72 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.03 Other | | 0.2052 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 180 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 : 704863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704863 -1999.5051 -1999.5051 6581.9433 -4032.2015 4572.3117 19205.72 -1999.5051 0 704900 -1999.5676 -1999.5676 -419.20144 2082.5303 -1689.8911 -1650.2435 -1999.5676 0 705000 -1999.5707 -1999.5707 49.13323 115.80276 43.45578 -11.858852 -1999.5707 0 705100 -1999.5707 -1999.5707 -23.642623 -31.555757 -16.156224 -23.215887 -1999.5707 0 705200 -1999.5707 -1999.5707 0.42627956 -7.4013199 17.219068 -8.538909 -1999.5707 0 705300 -1999.5707 -1999.5707 -0.22215167 -0.18303248 -1.8612644 1.3778418 -1999.5707 0 705400 -1999.5707 -1999.5707 0.075604823 0.42358948 0.35695219 -0.5537272 -1999.5707 0 705500 -1999.5707 -1999.5707 0.11499419 0.78654245 -0.51640324 0.074843361 -1999.5707 0 705600 -1999.5707 -1999.5707 -0.63482476 -0.58411456 -0.23701585 -1.0833439 -1999.5707 0 705700 -1999.5707 -1999.5707 0.018735856 0.33278249 -0.18523314 -0.091341789 -1999.5707 0 705800 -1999.5707 -1999.5707 0.016064625 0.007149852 0.018553947 0.022490075 -1999.5707 0 705900 -1999.5707 -1999.5707 0.016018584 0.0161687 0.014824699 0.017062354 -1999.5707 0 706000 -1999.5707 -1999.5707 -6.6969501e-05 -7.2798475e-05 -7.2092042e-05 -5.6017987e-05 -1999.5707 0 706067 -1999.5707 -1999.5707 -5.1258158e-06 -6.0989214e-06 -5.5886158e-06 -3.6899102e-06 -1999.5707 0 Loop time of 3.98498 on 1 procs for 1204 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 = -1999.50513674 -1999.57070817 -1999.57070817 Force two-norm initial, final = 15.2482 6.52116e-09 Force max component initial, final = 13.811 4.38783e-09 Final line search alpha, max atom move = 1 4.38783e-09 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1192 | 3.1192 | 3.1192 | 0.0 | 78.27 Neigh | 0.30729 | 0.30729 | 0.30729 | 0.0 | 7.71 Comm | 0.12173 | 0.12173 | 0.12173 | 0.0 | 3.05 Output | 0.01254 | 0.01254 | 0.01254 | 0.0 | 0.31 Modify | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 0.03 Other | | 0.4229 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 138 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 : 706067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706067 -1998.6323 -1998.6323 6603.6463 -3385.5513 4055.137 19141.353 -1998.6323 0 706100 -1998.6914 -1998.6914 -2577.2724 -3283.2188 -3510.1127 -938.48557 -1998.6914 0 706200 -1998.6962 -1998.6962 -125.44603 -190.28158 -74.486197 -111.57031 -1998.6962 0 706300 -1998.6963 -1998.6963 28.891448 67.828917 29.553236 -10.707807 -1998.6963 0 706400 -1998.6963 -1998.6963 -7.3527183 -11.783581 -2.7325962 -7.5419776 -1998.6963 0 706500 -1998.6963 -1998.6963 1.7637282 8.5791697 -6.4977908 3.2098059 -1998.6963 0 706600 -1998.6963 -1998.6963 0.0186832 0.31749797 -0.14749701 -0.11395137 -1998.6963 0 706700 -1998.6963 -1998.6963 -0.00012108451 0.0012842518 0.00062289598 -0.0022704014 -1998.6963 0 706800 -1998.6963 -1998.6963 4.1066815e-07 1.4306333e-05 1.3851846e-05 -2.6926175e-05 -1998.6963 0 706896 -1998.6963 -1998.6963 -3.6481436e-08 -9.5582978e-08 -2.1332428e-08 7.4710978e-09 -1998.6963 0 Loop time of 2.86169 on 1 procs for 829 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 = -1998.6322796 -1998.69631953 -1998.69631953 Force two-norm initial, final = 15.0275 1.10485e-10 Force max component initial, final = 13.769 6.87861e-11 Final line search alpha, max atom move = 1 6.87861e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1408 | 2.1408 | 2.1408 | 0.0 | 74.81 Neigh | 0.42919 | 0.42919 | 0.42919 | 0.0 | 15.00 Comm | 0.056131 | 0.056131 | 0.056131 | 0.0 | 1.96 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.03 Other | | 0.2345 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 175 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 : 706896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706896 -1997.8636 -1997.8636 5797.678 -2923.2941 3392.0292 16924.299 -1997.8636 0 706900 -1997.8831 -1997.8831 -16721.505 -24845 -24619.456 -700.05973 -1997.8831 0 707000 -1997.9144 -1997.9144 -361.96095 -855.50753 -335.65935 105.28401 -1997.9144 0 707100 -1997.9146 -1997.9146 -104.3699 -90.090664 -159.91066 -63.108378 -1997.9146 0 707200 -1997.9146 -1997.9146 1.8135832 1.4317766 1.7421663 2.2668069 -1997.9146 0 707300 -1997.9146 -1997.9146 1.2235552 1.0461472 0.81742748 1.807091 -1997.9146 0 707400 -1997.9146 -1997.9146 0.49017156 0.40371185 0.089194571 0.97760824 -1997.9146 0 707500 -1997.9146 -1997.9146 0.13947361 0.040333598 0.1476848 0.23040244 -1997.9146 0 707563 -1997.9146 -1997.9146 -0.21775033 0.13186835 -0.29079466 -0.49432469 -1997.9146 0 Loop time of 2.4244 on 1 procs for 667 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 = -1997.86356524 -1997.91458114 -1997.91458114 Force two-norm initial, final = 13.2665 0.00052433 Force max component initial, final = 12.1782 0.000355688 Final line search alpha, max atom move = 1 0.000355688 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7047 | 1.7047 | 1.7047 | 0.0 | 70.32 Neigh | 0.38706 | 0.38706 | 0.38706 | 0.0 | 15.97 Comm | 0.09631 | 0.09631 | 0.09631 | 0.0 | 3.97 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.03 Other | | 0.2354 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 184 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707563 -1997.2313 -1997.2313 4749.5752 -2327.9145 2610.0116 13966.628 -1997.2313 0 707600 -1997.2646 -1997.2646 650.86027 191.09109 1366.546 394.94367 -1997.2646 0 707700 -1997.2663 -1997.2663 51.834497 104.85174 65.900317 -15.248562 -1997.2663 0 707800 -1997.2663 -1997.2663 4.4764141 5.8796054 3.3826213 4.1670155 -1997.2663 0 707900 -1997.2663 -1997.2663 3.5310062 4.3041444 10.110369 -3.8214944 -1997.2663 0 708000 -1997.2663 -1997.2663 0.14392661 -0.004277975 0.63916322 -0.2031054 -1997.2663 0 708100 -1997.2663 -1997.2663 -0.30102024 -0.58223189 -1.0306752 0.70984641 -1997.2663 0 708200 -1997.2663 -1997.2663 -0.023372673 -0.12246351 -0.16672022 0.21906571 -1997.2663 0 708256 -1997.2663 -1997.2663 -0.020207957 -0.022769596 0.00047662494 -0.0383309 -1997.2663 0 Loop time of 2.34836 on 1 procs for 693 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 = -1997.23126118 -1997.26633386 -1997.26633386 Force two-norm initial, final = 10.9163 3.2769e-05 Force max component initial, final = 10.0529 2.75892e-05 Final line search alpha, max atom move = 1 2.75892e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8529 | 1.8529 | 1.8529 | 0.0 | 78.90 Neigh | 0.20726 | 0.20726 | 0.20726 | 0.0 | 8.83 Comm | 0.092854 | 0.092854 | 0.092854 | 0.0 | 3.95 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.03 Other | | 0.1945 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 123 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 : 708256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708256 -1996.7522 -1996.7522 3693.3564 -1722.5392 1993.2862 10809.322 -1996.7522 0 708300 -1996.7717 -1996.7717 -588.13646 -542.0425 -653.63936 -568.72753 -1996.7717 0 708400 -1996.7729 -1996.7729 -11.773876 -3.5178225 -7.9898732 -23.813931 -1996.7729 0 708500 -1996.7729 -1996.7729 -4.3888358 -1.7976009 -5.9055508 -5.4633559 -1996.7729 0 708600 -1996.7729 -1996.7729 18.447276 45.671546 -0.89522319 10.565506 -1996.7729 0 708700 -1996.7729 -1996.7729 -0.092014448 -0.37594746 0.045219013 0.054685106 -1996.7729 0 708800 -1996.7729 -1996.7729 -0.03297754 0.023680277 0.044363825 -0.16697672 -1996.7729 0 708844 -1996.7729 -1996.7729 -0.18605055 -0.36175983 -0.78580515 0.58941334 -1996.7729 0 Loop time of 2.12946 on 1 procs for 588 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 = -1996.7521901 -1996.77287778 -1996.77287778 Force two-norm initial, final = 8.42224 0.000766426 Force max component initial, final = 7.78228 0.000565847 Final line search alpha, max atom move = 1 0.000565847 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6001 | 1.6001 | 1.6001 | 0.0 | 75.14 Neigh | 0.28372 | 0.28372 | 0.28372 | 0.0 | 13.32 Comm | 0.070108 | 0.070108 | 0.070108 | 0.0 | 3.29 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.03 Other | | 0.1747 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 144 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708844 -1996.4338 -1996.4338 2433.4801 -1253.249 1321.9073 7231.7819 -1996.4338 0 708900 -1996.4429 -1996.4429 -494.08645 -692.24206 -29.388823 -760.62846 -1996.4429 0 709000 -1996.4431 -1996.4431 -8.3584918 -6.4393721 -11.199322 -7.4367814 -1996.4431 0 709100 -1996.4431 -1996.4431 1.2586343 6.2118129 -4.1956794 1.7597693 -1996.4431 0 709200 -1996.4431 -1996.4431 2.310526 3.0874844 2.4977562 1.3463376 -1996.4431 0 709300 -1996.4431 -1996.4431 -0.95487418 -1.6038969 -1.9411231 0.68039751 -1996.4431 0 709400 -1996.4431 -1996.4431 -0.28035451 -0.26211325 -0.21829976 -0.36065053 -1996.4431 0 709500 -1996.4431 -1996.4431 -0.02654671 0.01192558 0.0052449387 -0.09681065 -1996.4431 0 709600 -1996.4431 -1996.4431 -0.00043696316 -0.0048727451 0.0071918745 -0.0036300189 -1996.4431 0 709700 -1996.4431 -1996.4431 -1.5176573e-06 -5.0993535e-06 6.3588381e-06 -5.8124565e-06 -1996.4431 0 709800 -1996.4431 -1996.4431 -4.9239043e-08 -5.5875918e-08 -9.4639371e-09 -8.2377273e-08 -1996.4431 0 709859 -1996.4431 -1996.4431 -6.2308591e-09 2.9673549e-08 5.924868e-08 -1.0761481e-07 -1996.4431 0 Loop time of 3.37576 on 1 procs for 1015 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 = -1996.43382715 -1996.44312863 -1996.44312863 Force two-norm initial, final = 5.64017 9.76307e-11 Force max component initial, final = 5.20761 7.74928e-11 Final line search alpha, max atom move = 1 7.74928e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6771 | 2.6771 | 2.6771 | 0.0 | 79.30 Neigh | 0.25017 | 0.25017 | 0.25017 | 0.0 | 7.41 Comm | 0.12859 | 0.12859 | 0.12859 | 0.0 | 3.81 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.013214 | 0.013214 | 0.013214 | 0.0 | 0.39 Other | | 0.3064 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 139 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 : 709859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709859 -1996.2788 -1996.2788 1226.4546 -527.66802 627.53304 3579.4989 -1996.2788 0 709900 -1996.281 -1996.281 -26.388439 -116.92916 -37.61569 75.379537 -1996.281 0 710000 -1996.2811 -1996.2811 16.321399 4.6076609 -4.7013909 49.057926 -1996.2811 0 710100 -1996.2811 -1996.2811 -0.41245843 -1.0438212 -3.5803279 3.3867738 -1996.2811 0 710200 -1996.2811 -1996.2811 -0.45210982 -0.19756819 -1.1528306 -0.0059306616 -1996.2811 0 710300 -1996.2811 -1996.2811 -0.016319465 -0.059764396 0.19287185 -0.18206585 -1996.2811 0 710400 -1996.2811 -1996.2811 -0.045438221 -0.05460013 0.066860703 -0.14857524 -1996.2811 0 710500 -1996.2811 -1996.2811 -0.0084913316 0.010916019 0.020675158 -0.057065172 -1996.2811 0 710600 -1996.2811 -1996.2811 -0.0050753274 -0.074019875 0.049582887 0.0092110058 -1996.2811 0 710700 -1996.2811 -1996.2811 -0.00040612057 -0.00016848127 -0.00064944554 -0.0004004349 -1996.2811 0 710800 -1996.2811 -1996.2811 1.4055544e-06 2.1705655e-06 3.4842331e-06 -1.4381356e-06 -1996.2811 0 710839 -1996.2811 -1996.2811 -2.1655239e-07 -3.434885e-08 -2.9177687e-08 -5.8613063e-07 -1996.2811 0 Loop time of 3.182 on 1 procs for 980 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 = -1996.27878441 -1996.28108313 -1996.28108313 Force two-norm initial, final = 2.77702 4.43857e-10 Force max component initial, final = 2.57794 4.22128e-10 Final line search alpha, max atom move = 1 4.22128e-10 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.417 | 2.417 | 2.417 | 0.0 | 75.96 Neigh | 0.16968 | 0.16968 | 0.16968 | 0.0 | 5.33 Comm | 0.15132 | 0.15132 | 0.15132 | 0.0 | 4.76 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.016632 | 0.016632 | 0.016632 | 0.0 | 0.52 Other | | 0.4271 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710839 -1996.2865 -1996.2865 -30.187499 13.281066 -13.941407 -89.902154 -1996.2865 0 710900 -1996.2865 -1996.2865 -4.4023173 -4.024235 -5.0851082 -4.0976087 -1996.2865 0 711000 -1996.2865 -1996.2865 0.23438938 0.041806807 0.30568957 0.35567177 -1996.2865 0 711100 -1996.2865 -1996.2865 0.00047041823 0.00084772109 0.001492793 -0.00092925944 -1996.2865 0 711200 -1996.2865 -1996.2865 0.0016902564 0.0017243808 0.0016988158 0.0016475725 -1996.2865 0 711282 -1996.2865 -1996.2865 -2.3407243e-08 3.7083716e-08 -1.5856655e-07 5.12611e-08 -1996.2865 0 Loop time of 1.3245 on 1 procs for 443 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 = -1996.28653135 -1996.28653259 -1996.28653259 Force two-norm initial, final = 0.068744 1.72169e-10 Force max component initial, final = 0.0647516 1.14207e-10 Final line search alpha, max atom move = 1 1.14207e-10 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1889 | 1.1889 | 1.1889 | 0.0 | 89.76 Neigh | 0.011495 | 0.011495 | 0.011495 | 0.0 | 0.87 Comm | 0.023686 | 0.023686 | 0.023686 | 0.0 | 1.79 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.03 Other | | 0.09991 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711282 -1996.4576 -1996.4576 -1279.6598 555.52088 -658.08342 -3736.4167 -1996.4576 0 711300 -1996.4598 -1996.4598 -515.25579 -974.05156 52.371169 -624.08698 -1996.4598 0 711400 -1996.4601 -1996.4601 -78.260522 -102.01558 37.733384 -170.49937 -1996.4601 0 711500 -1996.4601 -1996.4601 -3.7306632 -1.347426 -0.712876 -9.1316876 -1996.4601 0 711600 -1996.4601 -1996.4601 0.18394285 0.7738807 -0.99637195 0.7743198 -1996.4601 0 711700 -1996.4601 -1996.4601 -0.019084536 -0.023024715 -0.012588683 -0.021640212 -1996.4601 0 711800 -1996.4601 -1996.4601 -3.2993287e-05 -1.2512628e-05 -2.5565033e-05 -6.0902199e-05 -1996.4601 0 711900 -1996.4601 -1996.4601 -7.4360621e-06 -3.4385187e-05 -1.3681544e-05 2.5758545e-05 -1996.4601 0 711984 -1996.4601 -1996.4601 -3.3948837e-08 -5.1864579e-08 -5.9717203e-09 -4.401021e-08 -1996.4601 0 Loop time of 2.35081 on 1 procs for 702 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 = -1996.45764276 -1996.46014363 -1996.46014363 Force two-norm initial, final = 2.89288 7.01606e-11 Force max component initial, final = 2.69113 3.73521e-11 Final line search alpha, max atom move = 1 3.73521e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7852 | 1.7852 | 1.7852 | 0.0 | 75.94 Neigh | 0.28146 | 0.28146 | 0.28146 | 0.0 | 11.97 Comm | 0.10473 | 0.10473 | 0.10473 | 0.0 | 4.46 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.03 Other | | 0.1785 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711984 -1996.7913 -1996.7913 -2258.1397 1302.8852 -1155.6474 -6921.6567 -1996.7913 0 712000 -1996.7993 -1996.7993 -52.348146 -145.65531 -363.91316 352.52404 -1996.7993 0 712100 -1996.8006 -1996.8006 6.5932833 22.103113 -22.88234 20.559077 -1996.8006 0 712200 -1996.8006 -1996.8006 -1.3368285 -2.1369987 -0.93369737 -0.93978947 -1996.8006 0 712300 -1996.8006 -1996.8006 -0.22664134 -0.010420313 -0.066199282 -0.60330441 -1996.8006 0 712400 -1996.8006 -1996.8006 3.0112167 6.7957177 0.87600925 1.3619232 -1996.8006 0 712500 -1996.8006 -1996.8006 -1.7741896 1.3629328 -3.133408 -3.5520938 -1996.8006 0 712600 -1996.8006 -1996.8006 -0.090944155 0.018026036 -0.46557928 0.17472078 -1996.8006 0 712700 -1996.8006 -1996.8006 -0.28369767 -0.41651933 -0.1336524 -0.30092129 -1996.8006 0 712738 -1996.8006 -1996.8006 -0.0084721091 0.14550523 0.082959693 -0.25388125 -1996.8006 0 Loop time of 2.53875 on 1 procs for 754 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 = -1996.79133209 -1996.80064767 -1996.80064767 Force two-norm initial, final = 5.40291 0.000220061 Force max component initial, final = 4.98492 0.000182845 Final line search alpha, max atom move = 1 0.000182845 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.905 | 1.905 | 1.905 | 0.0 | 75.04 Neigh | 0.21763 | 0.21763 | 0.21763 | 0.0 | 8.57 Comm | 0.18979 | 0.18979 | 0.18979 | 0.0 | 7.48 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.03 Other | | 0.2253 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 144 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712738 -1997.285 -1997.285 -3327.256 1619.696 -1679.1824 -9922.2814 -1997.285 0 712800 -1997.3043 -1997.3043 -21.040624 354.62356 -228.35708 -189.38836 -1997.3043 0 712900 -1997.3049 -1997.3049 -3.4330385 1.25324 -4.1010194 -7.451336 -1997.3049 0 713000 -1997.3049 -1997.3049 7.065113 4.4910905 9.2977297 7.4065188 -1997.3049 0 713100 -1997.3049 -1997.3049 6.9760491 9.2940221 3.4569651 8.1771601 -1997.3049 0 713200 -1997.3049 -1997.3049 1.2489271 2.4665036 1.1290852 0.15119254 -1997.3049 0 713300 -1997.3049 -1997.3049 0.15455712 0.43965117 0.2818851 -0.2578649 -1997.3049 0 713323 -1997.3049 -1997.3049 -0.39684418 0.39654958 -1.3294526 -0.25762951 -1997.3049 0 Loop time of 2.07068 on 1 procs for 585 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 = -1997.28504287 -1997.30493974 -1997.30493974 Force two-norm initial, final = 7.73101 0.00119229 Force max component initial, final = 7.14499 0.000957166 Final line search alpha, max atom move = 1 0.000957166 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5699 | 1.5699 | 1.5699 | 0.0 | 75.81 Neigh | 0.32133 | 0.32133 | 0.32133 | 0.0 | 15.52 Comm | 0.069132 | 0.069132 | 0.069132 | 0.0 | 3.34 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.03 Other | | 0.1096 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 144 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713323 -1997.9288 -1997.9288 -4418.7221 2145.0021 -2424.8579 -12976.311 -1997.9288 0 713400 -1997.9621 -1997.9621 11.631525 134.41366 -300.36633 200.84724 -1997.9621 0 713500 -1997.9624 -1997.9624 -32.455696 -36.259142 -143.28287 82.174923 -1997.9624 0 713600 -1997.9625 -1997.9625 -3.2808748 25.469532 -22.790333 -12.521824 -1997.9625 0 713700 -1997.9625 -1997.9625 0.52038555 -1.8253868 2.379054 1.0074895 -1997.9625 0 713800 -1997.9625 -1997.9625 -1.0711231 -4.7426812 -6.3382136 7.8675254 -1997.9625 0 713900 -1997.9625 -1997.9625 0.0086400932 0.09145996 0.010464744 -0.076004425 -1997.9625 0 714000 -1997.9625 -1997.9625 7.8136261e-05 2.5093862e-05 0.00010326263 0.00010605229 -1997.9625 0 714024 -1997.9625 -1997.9625 5.8385468e-05 0.00018351702 -0.00012710353 0.00011874291 -1997.9625 0 Loop time of 2.47708 on 1 procs for 701 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 = -1997.92878659 -1997.96245719 -1997.96245719 Force two-norm initial, final = 10.123 1.83715e-07 Force max component initial, final = 9.34238 1.32083e-07 Final line search alpha, max atom move = 1 1.32083e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8508 | 1.8508 | 1.8508 | 0.0 | 74.72 Neigh | 0.37026 | 0.37026 | 0.37026 | 0.0 | 14.95 Comm | 0.078154 | 0.078154 | 0.078154 | 0.0 | 3.16 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.03 Other | | 0.177 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 184 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714024 -1998.704 -1998.704 -5286.4916 2559.6606 -3022.1783 -15396.957 -1998.704 0 714100 -1998.7512 -1998.7512 -241.57018 -155.77572 13.072388 -582.0072 -1998.7512 0 714200 -1998.7518 -1998.7518 9.9505196 5.8392609 11.552118 12.46018 -1998.7518 0 714300 -1998.7518 -1998.7518 -2.4925093 -2.5492616 -3.1000908 -1.8281757 -1998.7518 0 714400 -1998.7518 -1998.7518 -0.080516484 1.7521615 -2.3810802 0.38736922 -1998.7518 0 714500 -1998.7518 -1998.7518 0.25983401 -0.5605766 1.7515456 -0.41146702 -1998.7518 0 714600 -1998.7518 -1998.7518 0.048423629 0.0532022 0.22156801 -0.12949933 -1998.7518 0 714700 -1998.7518 -1998.7518 0.28397246 0.35649508 0.3667699 0.12865241 -1998.7518 0 714730 -1998.7518 -1998.7518 0.12868025 0.12884058 0.14268828 0.11451191 -1998.7518 0 Loop time of 2.46396 on 1 procs for 706 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.70397738 -1998.75183155 -1998.75183155 Force two-norm initial, final = 12.0284 0.000170823 Force max component initial, final = 11.0823 0.000102678 Final line search alpha, max atom move = 1 0.000102678 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8301 | 1.8301 | 1.8301 | 0.0 | 74.28 Neigh | 0.36646 | 0.36646 | 0.36646 | 0.0 | 14.87 Comm | 0.076946 | 0.076946 | 0.076946 | 0.0 | 3.12 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.03 Other | | 0.1895 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 164 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 : 714730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714730 -1999.5732 -1999.5732 -5973.3987 2954.7978 -3663.6262 -17211.368 -1999.5732 0 714800 -1999.6304 -1999.6304 -442.24211 -913.79088 -598.93477 185.99932 -1999.6304 0 714900 -1999.6324 -1999.6324 -61.633465 -200.08203 85.897569 -70.715932 -1999.6324 0 715000 -1999.6324 -1999.6324 -18.56835 -22.850776 7.3777695 -40.232042 -1999.6324 0 715100 -1999.6324 -1999.6324 -0.13740354 -5.0077584 3.0591161 1.5364316 -1999.6324 0 715200 -1999.6324 -1999.6324 0.26143333 -0.33089139 0.29790044 0.81729093 -1999.6324 0 715300 -1999.6324 -1999.6324 0.34202819 0.52076607 0.46023828 0.045080207 -1999.6324 0 715400 -1999.6324 -1999.6324 0.0052321057 -0.042261852 0.065081809 -0.0071236398 -1999.6324 0 715500 -1999.6324 -1999.6324 2.1239851e-05 2.6635333e-05 2.4070215e-05 1.3014006e-05 -1999.6324 0 715564 -1999.6324 -1999.6324 3.3706008e-08 2.7102314e-09 4.5258746e-08 5.3149046e-08 -1999.6324 0 Loop time of 2.85395 on 1 procs for 834 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 = -1999.57318131 -1999.63243064 -1999.63243064 Force two-norm initial, final = 13.4763 6.88051e-11 Force max component initial, final = 12.3846 3.82458e-11 Final line search alpha, max atom move = 1 3.82458e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.139 | 2.139 | 2.139 | 0.0 | 74.95 Neigh | 0.30131 | 0.30131 | 0.30131 | 0.0 | 10.56 Comm | 0.10954 | 0.10954 | 0.10954 | 0.0 | 3.84 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.03 Other | | 0.3029 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 180 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715564 -2000.4678 -2000.4678 -5776.2521 3529.8089 -3972.2676 -16886.298 -2000.4678 0 715600 -2000.5237 -2000.5237 -729.09545 -1258.5199 -152.93638 -775.83003 -2000.5237 0 715700 -2000.5275 -2000.5275 -20.855611 26.947327 -92.818933 3.3047727 -2000.5275 0 715800 -2000.5276 -2000.5276 3.6357972 -1.5444578 16.761567 -4.3097179 -2000.5276 0 715900 -2000.5276 -2000.5276 -2.8976631 -7.294465 3.0061041 -4.4046286 -2000.5276 0 716000 -2000.5276 -2000.5276 -1.8361578 1.1129906 -2.5219751 -4.099489 -2000.5276 0 716100 -2000.5276 -2000.5276 -0.24905935 -0.62551071 0.30898382 -0.43065117 -2000.5276 0 716200 -2000.5276 -2000.5276 -0.016632587 0.054754196 -0.63291359 0.52826163 -2000.5276 0 716300 -2000.5276 -2000.5276 0.016679947 0.17522783 -0.080705383 -0.04448261 -2000.5276 0 716400 -2000.5276 -2000.5276 0.0019326014 -0.0012906267 0.0077265852 -0.00063815444 -2000.5276 0 716500 -2000.5276 -2000.5276 6.9682694e-06 3.533409e-05 -5.122375e-06 -9.3069072e-06 -2000.5276 0 716600 -2000.5276 -2000.5276 1.2213887e-06 3.7244306e-06 4.5109638e-06 -4.5712283e-06 -2000.5276 0 716700 -2000.5276 -2000.5276 1.7950294e-07 -3.1379386e-07 4.1220116e-07 4.4010152e-07 -2000.5276 0 716728 -2000.5276 -2000.5276 -1.1915323e-08 1.9525684e-09 2.6571893e-08 -6.427043e-08 -2000.5276 0 Loop time of 3.84898 on 1 procs for 1164 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 = -2000.4678268 -2000.52757385 -2000.52757385 Force two-norm initial, final = 13.3888 5.33107e-11 Force max component initial, final = 12.1467 4.62341e-11 Final line search alpha, max atom move = 1 4.62341e-11 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1043 | 3.1043 | 3.1043 | 0.0 | 80.65 Neigh | 0.33275 | 0.33275 | 0.33275 | 0.0 | 8.65 Comm | 0.12229 | 0.12229 | 0.12229 | 0.0 | 3.18 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.03 Other | | 0.2881 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 164 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716728 -2001.2677 -2001.2677 -5160.8927 3800.0568 -4259.5598 -15023.175 -2001.2677 0 716800 -2001.3136 -2001.3136 -983.07538 -1614.9958 -796.36073 -537.8696 -2001.3136 0 716900 -2001.3145 -2001.3145 48.607436 67.127867 30.332079 48.362362 -2001.3145 0 717000 -2001.3145 -2001.3145 -2.5814662 -29.355806 8.1550348 13.456372 -2001.3145 0 717100 -2001.3145 -2001.3145 -0.66900444 -0.27315684 -0.6322315 -1.101625 -2001.3145 0 717172 -2001.3145 -2001.3145 0.20999136 -0.11188596 0.26900442 0.47285562 -2001.3145 0 Loop time of 1.67705 on 1 procs for 444 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 = -2001.26768107 -2001.3145003 -2001.3145003 Force two-norm initial, final = 12.1236 0.000552828 Force max component initial, final = 10.8031 0.000340052 Final line search alpha, max atom move = 1 0.000340052 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1237 | 1.1237 | 1.1237 | 0.0 | 67.00 Neigh | 0.36092 | 0.36092 | 0.36092 | 0.0 | 21.52 Comm | 0.051011 | 0.051011 | 0.051011 | 0.0 | 3.04 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.03 Other | | 0.1409 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 176 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717172 -2001.807 -2001.807 -3336.9698 4020.8462 -4212.1565 -9819.5991 -2001.807 0 717200 -2001.8256 -2001.8256 67.80111 -196.45142 227.06139 172.79335 -2001.8256 0 717300 -2001.8276 -2001.8276 75.840296 279.58682 -93.196811 41.130877 -2001.8276 0 717400 -2001.8276 -2001.8276 -12.531511 -20.784786 -0.71601845 -16.093728 -2001.8276 0 717500 -2001.8276 -2001.8276 3.6022364 -0.44584119 0.56831259 10.684238 -2001.8276 0 717600 -2001.8276 -2001.8276 -1.8500613 -0.5464587 -3.8288933 -1.174832 -2001.8276 0 717700 -2001.8276 -2001.8276 -0.12440427 -0.15971478 -0.18735585 -0.026142169 -2001.8276 0 717800 -2001.8276 -2001.8276 -0.099382464 -0.26589038 0.087373788 -0.1196308 -2001.8276 0 717900 -2001.8276 -2001.8276 -0.00018195514 0.00066446102 -0.0013128209 0.00010249448 -2001.8276 0 718000 -2001.8276 -2001.8276 3.436825e-08 1.6084714e-06 -1.8373937e-06 3.3202704e-07 -2001.8276 0 718049 -2001.8276 -2001.8276 8.5233986e-09 -2.1789509e-08 -1.0031681e-07 1.4767651e-07 -2001.8276 0 Loop time of 2.88891 on 1 procs for 877 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 = -2001.80699177 -2001.82759988 -2001.82759988 Force two-norm initial, final = 8.56479 2.80465e-10 Force max component initial, final = 7.05934 1.06171e-10 Final line search alpha, max atom move = 1 1.06171e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2042 | 2.2042 | 2.2042 | 0.0 | 76.30 Neigh | 0.27705 | 0.27705 | 0.27705 | 0.0 | 9.59 Comm | 0.1083 | 0.1083 | 0.1083 | 0.0 | 3.75 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.03 Other | | 0.2982 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 144 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718049 -2001.8981 -2001.8981 -411.13622 4065.6022 -3721.8676 -1577.1432 -2001.8981 0 718100 -2001.899 -2001.899 -11.173836 -44.651679 11.671227 -0.54105485 -2001.899 0 718200 -2001.899 -2001.899 11.588006 3.9369406 20.44814 10.378938 -2001.899 0 718300 -2001.899 -2001.899 0.069129228 0.93301075 0.42304505 -1.1486681 -2001.899 0 718400 -2001.899 -2001.899 -0.022932714 -0.013721562 -0.026551317 -0.028525264 -2001.899 0 718500 -2001.899 -2001.899 6.4348886e-05 -0.0013615627 0.0010785278 0.00047608154 -2001.899 0 718600 -2001.899 -2001.899 3.7065608e-05 3.7771515e-05 4.0584991e-05 3.2840317e-05 -2001.899 0 718700 -2001.899 -2001.899 1.9888763e-08 -2.2125557e-08 1.4274872e-07 -6.0956877e-08 -2001.899 0 718714 -2001.899 -2001.899 9.0654194e-08 6.1224961e-08 1.1891182e-07 9.1825802e-08 -2001.899 0 Loop time of 2.14907 on 1 procs for 665 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 = -2001.89808658 -2001.89899942 -2001.89899942 Force two-norm initial, final = 4.13994 1.5909e-10 Force max component initial, final = 2.92228 8.54811e-11 Final line search alpha, max atom move = 1 8.54811e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7068 | 1.7068 | 1.7068 | 0.0 | 79.42 Neigh | 0.16802 | 0.16802 | 0.16802 | 0.0 | 7.82 Comm | 0.065093 | 0.065093 | 0.065093 | 0.0 | 3.03 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.03 Other | | 0.2083 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718714 -2001.4257 -2001.4257 3284.131 3683.8627 -2832.3577 9000.888 -2001.4257 0 718800 -2001.4412 -2001.4412 -398.56422 36.025189 -570.07325 -661.64461 -2001.4412 0 718900 -2001.4414 -2001.4414 -4.4115056 -9.5249665 1.6708352 -5.3803856 -2001.4414 0 719000 -2001.4414 -2001.4414 0.64721747 0.5357208 1.3659399 0.039991718 -2001.4414 0 719100 -2001.4414 -2001.4414 -0.077156145 -0.072764555 -0.23568016 0.076976278 -2001.4414 0 719200 -2001.4414 -2001.4414 0.051897078 0.10950092 0.052180156 -0.00598984 -2001.4414 0 719300 -2001.4414 -2001.4414 0.00026658968 0.00018458633 5.9538867e-05 0.00055564386 -2001.4414 0 719400 -2001.4414 -2001.4414 7.7257307e-06 3.2848343e-05 1.3063831e-05 -2.2734982e-05 -2001.4414 0 719424 -2001.4414 -2001.4414 -3.1560883e-05 -2.9031347e-05 -3.4762358e-05 -3.0888943e-05 -2001.4414 0 Loop time of 2.16298 on 1 procs for 710 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 = -2001.42574835 -2001.44140997 -2001.44140997 Force two-norm initial, final = 7.6223 3.98938e-08 Force max component initial, final = 6.46954 2.49922e-08 Final line search alpha, max atom move = 1 2.49922e-08 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4937 | 1.4937 | 1.4937 | 0.0 | 69.06 Neigh | 0.33166 | 0.33166 | 0.33166 | 0.0 | 15.33 Comm | 0.083853 | 0.083853 | 0.083853 | 0.0 | 3.88 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.04 Other | | 0.2528 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 157 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719424 -2000.4378 -2000.4378 6916.4458 2925.1854 -1799.2089 19623.361 -2000.4378 0 719500 -2000.5063 -2000.5063 -450.86435 -333.64232 -450.06118 -568.88955 -2000.5063 0 719600 -2000.5071 -2000.5071 -265.63978 -405.00469 109.18708 -501.10173 -2000.5071 0 719700 -2000.5071 -2000.5071 -72.632071 -58.310825 -73.598635 -85.986752 -2000.5071 0 719800 -2000.5071 -2000.5071 0.088176992 0.7675644 8.0094855 -8.5125189 -2000.5071 0 719900 -2000.5071 -2000.5071 -2.2532408 -4.2989727 -1.9468113 -0.51393837 -2000.5071 0 720000 -2000.5071 -2000.5071 -1.4803494 -2.1346777 -1.3356842 -0.97068625 -2000.5071 0 720095 -2000.5071 -2000.5071 -0.035980062 -0.053273379 0.031774751 -0.086441558 -2000.5071 0 Loop time of 1.46176 on 1 procs for 671 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 = -2000.43778398 -2000.50713902 -2000.50713902 Force two-norm initial, final = 15.1307 0.000126336 Force max component initial, final = 14.1068 6.21361e-05 Final line search alpha, max atom move = 1 6.21361e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0432 | 1.0432 | 1.0432 | 0.0 | 71.36 Neigh | 0.2257 | 0.2257 | 0.2257 | 0.0 | 15.44 Comm | 0.054271 | 0.054271 | 0.054271 | 0.0 | 3.71 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.05 Other | | 0.1377 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 198 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720095 -1999.1249 -1999.1249 9605.9703 1789.3967 -740.57903 27769.093 -1999.1249 0 720100 -1999.21 -1999.21 -15549.471 -13378.506 -14473.403 -18796.504 -1999.21 0 720200 -1999.2545 -1999.2545 -104.50611 -95.120298 73.776775 -292.17481 -1999.2545 0 720300 -1999.2557 -1999.2557 16.876266 -20.708002 43.987339 27.349462 -1999.2557 0 720400 -1999.2557 -1999.2557 3.2967171 -36.02301 25.396995 20.516166 -1999.2557 0 720500 -1999.2557 -1999.2557 -4.7590706 5.5146603 -13.937834 -5.8540378 -1999.2557 0 720600 -1999.2557 -1999.2557 -1.1239367 1.6030477 -3.0278981 -1.9469597 -1999.2557 0 720658 -1999.2557 -1999.2557 0.0079448026 0.36608999 0.022347746 -0.36460333 -1999.2557 0 Loop time of 2.15472 on 1 procs for 563 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 = -1999.12494046 -1999.25569912 -1999.25569912 Force two-norm initial, final = 21.1456 0.000410218 Force max component initial, final = 19.9689 0.000263401 Final line search alpha, max atom move = 1 0.000263401 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4971 | 1.4971 | 1.4971 | 0.0 | 69.48 Neigh | 0.4425 | 0.4425 | 0.4425 | 0.0 | 20.54 Comm | 0.047801 | 0.047801 | 0.047801 | 0.0 | 2.22 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.03 Other | | 0.1664 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 196 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720658 -1997.7014 -1997.7014 10695.45 418.30691 -29.553324 31697.595 -1997.7014 0 720700 -1997.8579 -1997.8579 1079.4134 -743.16986 613.98392 3367.4262 -1997.8579 0 720800 -1997.8676 -1997.8676 -3.8512874 304.69711 -49.411785 -266.83919 -1997.8676 0 720900 -1997.8678 -1997.8678 -50.213161 -116.82701 -30.966867 -2.8456045 -1997.8678 0 721000 -1997.8678 -1997.8678 4.8855633 11.807134 -9.8630261 12.712582 -1997.8678 0 721100 -1997.8678 -1997.8678 -1.2394301 -3.8360064 3.9391327 -3.8214165 -1997.8678 0 721200 -1997.8678 -1997.8678 -0.027833586 0.021647753 -0.11103758 0.0058890672 -1997.8678 0 721300 -1997.8678 -1997.8678 -0.02804926 0.034117406 -0.015446095 -0.10281909 -1997.8678 0 721400 -1997.8678 -1997.8678 -0.00060781246 0.00087937552 -0.0021259731 -0.00057683978 -1997.8678 0 721500 -1997.8678 -1997.8678 -3.2884875e-07 -1.3179619e-06 3.7358163e-07 -4.2166018e-08 -1997.8678 0 721505 -1997.8678 -1997.8678 1.1275905e-07 1.9154162e-08 5.29333e-08 2.6618969e-07 -1997.8678 0 Loop time of 2.53049 on 1 procs for 847 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.70137592 -1997.86778329 -1997.86778329 Force two-norm initial, final = 24.0891 2.46941e-10 Force max component initial, final = 22.8041 1.91489e-10 Final line search alpha, max atom move = 1 1.91489e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6694 | 1.6694 | 1.6694 | 0.0 | 65.97 Neigh | 0.48295 | 0.48295 | 0.48295 | 0.0 | 19.09 Comm | 0.081487 | 0.081487 | 0.081487 | 0.0 | 3.22 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.04 Other | | 0.2954 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 210 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721505 -1996.3145 -1996.3145 10876.821 -424.67594 376.27781 32678.86 -1996.3145 0 721600 -1996.4858 -1996.4858 -79.884716 20.265399 -206.54036 -53.379185 -1996.4858 0 721700 -1996.4861 -1996.4861 -4.1092047 -0.018933056 -0.01116035 -12.297521 -1996.4861 0 721800 -1996.4861 -1996.4861 1.5676688 9.7348998 -16.52395 11.492057 -1996.4861 0 721900 -1996.4861 -1996.4861 0.94487914 0.5930381 1.2700134 0.9715859 -1996.4861 0 722000 -1996.4861 -1996.4861 0.1800606 0.21422391 0.23072989 0.095228008 -1996.4861 0 722100 -1996.4861 -1996.4861 0.20724464 0.23002606 0.094511138 0.29719674 -1996.4861 0 722200 -1996.4861 -1996.4861 0.17832817 0.12128892 0.35774582 0.055949785 -1996.4861 0 722300 -1996.4861 -1996.4861 -0.015898555 0.00020955423 -0.024885291 -0.023019928 -1996.4861 0 722400 -1996.4861 -1996.4861 -0.0020449643 -0.0042045468 -0.0010812767 -0.00084906935 -1996.4861 0 722500 -1996.4861 -1996.4861 -3.6516899e-06 5.5323625e-05 -1.0135849e-05 -5.6142846e-05 -1996.4861 0 722600 -1996.4861 -1996.4861 2.4448007e-07 4.4926529e-07 -3.8334139e-07 6.6751631e-07 -1996.4861 0 722661 -1996.4861 -1996.4861 -3.3038527e-08 -2.1071384e-08 -4.6389661e-08 -3.1654536e-08 -1996.4861 0 Loop time of 3.59627 on 1 procs for 1156 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 = -1996.31450915 -1996.48612036 -1996.48612036 Force two-norm initial, final = 24.8048 5.53171e-11 Force max component initial, final = 23.5222 3.34072e-11 Final line search alpha, max atom move = 1 3.34072e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8466 | 2.8466 | 2.8466 | 0.0 | 79.15 Neigh | 0.29152 | 0.29152 | 0.29152 | 0.0 | 8.11 Comm | 0.090966 | 0.090966 | 0.090966 | 0.0 | 2.53 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.04 Other | | 0.3656 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 204 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722661 -1995.042 -1995.042 10253.196 -1091.612 637.63388 31213.568 -1995.042 0 722700 -1995.1897 -1995.1897 2166.6172 1944.1789 2839.2797 1716.3932 -1995.1897 0 722800 -1995.1965 -1995.1965 110.18324 89.982748 131.37205 109.19494 -1995.1965 0 722900 -1995.1968 -1995.1968 -6.5860826 3.8499697 -8.8230975 -14.78512 -1995.1968 0 723000 -1995.1968 -1995.1968 -13.574719 12.566634 -37.756007 -15.534785 -1995.1968 0 723100 -1995.1968 -1995.1968 1.4015539 14.486317 -26.808544 16.526889 -1995.1968 0 723200 -1995.1968 -1995.1968 0.021820748 0.22241237 0.023309603 -0.18025973 -1995.1968 0 723300 -1995.1968 -1995.1968 0.06549255 0.10002402 0.11286663 -0.016413004 -1995.1968 0 723400 -1995.1968 -1995.1968 0.00038595815 0.00034383474 0.00021833999 0.00059569972 -1995.1968 0 723500 -1995.1968 -1995.1968 1.9678789e-05 1.2056194e-05 1.4156235e-05 3.2823938e-05 -1995.1968 0 723527 -1995.1968 -1995.1968 2.7026002e-06 7.8762998e-07 6.5245111e-06 7.956594e-07 -1995.1968 0 Loop time of 3.03141 on 1 procs for 866 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 = -1995.04202468 -1995.19679256 -1995.19679256 Force two-norm initial, final = 23.684 4.84652e-09 Force max component initial, final = 22.4795 4.70105e-09 Final line search alpha, max atom move = 1 4.70105e-09 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.138 | 2.138 | 2.138 | 0.0 | 70.53 Neigh | 0.43302 | 0.43302 | 0.43302 | 0.0 | 14.28 Comm | 0.19675 | 0.19675 | 0.19675 | 0.0 | 6.49 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.03 Other | | 0.2624 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 210 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723527 -1994.8309 -1994.8309 2685.4813 637.71693 -836.19392 8254.9209 -1994.8309 0 723600 -1994.8424 -1994.8424 149.93749 -56.603742 55.701582 450.71464 -1994.8424 0 723700 -1994.8424 -1994.8424 -9.1396654 -18.853382 -10.623583 2.0579687 -1994.8424 0 723800 -1994.8424 -1994.8424 4.210369 3.2472346 5.6110894 3.7727829 -1994.8424 0 723900 -1994.8424 -1994.8424 0.95343416 1.0322473 2.6259138 -0.79785863 -1994.8424 0 724000 -1994.8424 -1994.8424 -0.0084179571 0.0035852373 0.013477146 -0.042316255 -1994.8424 0 724100 -1994.8424 -1994.8424 -2.2499297e-05 -4.3295802e-05 -2.3266725e-05 -9.3536286e-07 -1994.8424 0 724200 -1994.8424 -1994.8424 -5.7502534e-07 -3.8188845e-07 -8.5503628e-07 -4.8815128e-07 -1994.8424 0 724300 -1994.8424 -1994.8424 3.4115529e-07 1.6038845e-07 2.7521857e-07 5.8785885e-07 -1994.8424 0 724374 -1994.8424 -1994.8424 4.7691692e-08 1.4410806e-07 2.3828026e-08 -2.4861012e-08 -1994.8424 0 Loop time of 2.76404 on 1 procs for 847 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 = -1994.83088679 -1994.84241608 -1994.84241608 Force two-norm initial, final = 6.29118 1.08561e-10 Force max component initial, final = 5.94822 1.03854e-10 Final line search alpha, max atom move = 1 1.03854e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1746 | 2.1746 | 2.1746 | 0.0 | 78.68 Neigh | 0.2124 | 0.2124 | 0.2124 | 0.0 | 7.68 Comm | 0.10871 | 0.10871 | 0.10871 | 0.0 | 3.93 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.03 Other | | 0.2672 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724374 -1993.562 -1993.562 9380.619 -1231.2143 437.37481 28935.696 -1993.562 0 724400 -1993.683 -1993.683 552.38315 661.88519 399.0629 596.20135 -1993.683 0 724500 -1993.6918 -1993.6918 34.111482 145.88374 -201.12738 157.57809 -1993.6918 0 724600 -1993.6919 -1993.6919 34.181722 -11.824151 77.080631 37.288687 -1993.6919 0 724700 -1993.6919 -1993.6919 -17.367476 -14.569362 -11.619522 -25.913542 -1993.6919 0 724800 -1993.6919 -1993.6919 6.8860839 13.041206 -0.23903422 7.8560796 -1993.6919 0 724900 -1993.6919 -1993.6919 9.7795433 6.6174441 12.269922 10.451264 -1993.6919 0 725000 -1993.6919 -1993.6919 -0.19534412 -0.068770961 -0.31045167 -0.20680971 -1993.6919 0 725100 -1993.6919 -1993.6919 -0.22845062 -0.23328794 -0.27177885 -0.18028508 -1993.6919 0 725200 -1993.6919 -1993.6919 0.006930966 0.0094037506 0.0015137893 0.0098753582 -1993.6919 0 725300 -1993.6919 -1993.6919 2.6627937e-05 1.7704253e-05 7.1532739e-05 -9.3531799e-06 -1993.6919 0 725400 -1993.6919 -1993.6919 1.7370246e-06 3.0604042e-06 1.4435744e-06 7.0709526e-07 -1993.6919 0 725445 -1993.6919 -1993.6919 -8.0339132e-07 -8.8958394e-07 -3.0111838e-07 -1.2194716e-06 -1993.6919 0 Loop time of 3.59155 on 1 procs for 1071 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 = -1993.56199386 -1993.69188665 -1993.69188665 Force two-norm initial, final = 21.9154 1.11534e-09 Force max component initial, final = 20.8532 8.78829e-10 Final line search alpha, max atom move = 1 8.78829e-10 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5985 | 2.5985 | 2.5985 | 0.0 | 72.35 Neigh | 0.47174 | 0.47174 | 0.47174 | 0.0 | 13.13 Comm | 0.12036 | 0.12036 | 0.12036 | 0.0 | 3.35 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.03 Other | | 0.3995 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 211 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725445 -1992.6105 -1992.6105 7892.1141 -1605.5043 518.15447 24763.692 -1992.6105 0 725500 -1992.7051 -1992.7051 -701.18769 -2812.5024 1036.7523 -327.81303 -1992.7051 0 725600 -1992.7075 -1992.7075 -143.28081 -127.74734 7.85434 -309.94942 -1992.7075 0 725700 -1992.7076 -1992.7076 -155.41803 -108.69311 -168.35508 -189.20591 -1992.7076 0 725800 -1992.7076 -1992.7076 20.093605 -25.784235 29.461421 56.603629 -1992.7076 0 725900 -1992.7076 -1992.7076 11.836945 9.5442819 22.972156 2.9943964 -1992.7076 0 726000 -1992.7076 -1992.7076 0.70806885 1.0666317 0.58597739 0.47159744 -1992.7076 0 726100 -1992.7076 -1992.7076 -0.0067023815 -0.012636453 -0.0036806244 -0.0037900667 -1992.7076 0 726200 -1992.7076 -1992.7076 1.8381955e-05 1.7056856e-05 2.0357749e-05 1.773126e-05 -1992.7076 0 726269 -1992.7076 -1992.7076 -3.0654224e-08 -4.5224451e-09 6.2416757e-08 -1.4985698e-07 -1992.7076 0 Loop time of 2.69389 on 1 procs for 824 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.61046986 -1992.70756141 -1992.70756141 Force two-norm initial, final = 18.7846 2.24743e-10 Force max component initial, final = 17.8557 1.08052e-10 Final line search alpha, max atom move = 1 1.08052e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9253 | 1.9253 | 1.9253 | 0.0 | 71.47 Neigh | 0.45453 | 0.45453 | 0.45453 | 0.0 | 16.87 Comm | 0.10035 | 0.10035 | 0.10035 | 0.0 | 3.73 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.03 Other | | 0.2126 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 221 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726269 -1991.8203 -1991.8203 6571.1075 -1514.4511 443.91218 20783.861 -1991.8203 0 726300 -1991.8831 -1991.8831 -326.00482 -850.27857 -860.52891 732.79303 -1991.8831 0 726400 -1991.8891 -1991.8891 107.04429 117.72831 93.841261 109.5633 -1991.8891 0 726500 -1991.8892 -1991.8892 2.8311755 -18.6084 16.039646 11.06228 -1991.8892 0 726600 -1991.8892 -1991.8892 -2.1600912 -4.0965239 -0.23154467 -2.1522051 -1991.8892 0 726700 -1991.8892 -1991.8892 -0.17419484 -0.23513682 -0.017535268 -0.26991244 -1991.8892 0 726800 -1991.8892 -1991.8892 -0.00052126668 0.0018483905 -0.0015200403 -0.0018921503 -1991.8892 0 726900 -1991.8892 -1991.8892 -0.00011700606 -2.9535313e-05 -0.00021674422 -0.00010473865 -1991.8892 0 727000 -1991.8892 -1991.8892 -2.1732379e-06 7.4180235e-06 3.8913854e-06 -1.7829123e-05 -1991.8892 0 727100 -1991.8892 -1991.8892 1.925181e-07 3.1268775e-07 1.2777585e-07 1.3709071e-07 -1991.8892 0 727108 -1991.8892 -1991.8892 9.3277424e-08 1.1433762e-07 5.6387443e-08 1.0910721e-07 -1991.8892 0 Loop time of 2.739 on 1 procs for 839 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 = -1991.82032237 -1991.88921002 -1991.88921002 Force two-norm initial, final = 15.7633 1.44749e-10 Force max component initial, final = 14.9927 8.25136e-11 Final line search alpha, max atom move = 1 8.25136e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9826 | 1.9826 | 1.9826 | 0.0 | 72.39 Neigh | 0.34646 | 0.34646 | 0.34646 | 0.0 | 12.65 Comm | 0.13297 | 0.13297 | 0.13297 | 0.0 | 4.85 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.03 Other | | 0.2758 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 170 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727108 -1991.1869 -1991.1869 5144.1293 -1496.9287 306.51706 16622.8 -1991.1869 0 727200 -1991.2317 -1991.2317 -573.64158 -780.98934 -548.42628 -391.50914 -1991.2317 0 727300 -1991.2318 -1991.2318 -0.82476762 19.814019 -5.7685696 -16.519753 -1991.2318 0 727400 -1991.2318 -1991.2318 -0.28499279 -1.225013 2.8124268 -2.4423922 -1991.2318 0 727500 -1991.2318 -1991.2318 2.7169718 4.3714203 0.4836298 3.2958654 -1991.2318 0 727600 -1991.2318 -1991.2318 1.1987013 1.5817424 -0.28679575 2.3011574 -1991.2318 0 727700 -1991.2318 -1991.2318 -0.2339467 -0.26679555 -0.38728431 -0.047760241 -1991.2318 0 727800 -1991.2318 -1991.2318 0.022292713 -0.19419259 -0.21791196 0.47898269 -1991.2318 0 727900 -1991.2318 -1991.2318 0.0022356982 0.0012387891 0.0052308702 0.00023743532 -1991.2318 0 728000 -1991.2318 -1991.2318 1.9152602e-05 5.8975755e-06 1.5417732e-05 3.6142498e-05 -1991.2318 0 728100 -1991.2318 -1991.2318 2.4052299e-07 2.235691e-07 5.7248423e-07 -7.4484376e-08 -1991.2318 0 728157 -1991.2318 -1991.2318 3.5963603e-08 -5.7966261e-08 2.0485445e-08 1.4537162e-07 -1991.2318 0 Loop time of 3.38044 on 1 procs for 1049 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 = -1991.18686121 -1991.23184284 -1991.23184284 Force two-norm initial, final = 12.6243 1.36786e-10 Force max component initial, final = 11.9956 1.04905e-10 Final line search alpha, max atom move = 1 1.04905e-10 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6449 | 2.6449 | 2.6449 | 0.0 | 78.24 Neigh | 0.29523 | 0.29523 | 0.29523 | 0.0 | 8.73 Comm | 0.13534 | 0.13534 | 0.13534 | 0.0 | 4.00 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.03 Other | | 0.3035 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 154 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728157 -1990.7035 -1990.7035 3970.3147 -1151.5658 286.64254 12775.867 -1990.7035 0 728200 -1990.7291 -1990.7291 248.64397 95.003251 426.3213 224.60735 -1990.7291 0 728300 -1990.7302 -1990.7302 32.997871 11.213573 35.301556 52.478484 -1990.7302 0 728400 -1990.7302 -1990.7302 -7.0875363 -33.757497 7.6581362 4.8367518 -1990.7302 0 728500 -1990.7302 -1990.7302 -3.0450814 -10.844081 8.2639488 -6.5551119 -1990.7302 0 728600 -1990.7302 -1990.7302 1.5356405 0.52150318 3.451376 0.63404224 -1990.7302 0 728700 -1990.7302 -1990.7302 -0.038698009 0.35337143 -0.52466092 0.05519546 -1990.7302 0 728800 -1990.7302 -1990.7302 -0.0011645264 -0.031151456 -0.0060529089 0.033710786 -1990.7302 0 728900 -1990.7302 -1990.7302 0.0018962643 0.0015947657 0.0027948896 0.0012991375 -1990.7302 0 729000 -1990.7302 -1990.7302 -2.7522856e-09 -2.3658147e-08 -5.974824e-08 7.514953e-08 -1990.7302 0 729020 -1990.7302 -1990.7302 2.6393928e-07 3.2115991e-07 3.3108906e-07 1.3956887e-07 -1990.7302 0 Loop time of 2.9267 on 1 procs for 863 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 = -1990.70345006 -1990.73019315 -1990.73019315 Force two-norm initial, final = 9.69597 3.93321e-10 Force max component initial, final = 9.22236 2.39052e-10 Final line search alpha, max atom move = 1 2.39052e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1942 | 2.1942 | 2.1942 | 0.0 | 74.97 Neigh | 0.33254 | 0.33254 | 0.33254 | 0.0 | 11.36 Comm | 0.10699 | 0.10699 | 0.10699 | 0.0 | 3.66 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.03 Other | | 0.2918 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 156 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729020 -1990.3645 -1990.3645 2784.7584 -871.24835 258.08831 8967.4352 -1990.3645 0 729100 -1990.3777 -1990.3777 42.130588 5.6177736 40.708131 80.065859 -1990.3777 0 729200 -1990.3778 -1990.3778 -13.358888 24.403399 -47.630402 -16.849662 -1990.3778 0 729300 -1990.3778 -1990.3778 1.5521685 4.8313438 -8.8746618 8.6998234 -1990.3778 0 729400 -1990.3778 -1990.3778 -0.91093458 -2.3053252 -1.009688 0.58220948 -1990.3778 0 729500 -1990.3778 -1990.3778 -0.13817627 -0.03811713 0.24743225 -0.62384393 -1990.3778 0 729600 -1990.3778 -1990.3778 -0.02593693 -0.11074055 0.0068360953 0.026093663 -1990.3778 0 729633 -1990.3778 -1990.3778 -0.10663604 -0.42750818 0.046450775 0.061149291 -1990.3778 0 Loop time of 1.69411 on 1 procs for 613 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 = -1990.36445401 -1990.37779856 -1990.37779856 Force two-norm initial, final = 6.80779 0.000333354 Force max component initial, final = 6.47479 0.000308734 Final line search alpha, max atom move = 1 0.000308734 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2838 | 1.2838 | 1.2838 | 0.0 | 75.78 Neigh | 0.22909 | 0.22909 | 0.22909 | 0.0 | 13.52 Comm | 0.049293 | 0.049293 | 0.049293 | 0.0 | 2.91 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.010675 | 0.010675 | 0.010675 | 0.0 | 0.63 Other | | 0.1212 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729633 -1990.1647 -1990.1647 1629.7062 -495.24504 125.23597 5259.1275 -1990.1647 0 729700 -1990.1692 -1990.1692 -30.115087 178.97648 -320.40152 51.079784 -1990.1692 0 729800 -1990.1693 -1990.1693 8.1558819 5.3206697 6.2541463 12.89283 -1990.1693 0 729900 -1990.1693 -1990.1693 0.08590846 1.2509891 -0.48522402 -0.50803975 -1990.1693 0 730000 -1990.1693 -1990.1693 -0.0050138964 -0.20738716 -0.23813813 0.43048359 -1990.1693 0 730100 -1990.1693 -1990.1693 -0.046398732 0.041636039 -0.025738496 -0.15509374 -1990.1693 0 730166 -1990.1693 -1990.1693 -0.002092359 -0.051748711 -0.027775566 0.0732472 -1990.1693 0 Loop time of 1.50131 on 1 procs for 533 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 = -1990.16465331 -1990.16931599 -1990.16931599 Force two-norm initial, final = 3.99023 7.52351e-05 Force max component initial, final = 3.79793 5.28963e-05 Final line search alpha, max atom move = 1 5.28963e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0634 | 1.0634 | 1.0634 | 0.0 | 70.83 Neigh | 0.25512 | 0.25512 | 0.25512 | 0.0 | 16.99 Comm | 0.067904 | 0.067904 | 0.067904 | 0.0 | 4.52 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.04 Other | | 0.1142 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62485 ave 62485 max 62485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62485 Ave neighs/atom = 538.664 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730166 -1990.1029 -1990.1029 558.73266 -60.205866 41.242206 1695.1616 -1990.1029 0 730200 -1990.1033 -1990.1033 -130.54052 -15.306291 -175.42235 -200.89293 -1990.1033 0 730300 -1990.1034 -1990.1034 -1.3341584 -1.0782944 -1.5852219 -1.3389588 -1990.1034 0 730400 -1990.1034 -1990.1034 0.92347616 1.45936 -0.90437242 2.2154409 -1990.1034 0 730500 -1990.1034 -1990.1034 0.68933327 1.0736162 1.4502502 -0.45586656 -1990.1034 0 730600 -1990.1034 -1990.1034 -0.1625287 -0.26023352 -0.1802156 -0.047136981 -1990.1034 0 730700 -1990.1034 -1990.1034 2.5499623e-06 -0.0013952631 0.0019048242 -0.00050191117 -1990.1034 0 730800 -1990.1034 -1990.1034 2.0852672e-05 -4.0339986e-05 2.3719245e-06 0.00010052608 -1990.1034 0 730900 -1990.1034 -1990.1034 2.161398e-07 3.5598904e-07 1.9595496e-07 9.6475411e-08 -1990.1034 0 730994 -1990.1034 -1990.1034 -2.3065046e-08 8.3596839e-08 -3.3318494e-08 -1.1947348e-07 -1990.1034 0 Loop time of 2.53896 on 1 procs for 828 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 = -1990.1028694 -1990.10335479 -1990.10335479 Force two-norm initial, final = 1.28026 1.16622e-10 Force max component initial, final = 1.22431 8.62882e-11 Final line search alpha, max atom move = 1 8.62882e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9988 | 1.9988 | 1.9988 | 0.0 | 78.73 Neigh | 0.10993 | 0.10993 | 0.10993 | 0.0 | 4.33 Comm | 0.1054 | 0.1054 | 0.1054 | 0.0 | 4.15 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.03 Other | | 0.3237 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 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 : 730994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730994 -1990.1777 -1990.1777 -522.05006 245.39013 -14.894364 -1796.6459 -1990.1777 0 731000 -1990.1781 -1990.1781 -643.93869 -422.74081 -916.13708 -592.93819 -1990.1781 0 731100 -1990.1783 -1990.1783 -60.469519 -64.201907 -95.704954 -21.501697 -1990.1783 0 731200 -1990.1783 -1990.1783 2.8721038 -0.39189546 9.0053911 0.0028156548 -1990.1783 0 731300 -1990.1783 -1990.1783 0.23343237 0.1579728 0.054893704 0.48743059 -1990.1783 0 731400 -1990.1783 -1990.1783 -0.018945103 0.0060227009 -0.039027002 -0.023831007 -1990.1783 0 731500 -1990.1783 -1990.1783 -0.014112251 -0.0042268551 -0.023669544 -0.014440353 -1990.1783 0 731600 -1990.1783 -1990.1783 -0.00045828792 -0.0011517976 0.00022101418 -0.00044408033 -1990.1783 0 731700 -1990.1783 -1990.1783 -0.00028644174 -0.00028581239 -0.00029088979 -0.00028262305 -1990.1783 0 731800 -1990.1783 -1990.1783 -5.7514334e-07 -6.5788986e-07 -5.0843286e-07 -5.591073e-07 -1990.1783 0 731833 -1990.1783 -1990.1783 4.1595783e-08 5.0493768e-09 8.7655701e-08 3.208227e-08 -1990.1783 0 Loop time of 2.14467 on 1 procs for 839 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 = -1990.17768178 -1990.1782526 -1990.1782526 Force two-norm initial, final = 1.36986 9.15811e-11 Force max component initial, final = 1.29765 6.33083e-11 Final line search alpha, max atom move = 1 6.33083e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7585 | 1.7585 | 1.7585 | 0.0 | 82.00 Neigh | 0.11558 | 0.11558 | 0.11558 | 0.0 | 5.39 Comm | 0.061711 | 0.061711 | 0.061711 | 0.0 | 2.88 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.04 Other | | 0.2077 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62477 ave 62477 max 62477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62477 Ave neighs/atom = 538.595 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 : 731833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731833 -1990.3895 -1990.3895 -1622.134 479.97879 -119.22458 -5227.1561 -1990.3895 0 731900 -1990.3942 -1990.3942 -37.168711 -129.25389 289.22536 -271.4776 -1990.3942 0 732000 -1990.3943 -1990.3943 -4.055849 -11.121298 0.12070439 -1.166953 -1990.3943 0 732100 -1990.3943 -1990.3943 1.9918828 1.183258 2.2120313 2.580359 -1990.3943 0 732200 -1990.3943 -1990.3943 1.0876536 1.6960627 1.1233475 0.44355047 -1990.3943 0 732231 -1990.3943 -1990.3943 0.17708834 0.080777748 0.12761373 0.32287355 -1990.3943 0 Loop time of 1.43586 on 1 procs for 398 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 = -1990.38945242 -1990.39431287 -1990.39431287 Force two-norm initial, final = 3.96456 0.000384344 Force max component initial, final = 3.77524 0.00023319 Final line search alpha, max atom move = 1 0.00023319 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0449 | 1.0449 | 1.0449 | 0.0 | 72.77 Neigh | 0.2256 | 0.2256 | 0.2256 | 0.0 | 15.71 Comm | 0.0879 | 0.0879 | 0.0879 | 0.0 | 6.12 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.03 Other | | 0.07687 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 Neighbor list builds = 124 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 : 732231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732231 -1990.7415 -1990.7415 -2618.6162 866.82319 -199.19168 -8523.48 -1990.7415 0 732300 -1990.7545 -1990.7545 68.069245 141.68778 -12.837013 75.356966 -1990.7545 0 732400 -1990.7547 -1990.7547 -7.5943404 -40.16372 -14.555802 31.936501 -1990.7547 0 732500 -1990.7547 -1990.7547 2.0765508 1.3642096 7.3063618 -2.440919 -1990.7547 0 732600 -1990.7547 -1990.7547 -0.81082126 -0.93092817 -3.3623293 1.8607937 -1990.7547 0 732700 -1990.7547 -1990.7547 -0.52743668 -0.27591552 -0.69130776 -0.61508675 -1990.7547 0 732800 -1990.7547 -1990.7547 0.44453745 0.28052135 0.62907337 0.42401763 -1990.7547 0 732900 -1990.7547 -1990.7547 -0.083380627 0.034616842 -0.12527649 -0.15948224 -1990.7547 0 733000 -1990.7547 -1990.7547 -9.2117442e-05 -0.00022200069 0.00017566938 -0.00023002101 -1990.7547 0 733100 -1990.7547 -1990.7547 1.3795328e-06 -2.8464143e-06 5.2122083e-06 1.7728044e-06 -1990.7547 0 733155 -1990.7547 -1990.7547 8.0398689e-08 -4.2907864e-09 4.3353489e-08 2.0213336e-07 -1990.7547 0 Loop time of 3.14839 on 1 procs for 924 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 = -1990.74145632 -1990.75469133 -1990.75469133 Force two-norm initial, final = 6.47284 2.20362e-10 Force max component initial, final = 6.1553 1.45972e-10 Final line search alpha, max atom move = 1 1.45972e-10 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4636 | 2.4636 | 2.4636 | 0.0 | 78.25 Neigh | 0.32115 | 0.32115 | 0.32115 | 0.0 | 10.20 Comm | 0.076534 | 0.076534 | 0.076534 | 0.0 | 2.43 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.03 Other | | 0.2859 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62461 ave 62461 max 62461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62461 Ave neighs/atom = 538.457 Neighbor list builds = 152 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733155 -1991.2384 -1991.2384 -3675.3552 942.48385 -176.74579 -11791.804 -1991.2384 0 733200 -1991.2628 -1991.2628 -603.63616 -1564.9527 182.16617 -428.12194 -1991.2628 0 733300 -1991.2642 -1991.2642 -58.013366 156.78762 -212.41422 -118.41349 -1991.2642 0 733400 -1991.2643 -1991.2643 -17.791273 21.054384 -27.813981 -46.614223 -1991.2643 0 733500 -1991.2643 -1991.2643 -0.37545422 -2.1592385 -3.1779015 4.2107773 -1991.2643 0 733600 -1991.2643 -1991.2643 -0.017411172 -0.23564883 -0.18564142 0.36905673 -1991.2643 0 733700 -1991.2643 -1991.2643 -0.24858233 -0.50063134 -0.35051213 0.10539646 -1991.2643 0 733800 -1991.2643 -1991.2643 0.089924572 0.029290082 0.11910022 0.12138341 -1991.2643 0 733900 -1991.2643 -1991.2643 -0.0013184759 -0.0010226492 -0.00085290554 -0.002079873 -1991.2643 0 734000 -1991.2643 -1991.2643 -6.6787428e-07 -2.6029365e-07 2.998705e-07 -2.0431997e-06 -1991.2643 0 734100 -1991.2643 -1991.2643 -5.8793843e-08 1.5180864e-08 -4.0227242e-08 -1.5133515e-07 -1991.2643 0 734165 -1991.2643 -1991.2643 3.5928427e-08 3.4927466e-08 4.3845309e-08 2.9012505e-08 -1991.2643 0 Loop time of 3.53219 on 1 procs for 1010 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 = -1991.23844557 -1991.26427671 -1991.26427671 Force two-norm initial, final = 8.9388 5.0026e-11 Force max component initial, final = 8.51404 3.16505e-11 Final line search alpha, max atom move = 1 3.16505e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5709 | 2.5709 | 2.5709 | 0.0 | 72.79 Neigh | 0.37594 | 0.37594 | 0.37594 | 0.0 | 10.64 Comm | 0.14628 | 0.14628 | 0.14628 | 0.0 | 4.14 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.03 Other | | 0.4378 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62485 ave 62485 max 62485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62485 Ave neighs/atom = 538.664 Neighbor list builds = 195 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 : 734165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734165 -1991.8859 -1991.8859 -4726.1414 1166.7775 -332.5336 -15012.668 -1991.8859 0 734200 -1991.925 -1991.925 -433.54911 -465.50392 794.26501 -1629.4084 -1991.925 0 734300 -1991.9284 -1991.9284 -61.245429 -0.98380264 9.0015946 -191.75408 -1991.9284 0 734400 -1991.9287 -1991.9287 -34.243903 -55.382648 9.2402594 -56.589319 -1991.9287 0 734500 -1991.9287 -1991.9287 -8.7928174 10.080098 -52.203849 15.745299 -1991.9287 0 734600 -1991.9287 -1991.9287 -8.8879192 -7.489075 -5.1456073 -14.029075 -1991.9287 0 734700 -1991.9287 -1991.9287 0.32078595 -1.2591237 0.21075358 2.010728 -1991.9287 0 734800 -1991.9287 -1991.9287 -0.18012291 -0.24023623 -0.12957987 -0.17055262 -1991.9287 0 734900 -1991.9287 -1991.9287 0.0094316604 0.011977361 0.080633064 -0.064315444 -1991.9287 0 735000 -1991.9287 -1991.9287 0.00010374077 -0.0021186586 0.001469264 0.00096061688 -1991.9287 0 735100 -1991.9287 -1991.9287 1.6443194e-06 -5.6656553e-06 9.2263365e-06 1.3722771e-06 -1991.9287 0 735200 -1991.9287 -1991.9287 8.4479282e-08 1.3161182e-07 1.701838e-07 -4.8357771e-08 -1991.9287 0 735268 -1991.9287 -1991.9287 -4.6919245e-08 -7.6382556e-08 -9.099961e-08 2.662443e-08 -1991.9287 0 Loop time of 3.90973 on 1 procs for 1103 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 = -1991.88594538 -1991.92870984 -1991.92870984 Force two-norm initial, final = 11.3813 9.06083e-11 Force max component initial, final = 10.8369 6.56695e-11 Final line search alpha, max atom move = 1 6.56695e-11 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.01 | 3.01 | 3.01 | 0.0 | 76.99 Neigh | 0.42521 | 0.42521 | 0.42521 | 0.0 | 10.88 Comm | 0.14796 | 0.14796 | 0.14796 | 0.0 | 3.78 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.03 Other | | 0.3252 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 234 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735268 -1992.6914 -1992.6914 -5682.3886 1329.6185 -358.33981 -18018.445 -1992.6914 0 735300 -1992.7502 -1992.7502 118.09032 -1016.1025 -1391.1718 2761.5452 -1992.7502 0 735400 -1992.7545 -1992.7545 -203.44254 -476.66926 72.353626 -206.01197 -1992.7545 0 735500 -1992.7546 -1992.7546 -51.039444 67.111678 -147.18997 -73.040042 -1992.7546 0 735600 -1992.7546 -1992.7546 -5.489317 -32.161735 6.3564145 9.3373696 -1992.7546 0 735700 -1992.7546 -1992.7546 -5.3998523 5.5891869 -19.173156 -2.615588 -1992.7546 0 735800 -1992.7546 -1992.7546 0.056618822 1.528894 -2.8307554 1.4717179 -1992.7546 0 735900 -1992.7546 -1992.7546 -0.026696008 0.048029358 -0.1150055 -0.013111887 -1992.7546 0 736000 -1992.7546 -1992.7546 0.015160468 0.013790668 0.015792109 0.015898628 -1992.7546 0 736100 -1992.7546 -1992.7546 0.0012084153 -0.0025028811 0.003950725 0.0021774021 -1992.7546 0 736200 -1992.7546 -1992.7546 0.0023541298 0.0066870427 -0.00054907992 0.00092442667 -1992.7546 0 736280 -1992.7546 -1992.7546 0.00053260044 0.0014647941 -0.00033731303 0.0004703202 -1992.7546 0 Loop time of 3.48681 on 1 procs for 1012 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 = -1992.69135562 -1992.75463632 -1992.75463632 Force two-norm initial, final = 13.6666 1.32982e-06 Force max component initial, final = 13.0025 1.05658e-06 Final line search alpha, max atom move = 1 1.05658e-06 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4977 | 2.4977 | 2.4977 | 0.0 | 71.63 Neigh | 0.51868 | 0.51868 | 0.51868 | 0.0 | 14.88 Comm | 0.18815 | 0.18815 | 0.18815 | 0.0 | 5.40 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.013311 | 0.013311 | 0.013311 | 0.0 | 0.38 Other | | 0.2688 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 226 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736280 -1993.6587 -1993.6587 -6747.8795 1210.2994 -394.99463 -21058.943 -1993.6587 0 736300 -1993.7366 -1993.7366 3377.4202 3637.5501 -3948.9995 10443.71 -1993.7366 0 736400 -1993.7463 -1993.7463 45.981217 25.085727 65.214481 47.643444 -1993.7463 0 736500 -1993.7466 -1993.7466 -4.886786 -5.0216737 -17.787039 8.1483546 -1993.7466 0 736600 -1993.7466 -1993.7466 -6.9919626 -7.233136 -13.568379 -0.17437279 -1993.7466 0 736700 -1993.7466 -1993.7466 -0.47509449 -2.9203418 -0.89061923 2.3856776 -1993.7466 0 736800 -1993.7466 -1993.7466 -0.063744277 -0.27319619 0.022616158 0.059347203 -1993.7466 0 736900 -1993.7466 -1993.7466 -0.25081465 -0.28314433 -0.085486905 -0.38381273 -1993.7466 0 737000 -1993.7466 -1993.7466 -0.10558111 -0.10207562 -0.11302198 -0.10164573 -1993.7466 0 737100 -1993.7466 -1993.7466 4.7562577e-07 2.0492524e-06 1.399198e-08 -6.3636708e-07 -1993.7466 0 737200 -1993.7466 -1993.7466 4.1410405e-07 1.8087837e-07 5.6226531e-07 4.9916846e-07 -1993.7466 0 737227 -1993.7466 -1993.7466 -2.5284428e-08 -1.2107093e-07 3.0153658e-08 1.5063984e-08 -1993.7466 0 Loop time of 3.1101 on 1 procs for 947 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 = -1993.65872386 -1993.74657693 -1993.74657693 Force two-norm initial, final = 15.9576 1.18389e-10 Force max component initial, final = 15.1908 8.72901e-11 Final line search alpha, max atom move = 1 8.72901e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4121 | 2.4121 | 2.4121 | 0.0 | 77.56 Neigh | 0.29438 | 0.29438 | 0.29438 | 0.0 | 9.47 Comm | 0.10467 | 0.10467 | 0.10467 | 0.0 | 3.37 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.03 Other | | 0.2976 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 114 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737227 -1994.7886 -1994.7886 -7711.1966 1004.2852 -387.60105 -23750.274 -1994.7886 0 737300 -1994.9013 -1994.9013 373.32749 581.79597 347.24215 190.94434 -1994.9013 0 737400 -1994.9031 -1994.9031 -41.597151 -47.214756 18.6191 -96.195798 -1994.9031 0 737500 -1994.9032 -1994.9032 4.2587422 30.267147 -14.545158 -2.9457618 -1994.9032 0 737600 -1994.9032 -1994.9032 -2.0938165 -1.5342713 -1.1486549 -3.5985233 -1994.9032 0 737700 -1994.9032 -1994.9032 2.8696078 -16.136143 0.1950199 24.549947 -1994.9032 0 737800 -1994.9032 -1994.9032 -0.92379391 -1.5913753 0.31309517 -1.4931016 -1994.9032 0 737900 -1994.9032 -1994.9032 -0.26271893 -0.50011519 -0.56662117 0.27857957 -1994.9032 0 737905 -1994.9032 -1994.9032 0.27191176 -0.03890295 0.24833848 0.60629974 -1994.9032 0 Loop time of 2.54481 on 1 procs for 678 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 = -1994.7886164 -1994.9031752 -1994.9031752 Force two-norm initial, final = 17.993 0.000512899 Force max component initial, final = 17.1245 0.000437165 Final line search alpha, max atom move = 1 0.000437165 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6849 | 1.6849 | 1.6849 | 0.0 | 66.21 Neigh | 0.46524 | 0.46524 | 0.46524 | 0.0 | 18.28 Comm | 0.12041 | 0.12041 | 0.12041 | 0.0 | 4.73 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.03 Other | | 0.2734 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 214 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737905 -1996.0714 -1996.0714 -8509.4266 726.40742 -334.20618 -25920.481 -1996.0714 0 738000 -1996.2096 -1996.2096 -109.99756 935.38631 -1018.0046 -247.37437 -1996.2096 0 738100 -1996.2112 -1996.2112 -139.10478 -233.86865 -255.1164 71.670719 -1996.2112 0 738200 -1996.2112 -1996.2112 -3.4951779 -5.9116429 -2.2117111 -2.3621799 -1996.2112 0 738300 -1996.2112 -1996.2112 -2.6493373 -0.53978901 -9.8971289 2.4889059 -1996.2112 0 738400 -1996.2112 -1996.2112 3.2912309 4.1109421 4.547825 1.2149257 -1996.2112 0 738500 -1996.2112 -1996.2112 -0.36543158 0.038378501 -0.81078643 -0.32388681 -1996.2112 0 738600 -1996.2112 -1996.2112 -0.061652086 0.027389954 0.033945991 -0.2462922 -1996.2112 0 738700 -1996.2112 -1996.2112 0.0060779234 0.021210918 0.0010021011 -0.0039792492 -1996.2112 0 738800 -1996.2112 -1996.2112 0.0024100589 0.0032803162 0.0054089806 -0.00145912 -1996.2112 0 738900 -1996.2112 -1996.2112 -4.1511749e-07 -7.4787883e-07 -4.7396234e-07 -2.3511312e-08 -1996.2112 0 738978 -1996.2112 -1996.2112 3.7719123e-08 -1.1125226e-08 -1.1333869e-07 2.3762128e-07 -1996.2112 0 Loop time of 3.74026 on 1 procs for 1073 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 = -1996.07143511 -1996.21120967 -1996.21120967 Force two-norm initial, final = 19.6426 1.92418e-10 Force max component initial, final = 18.6798 1.7125e-10 Final line search alpha, max atom move = 1 1.7125e-10 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7531 | 2.7531 | 2.7531 | 0.0 | 73.61 Neigh | 0.48044 | 0.48044 | 0.48044 | 0.0 | 12.85 Comm | 0.11243 | 0.11243 | 0.11243 | 0.0 | 3.01 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 0.03 Other | | 0.3929 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 211 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738978 -1997.4736 -1997.4736 -9077.0832 227.86123 -211.37544 -27247.736 -1997.4736 0 739000 -1997.6127 -1997.6127 -7934.184 -8020.1084 -10256.047 -5526.3968 -1997.6127 0 739100 -1997.6308 -1997.6308 -140.34886 -210.60911 -198.0525 -12.38496 -1997.6308 0 739200 -1997.6309 -1997.6309 6.720487 4.6758202 8.7902412 6.6953996 -1997.6309 0 739300 -1997.6309 -1997.6309 11.724085 36.775421 -6.2968105 4.6936436 -1997.6309 0 739400 -1997.6309 -1997.6309 8.8333691 21.04404 17.26645 -11.810383 -1997.6309 0 739500 -1997.6309 -1997.6309 -0.4504897 -0.48667898 -2.3400707 1.4752806 -1997.6309 0 739600 -1997.6309 -1997.6309 0.023937556 1.5373921 -0.46147285 -1.0041066 -1997.6309 0 739700 -1997.6309 -1997.6309 -0.07144886 -0.042637375 0.013860302 -0.18556951 -1997.6309 0 739800 -1997.6309 -1997.6309 0.0016709835 0.0026839159 -0.00082558054 0.0031546151 -1997.6309 0 739873 -1997.6309 -1997.6309 -5.9177278e-05 0.00045246504 -0.00069020221 6.0205336e-05 -1997.6309 0 Loop time of 2.9765 on 1 procs for 895 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.47361879 -1997.63088719 -1997.63088719 Force two-norm initial, final = 20.6582 6.47272e-07 Force max component initial, final = 19.6256 4.96881e-07 Final line search alpha, max atom move = 1 4.96881e-07 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2326 | 2.2326 | 2.2326 | 0.0 | 75.01 Neigh | 0.37782 | 0.37782 | 0.37782 | 0.0 | 12.69 Comm | 0.071938 | 0.071938 | 0.071938 | 0.0 | 2.42 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.03 Other | | 0.293 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 184 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 : 739873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739873 -1998.9255 -1998.9255 -9171.084 -623.10344 257.21891 -27147.367 -1998.9255 0 739900 -1999.0692 -1999.0692 -1969.5216 -119.12014 -3259.7753 -2529.6694 -1999.0692 0 740000 -1999.0841 -1999.0841 -49.908044 -117.4193 -77.376959 45.072131 -1999.0841 0 740100 -1999.0845 -1999.0845 29.728681 -71.163762 57.489975 102.85983 -1999.0845 0 740200 -1999.0845 -1999.0845 -32.593783 -70.441352 -47.531304 20.191307 -1999.0845 0 740300 -1999.0845 -1999.0845 -2.024155 2.0944447 -5.0814148 -3.085495 -1999.0845 0 740400 -1999.0845 -1999.0845 -3.4464532 -3.2808739 -1.5821246 -5.4763611 -1999.0845 0 740500 -1999.0845 -1999.0845 0.13393084 0.49105157 0.58308463 -0.67234368 -1999.0845 0 740600 -1999.0845 -1999.0845 0.043143719 -0.021269442 -0.017239585 0.16794018 -1999.0845 0 740700 -1999.0845 -1999.0845 0.26815805 0.12489417 0.29641956 0.3831604 -1999.0845 0 740800 -1999.0845 -1999.0845 0.022862369 -0.0056533474 0.0050535982 0.069186856 -1999.0845 0 740900 -1999.0845 -1999.0845 -0.0026112741 -0.017101253 -0.077314557 0.086581987 -1999.0845 0 741000 -1999.0845 -1999.0845 -0.00046965147 -9.7133866e-05 -0.00011782034 -0.0011940002 -1999.0845 0 741100 -1999.0845 -1999.0845 1.1597869e-07 -4.3594664e-07 2.0862643e-07 5.7525628e-07 -1999.0845 0 741144 -1999.0845 -1999.0845 9.9766543e-07 1.1290029e-06 2.2154184e-07 1.6424516e-06 -1999.0845 0 Loop time of 4.09224 on 1 procs for 1271 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 = -1998.92548176 -1999.08451159 -1999.08451159 Force two-norm initial, final = 20.607 1.49272e-09 Force max component initial, final = 19.5424 1.18243e-09 Final line search alpha, max atom move = 1 1.18243e-09 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1659 | 3.1659 | 3.1659 | 0.0 | 77.36 Neigh | 0.37482 | 0.37482 | 0.37482 | 0.0 | 9.16 Comm | 0.15091 | 0.15091 | 0.15091 | 0.0 | 3.69 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.01 Modify | 0.0013692 | 0.0013692 | 0.0013692 | 0.0 | 0.03 Other | | 0.399 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 238 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741144 -2000.308 -2000.308 -8592.6276 -1685.0194 832.00369 -24924.867 -2000.308 0 741200 -2000.4392 -2000.4392 -226.801 -145.40066 67.443121 -602.44547 -2000.4392 0 741300 -2000.4437 -2000.4437 -15.458981 -22.34947 0.73752552 -24.764999 -2000.4437 0 741400 -2000.4438 -2000.4438 23.483054 8.4334658 31.795874 30.219821 -2000.4438 0 741500 -2000.4438 -2000.4438 3.0546541 2.2385393 -0.95508008 7.880503 -2000.4438 0 741600 -2000.4438 -2000.4438 -1.1157896 -4.9484998 -3.1556501 4.7567811 -2000.4438 0 741700 -2000.4438 -2000.4438 0.6031093 0.46530487 0.28049135 1.0635317 -2000.4438 0 741800 -2000.4438 -2000.4438 -0.0010431102 -0.02408511 -0.024775458 0.045731238 -2000.4438 0 741900 -2000.4438 -2000.4438 -0.011996267 -0.026528601 -0.00045547087 -0.0090047287 -2000.4438 0 742000 -2000.4438 -2000.4438 1.3074036e-07 1.0223377e-07 8.5426524e-09 2.8144467e-07 -2000.4438 0 742045 -2000.4438 -2000.4438 -1.3845887e-07 -1.7391037e-07 2.4011887e-07 -4.8158511e-07 -2000.4438 0 Loop time of 3.12289 on 1 procs for 901 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 = -2000.30796647 -2000.44376694 -2000.44376694 Force two-norm initial, final = 18.9831 4.10407e-10 Force max component initial, final = 17.9327 3.46517e-10 Final line search alpha, max atom move = 1 3.46517e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3326 | 2.3326 | 2.3326 | 0.0 | 74.69 Neigh | 0.34304 | 0.34304 | 0.34304 | 0.0 | 10.98 Comm | 0.16428 | 0.16428 | 0.16428 | 0.0 | 5.26 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.03 Other | | 0.2818 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 194 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 : 742045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742045 -2001.4467 -2001.4467 -7010.4451 -2905.2811 1740.4017 -19866.456 -2001.4467 0 742100 -2001.53 -2001.53 -160.49196 1168.8935 -1934.1679 283.79849 -2001.53 0 742200 -2001.5322 -2001.5322 -10.546562 -24.010696 113.33097 -120.95996 -2001.5322 0 742300 -2001.5322 -2001.5322 -37.255884 -79.386537 -67.046544 34.665427 -2001.5322 0 742400 -2001.5323 -2001.5323 -10.899483 -6.267673 -8.291027 -18.139748 -2001.5323 0 742500 -2001.5323 -2001.5323 -6.3544479 -9.8433617 -12.431529 3.2115469 -2001.5323 0 742600 -2001.5323 -2001.5323 -0.15080461 0.016642185 -0.31584277 -0.15321326 -2001.5323 0 742690 -2001.5323 -2001.5323 -0.00079446251 -0.017197545 0.0045613874 0.01025277 -2001.5323 0 Loop time of 2.39114 on 1 procs for 645 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 = -2001.44674187 -2001.53225786 -2001.53225786 Force two-norm initial, final = 15.303 1.57965e-05 Force max component initial, final = 14.2863 1.23619e-05 Final line search alpha, max atom move = 1 1.23619e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6425 | 1.6425 | 1.6425 | 0.0 | 68.69 Neigh | 0.41269 | 0.41269 | 0.41269 | 0.0 | 17.26 Comm | 0.077252 | 0.077252 | 0.077252 | 0.0 | 3.23 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.03 Other | | 0.2578 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 226 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742690 -2002.144 -2002.144 -4224.7019 -3916.044 3019.8072 -11777.869 -2002.144 0 742700 -2002.1664 -2002.1664 1501.1599 -2187.4263 2982.107 3708.7991 -2002.1664 0 742800 -2002.1733 -2002.1733 106.40515 287.85046 117.65041 -86.285417 -2002.1733 0 742900 -2002.1736 -2002.1736 2.1017143 12.034128 13.241727 -18.970712 -2002.1736 0 743000 -2002.1736 -2002.1736 0.31580913 6.0019959 -8.3793492 3.3247808 -2002.1736 0 743100 -2002.1736 -2002.1736 -0.5914244 -4.6821785 2.2850237 0.62288159 -2002.1736 0 743200 -2002.1736 -2002.1736 -0.12145125 -0.09124955 0.10571439 -0.37881858 -2002.1736 0 743300 -2002.1736 -2002.1736 -0.35203412 -0.78305744 -0.17969839 -0.093346531 -2002.1736 0 743400 -2002.1736 -2002.1736 0.2971429 0.15359435 0.34982483 0.38800952 -2002.1736 0 743500 -2002.1736 -2002.1736 -0.014938838 -0.036191605 -0.0051479157 -0.0034769926 -2002.1736 0 743600 -2002.1736 -2002.1736 -0.0011062846 -0.0020445133 0.0013072507 -0.0025815913 -2002.1736 0 743700 -2002.1736 -2002.1736 0.0027516 0.0043009897 0.0015930001 0.0023608101 -2002.1736 0 743800 -2002.1736 -2002.1736 3.0988468e-05 0.00011207173 0.00019745966 -0.00021656599 -2002.1736 0 743858 -2002.1736 -2002.1736 -2.7045181e-08 2.297483e-08 -5.1964757e-08 -5.2145617e-08 -2002.1736 0 Loop time of 3.84016 on 1 procs for 1168 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 = -2002.14399373 -2002.17364279 -2002.17364279 Force two-norm initial, final = 9.64606 5.84854e-11 Force max component initial, final = 8.4665 3.74867e-11 Final line search alpha, max atom move = 1 3.74867e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9435 | 2.9435 | 2.9435 | 0.0 | 76.65 Neigh | 0.31222 | 0.31222 | 0.31222 | 0.0 | 8.13 Comm | 0.14004 | 0.14004 | 0.14004 | 0.0 | 3.65 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.01 Modify | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 0.03 Other | | 0.4428 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 162 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743858 -2002.2834 -2002.2834 -762.31701 -4756.8548 4309.8332 -1839.9294 -2002.2834 0 743900 -2002.2846 -2002.2846 -120.62164 -61.594657 -44.882614 -255.38765 -2002.2846 0 744000 -2002.2846 -2002.2846 -14.258211 -32.593606 -16.904297 6.7232717 -2002.2846 0 744100 -2002.2846 -2002.2846 0.1991157 -6.8810638 0.59784332 6.8805676 -2002.2846 0 744193 -2002.2846 -2002.2846 0.45608655 -0.49204963 1.0912908 0.76901853 -2002.2846 0 Loop time of 1.1748 on 1 procs for 335 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 = -2002.2834045 -2002.28463042 -2002.28463042 Force two-norm initial, final = 4.82362 0.00103809 Force max component initial, final = 3.41872 0.000784154 Final line search alpha, max atom move = 1 0.000784154 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8052 | 0.8052 | 0.8052 | 0.0 | 68.54 Neigh | 0.20149 | 0.20149 | 0.20149 | 0.0 | 17.15 Comm | 0.053184 | 0.053184 | 0.053184 | 0.0 | 4.53 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.03 Other | | 0.1145 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 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 : 744193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744193 -2001.908 -2001.908 2382.9195 -5242.9753 5070.1873 7321.5466 -2001.908 0 744200 -2001.9161 -2001.9161 -523.58937 -633.26184 -643.39224 -294.11404 -2001.9161 0 744300 -2001.9192 -2001.9192 102.03133 327.52939 -35.300814 13.865399 -2001.9192 0 744400 -2001.9193 -2001.9193 -7.954992 8.5833662 -34.358376 1.9100335 -2001.9193 0 744500 -2001.9193 -2001.9193 -1.7410137 -7.1721875 5.7776566 -3.8285102 -2001.9193 0 744600 -2001.9193 -2001.9193 1.3726958 3.3933958 2.94802 -2.2233282 -2001.9193 0 744700 -2001.9193 -2001.9193 -1.4477671 -6.5227871 0.65553926 1.5239465 -2001.9193 0 744800 -2001.9193 -2001.9193 -0.028092317 -0.041512624 0.08250418 -0.12526851 -2001.9193 0 744900 -2001.9193 -2001.9193 -9.2315301e-05 -0.0021889653 -0.0021816386 0.004093658 -2001.9193 0 744949 -2001.9193 -2001.9193 5.9903879e-05 0.00250308 -0.0026543179 0.00033094954 -2001.9193 0 Loop time of 2.1314 on 1 procs for 756 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 = -2001.90796992 -2001.91926909 -2001.91926909 Force two-norm initial, final = 7.65845 2.64628e-06 Force max component initial, final = 5.26175 1.90748e-06 Final line search alpha, max atom move = 1 1.90748e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5409 | 1.5409 | 1.5409 | 0.0 | 72.29 Neigh | 0.30235 | 0.30235 | 0.30235 | 0.0 | 14.19 Comm | 0.076724 | 0.076724 | 0.076724 | 0.0 | 3.60 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.04 Other | | 0.2103 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 194 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744949 -2001.1948 -2001.1948 4836.6113 -4884.2267 5424.213 13969.848 -2001.1948 0 745000 -2001.2304 -2001.2304 215.41871 511.97381 194.69731 -60.414969 -2001.2304 0 745100 -2001.2325 -2001.2325 -31.267879 -7.3536791 -80.668296 -5.7816625 -2001.2325 0 745200 -2001.2325 -2001.2325 2.7539 -2.8333306 7.6916915 3.403339 -2001.2325 0 745300 -2001.2325 -2001.2325 1.2766272 3.5697227 1.0612756 -0.80111676 -2001.2325 0 745400 -2001.2325 -2001.2325 -1.5145131 -1.5271157 0.33785077 -3.3542744 -2001.2325 0 745500 -2001.2325 -2001.2325 -1.4973881 -0.80541967 -0.69444844 -2.9922962 -2001.2325 0 745600 -2001.2325 -2001.2325 -0.72834565 -1.3830984 -0.87958225 0.077643678 -2001.2325 0 745700 -2001.2325 -2001.2325 -0.26234917 -0.20402621 -0.17870595 -0.40431534 -2001.2325 0 745800 -2001.2325 -2001.2325 -0.0093874306 -0.0056703433 -0.01999453 -0.0024974185 -2001.2325 0 745869 -2001.2325 -2001.2325 7.5685694e-05 0.0016805536 0.00096418378 -0.0024176803 -2001.2325 0 Loop time of 2.83903 on 1 procs for 920 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 = -2001.19477868 -2001.23251407 -2001.23251407 Force two-norm initial, final = 11.8739 2.24245e-06 Force max component initial, final = 10.0408 1.73759e-06 Final line search alpha, max atom move = 1 1.73759e-06 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0991 | 2.0991 | 2.0991 | 0.0 | 73.94 Neigh | 0.35175 | 0.35175 | 0.35175 | 0.0 | 12.39 Comm | 0.10037 | 0.10037 | 0.10037 | 0.0 | 3.54 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.04 Other | | 0.2865 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 174 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745869 -2000.3422 -2000.3422 6197.6606 -4396.6569 5231.4926 17758.146 -2000.3422 0 745900 -2000.3939 -2000.3939 -820.03129 1615.2808 -2370.4148 -1704.9599 -2000.3939 0 746000 -2000.3986 -2000.3986 -40.792281 -111.56091 -38.658208 27.842276 -2000.3986 0 746100 -2000.3986 -2000.3986 -51.231697 -64.528402 5.1539062 -94.320595 -2000.3986 0 746200 -2000.3986 -2000.3986 -6.1147748 -16.83039 5.4864156 -7.0003502 -2000.3986 0 746300 -2000.3986 -2000.3986 -0.47138139 0.42514643 -3.7831462 1.9438556 -2000.3986 0 746400 -2000.3986 -2000.3986 0.31258192 0.1351323 1.1335605 -0.33094705 -2000.3986 0 746500 -2000.3986 -2000.3986 0.17318675 0.63968273 -0.13153486 0.011412381 -2000.3986 0 746600 -2000.3986 -2000.3986 -0.36103101 -0.52127754 -0.29494916 -0.26686634 -2000.3986 0 746700 -2000.3986 -2000.3986 -0.028508225 -0.083480563 0.01290651 -0.01495062 -2000.3986 0 746800 -2000.3986 -2000.3986 -0.012053606 0.0025378699 -0.033315274 -0.0053834129 -2000.3986 0 746900 -2000.3986 -2000.3986 -0.00064045541 -9.056403e-05 -0.00070589212 -0.0011249101 -2000.3986 0 747000 -2000.3986 -2000.3986 -6.688659e-07 -1.4778225e-06 -9.7806983e-07 4.4929466e-07 -2000.3986 0 747071 -2000.3986 -2000.3986 1.8587083e-08 1.2774374e-07 -7.6818038e-09 -6.4300682e-08 -2000.3986 0 Loop time of 4.0139 on 1 procs for 1202 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 = -2000.3421528 -2000.3986192 -2000.3986192 Force two-norm initial, final = 14.364 1.07534e-10 Force max component initial, final = 12.7665 9.18782e-11 Final line search alpha, max atom move = 1 9.18782e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.005 | 3.005 | 3.005 | 0.0 | 74.87 Neigh | 0.37659 | 0.37659 | 0.37659 | 0.0 | 9.38 Comm | 0.14904 | 0.14904 | 0.14904 | 0.0 | 3.71 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.01 Modify | 0.0052428 | 0.0052428 | 0.0052428 | 0.0 | 0.13 Other | | 0.4776 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 198 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747071 -1999.4931 -1999.4931 6283.4196 -3842.7164 4630.2002 18062.775 -1999.4931 0 747100 -1999.5457 -1999.5457 -920.21975 934.51676 -1393.4027 -2301.7733 -1999.5457 0 747200 -1999.5515 -1999.5515 74.459625 -13.483116 90.709894 146.1521 -1999.5515 0 747300 -1999.5517 -1999.5517 -1.662002 -26.495812 40.117086 -18.60728 -1999.5517 0 747400 -1999.5517 -1999.5517 -21.595248 -77.367297 9.9809488 2.6006044 -1999.5517 0 747500 -1999.5517 -1999.5517 1.815027 -0.31180741 2.6134655 3.1434231 -1999.5517 0 747600 -1999.5517 -1999.5517 0.17494977 0.20596806 0.14533576 0.17354549 -1999.5517 0 747700 -1999.5517 -1999.5517 0.034563356 -0.15943903 -0.0085383507 0.27166745 -1999.5517 0 747800 -1999.5517 -1999.5517 -0.027592673 -0.18742564 -0.11912979 0.22377742 -1999.5517 0 747900 -1999.5517 -1999.5517 -0.045787224 0.005888283 -0.11172234 -0.031527619 -1999.5517 0 748000 -1999.5517 -1999.5517 0.00010566947 -0.00037479276 0.0019277715 -0.0012359704 -1999.5517 0 748100 -1999.5517 -1999.5517 0.00040370123 0.000672341 0.00051238799 2.6374712e-05 -1999.5517 0 748124 -1999.5517 -1999.5517 -6.2427292e-05 -9.047608e-05 3.1177466e-05 -0.00012798326 -1999.5517 0 Loop time of 3.47221 on 1 procs for 1053 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 = -1999.49308715 -1999.55172257 -1999.55172257 Force two-norm initial, final = 14.4005 2.30251e-07 Force max component initial, final = 12.9893 9.20302e-08 Final line search alpha, max atom move = 1 9.20302e-08 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7697 | 2.7697 | 2.7697 | 0.0 | 79.77 Neigh | 0.24914 | 0.24914 | 0.24914 | 0.0 | 7.18 Comm | 0.094243 | 0.094243 | 0.094243 | 0.0 | 2.71 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.01 Modify | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 0.03 Other | | 0.3577 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 174 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748124 -1998.7313 -1998.7313 5714.3615 -3239.3382 3885.0268 16497.396 -1998.7313 0 748200 -1998.7792 -1998.7792 2.6136085 74.470125 53.533805 -120.1631 -1998.7792 0 748300 -1998.7798 -1998.7798 -57.289514 -2.5995986 -18.171193 -151.09775 -1998.7798 0 748400 -1998.7798 -1998.7798 -9.1201842 -11.651083 1.6961971 -17.405667 -1998.7798 0 748500 -1998.7798 -1998.7798 6.2132928 6.4405912 -0.93051157 13.129799 -1998.7798 0 748600 -1998.7798 -1998.7798 0.1017967 -0.94180028 2.1986204 -0.95143003 -1998.7798 0 748700 -1998.7798 -1998.7798 1.5554547 1.6904422 1.3306606 1.6452612 -1998.7798 0 748800 -1998.7798 -1998.7798 0.09137416 0.021654699 0.11871775 0.13375004 -1998.7798 0 748900 -1998.7798 -1998.7798 0.0097720547 0.0078046834 0.011025428 0.010486053 -1998.7798 0 749000 -1998.7798 -1998.7798 -7.0124692e-05 -2.7303066e-05 -0.0001878349 4.7638929e-06 -1998.7798 0 749003 -1998.7798 -1998.7798 -0.0001905344 -0.00020338014 -0.00010324634 -0.00026497673 -1998.7798 0 Loop time of 3.14215 on 1 procs for 879 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 = -1998.73128902 -1998.77981204 -1998.77981204 Force two-norm initial, final = 13.061 2.64328e-07 Force max component initial, final = 11.8672 1.90601e-07 Final line search alpha, max atom move = 1 1.90601e-07 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2014 | 2.2014 | 2.2014 | 0.0 | 70.06 Neigh | 0.42534 | 0.42534 | 0.42534 | 0.0 | 13.54 Comm | 0.12778 | 0.12778 | 0.12778 | 0.0 | 4.07 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.03 Other | | 0.3864 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 218 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749003 -1998.0976 -1998.0976 4881.2865 -2483.823 3137.7315 13989.951 -1998.0976 0 749100 -1998.1317 -1998.1317 -53.639605 28.550932 -79.2166 -110.25315 -1998.1317 0 749200 -1998.1322 -1998.1322 34.333151 4.9069636 73.659708 24.432781 -1998.1322 0 749300 -1998.1322 -1998.1322 -0.3462494 -0.87176672 0.81421883 -0.98120031 -1998.1322 0 749400 -1998.1322 -1998.1322 -0.0024212238 -0.0059576102 0.061731085 -0.063037146 -1998.1322 0 749469 -1998.1322 -1998.1322 -0.00070498698 0.0081634208 -0.01317047 0.0028920883 -1998.1322 0 Loop time of 1.71669 on 1 procs for 466 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 = -1998.09763671 -1998.13220269 -1998.13220269 Force two-norm initial, final = 11.0075 1.14154e-05 Force max component initial, final = 10.0664 9.47871e-06 Final line search alpha, max atom move = 1 9.47871e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1856 | 1.1856 | 1.1856 | 0.0 | 69.06 Neigh | 0.28448 | 0.28448 | 0.28448 | 0.0 | 16.57 Comm | 0.1114 | 0.1114 | 0.1114 | 0.0 | 6.49 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.03 Other | | 0.1346 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 143 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 : 749469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749469 -1997.6155 -1997.6155 3765.0797 -1847.9256 2349.6528 10793.512 -1997.6155 0 749500 -1997.6346 -1997.6346 -214.06543 -814.08742 259.1244 -87.233264 -1997.6346 0 749600 -1997.636 -1997.636 64.697356 -85.076029 -156.33003 435.49813 -1997.636 0 749700 -1997.6361 -1997.6361 -2.2778443 -5.1261337 -3.1350165 1.4276171 -1997.6361 0 749800 -1997.6361 -1997.6361 0.4924914 1.1061852 -1.7837919 2.155081 -1997.6361 0 749900 -1997.6361 -1997.6361 -0.093358979 -0.30571987 0.087175789 -0.06153286 -1997.6361 0 750000 -1997.6361 -1997.6361 -0.2963195 -0.45269841 -0.27944449 -0.1568156 -1997.6361 0 750100 -1997.6361 -1997.6361 -0.07395413 -0.046511211 -0.066432165 -0.10891902 -1997.6361 0 750173 -1997.6361 -1997.6361 0.00010560999 -0.0044738607 -0.0052529801 0.010043671 -1997.6361 0 Loop time of 2.37687 on 1 procs for 704 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 = -1997.61553536 -1997.63605558 -1997.63605558 Force two-norm initial, final = 8.46609 1.15159e-05 Force max component initial, final = 7.76829 7.2285e-06 Final line search alpha, max atom move = 1 7.2285e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7195 | 1.7195 | 1.7195 | 0.0 | 72.34 Neigh | 0.32207 | 0.32207 | 0.32207 | 0.0 | 13.55 Comm | 0.094275 | 0.094275 | 0.094275 | 0.0 | 3.97 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.03 Other | | 0.2402 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 126 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750173 -1997.2945 -1997.2945 2442.4374 -1341.9955 1528.1538 7141.1538 -1997.2945 0 750200 -1997.3029 -1997.3029 875.88988 424.5379 754.86388 1448.2679 -1997.3029 0 750300 -1997.3037 -1997.3037 -69.157283 -22.096831 -35.430725 -149.94429 -1997.3037 0 750400 -1997.3037 -1997.3037 -2.8869748 0.87454451 -2.2609989 -7.2744701 -1997.3037 0 750500 -1997.3037 -1997.3037 -0.20891022 0.29103718 -0.7412254 -0.17654244 -1997.3037 0 750600 -1997.3037 -1997.3037 0.0046963033 -0.024453438 0.070824072 -0.032281724 -1997.3037 0 750700 -1997.3037 -1997.3037 -0.00049375065 0.00016381722 -2.2117659e-05 -0.0016229515 -1997.3037 0 750800 -1997.3037 -1997.3037 8.6766704e-07 3.1442254e-05 -1.0134226e-05 -1.8705027e-05 -1997.3037 0 750823 -1997.3037 -1997.3037 2.6970999e-06 3.7440404e-06 2.2712121e-06 2.0760472e-06 -1997.3037 0 Loop time of 2.24989 on 1 procs for 650 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 = -1997.29453247 -1997.30372288 -1997.30372288 Force two-norm initial, final = 5.61446 4.72852e-09 Force max component initial, final = 5.14062 2.6956e-09 Final line search alpha, max atom move = 1 2.6956e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6555 | 1.6555 | 1.6555 | 0.0 | 73.58 Neigh | 0.29061 | 0.29061 | 0.29061 | 0.0 | 12.92 Comm | 0.10804 | 0.10804 | 0.10804 | 0.0 | 4.80 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.03 Other | | 0.1949 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 139 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750823 -1997.1387 -1997.1387 1227.0572 -567.00188 724.76111 3523.4124 -1997.1387 0 750900 -1997.1409 -1997.1409 -17.754066 -14.686781 -27.584697 -10.990718 -1997.1409 0 751000 -1997.141 -1997.141 -0.31301154 -0.77917207 -0.021637312 -0.13822525 -1997.141 0 751100 -1997.141 -1997.141 -0.094905708 -0.81462668 0.051682354 0.4782272 -1997.141 0 751200 -1997.141 -1997.141 -0.87913514 -0.99160053 -0.94396347 -0.70184142 -1997.141 0 751300 -1997.141 -1997.141 0.00045552764 0.0021242062 -0.0034133879 0.0026557646 -1997.141 0 751400 -1997.141 -1997.141 7.6858671e-05 1.7271707e-05 8.8736166e-05 0.00012456814 -1997.141 0 751500 -1997.141 -1997.141 3.3204167e-07 9.8545063e-07 2.0754249e-06 -2.0647505e-06 -1997.141 0 751600 -1997.141 -1997.141 -8.5225778e-08 -3.152783e-07 2.5810398e-08 3.3790566e-08 -1997.141 0 751675 -1997.141 -1997.141 -6.2984667e-08 -2.6447233e-08 -1.4010018e-07 -2.2406584e-08 -1997.141 0 Loop time of 2.73132 on 1 procs for 852 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 = -1997.13872037 -1997.1409756 -1997.1409756 Force two-norm initial, final = 2.75354 1.26381e-10 Force max component initial, final = 2.53669 1.00871e-10 Final line search alpha, max atom move = 1 1.00871e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1774 | 2.1774 | 2.1774 | 0.0 | 79.72 Neigh | 0.21076 | 0.21076 | 0.21076 | 0.0 | 7.72 Comm | 0.051264 | 0.051264 | 0.051264 | 0.0 | 1.88 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.03 Other | | 0.2908 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 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 : 751675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751675 -1997.1483 -1997.1483 -43.40572 21.102719 -23.164108 -128.15577 -1997.1483 0 751700 -1997.1483 -1997.1483 -7.9164242 -1.5203889 -13.669305 -8.559579 -1997.1483 0 751800 -1997.1483 -1997.1483 0.7763744 1.0918567 0.32810128 0.90916523 -1997.1483 0 751900 -1997.1483 -1997.1483 0.21487137 -0.021116199 0.58875931 0.076970984 -1997.1483 0 752000 -1997.1483 -1997.1483 0.33266395 0.5565115 0.19109816 0.2503822 -1997.1483 0 752100 -1997.1483 -1997.1483 -0.1572881 -0.25348198 -0.11142018 -0.10696213 -1997.1483 0 752200 -1997.1483 -1997.1483 0.00013268785 0.00016891649 0.00021014543 1.900165e-05 -1997.1483 0 752300 -1997.1483 -1997.1483 6.8476446e-07 1.5512743e-05 -4.1505591e-05 2.8047141e-05 -1997.1483 0 752355 -1997.1483 -1997.1483 3.6771411e-07 2.1723132e-07 -1.7969076e-07 1.0656018e-06 -1997.1483 0 Loop time of 2.13723 on 1 procs for 680 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 = -1997.1483265 -1997.14832915 -1997.14832915 Force two-norm initial, final = 0.0988866 1.00017e-09 Force max component initial, final = 0.0922721 7.67233e-10 Final line search alpha, max atom move = 1 7.67233e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7198 | 1.7198 | 1.7198 | 0.0 | 80.47 Neigh | 0.068006 | 0.068006 | 0.068006 | 0.0 | 3.18 Comm | 0.10192 | 0.10192 | 0.10192 | 0.0 | 4.77 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.04 Other | | 0.2466 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 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 : 752355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752355 -1997.3238 -1997.3238 -1306.3082 609.60799 -771.50157 -3757.0309 -1997.3238 0 752400 -1997.3263 -1997.3263 -42.740586 76.435088 -53.431569 -151.22528 -1997.3263 0 752500 -1997.3264 -1997.3264 -10.359748 -27.179331 -20.358024 16.458111 -1997.3264 0 752600 -1997.3264 -1997.3264 1.3561145 4.1157096 -0.91216903 0.86480281 -1997.3264 0 752700 -1997.3264 -1997.3264 0.92037768 1.0699695 0.33695303 1.3542105 -1997.3264 0 752800 -1997.3264 -1997.3264 1.000507 0.95628688 0.54346163 1.5017726 -1997.3264 0 752900 -1997.3264 -1997.3264 0.040706268 -0.11004412 -0.017621509 0.24978443 -1997.3264 0 753000 -1997.3264 -1997.3264 0.023265646 0.0089437726 0.19963313 -0.13877996 -1997.3264 0 753100 -1997.3264 -1997.3264 -0.20293916 -0.36025223 -0.034179051 -0.2143862 -1997.3264 0 753200 -1997.3264 -1997.3264 -0.00029819185 0.0034406215 -0.0013320771 -0.00300312 -1997.3264 0 753300 -1997.3264 -1997.3264 -0.00019494931 -0.00021129008 -0.00020672169 -0.00016683617 -1997.3264 0 753400 -1997.3264 -1997.3264 2.0786535e-06 -2.8701721e-06 1.058774e-05 -1.4816076e-06 -1997.3264 0 753495 -1997.3264 -1997.3264 -2.3220969e-07 -3.1051022e-07 -2.3434859e-07 -1.5177025e-07 -1997.3264 0 Loop time of 3.67934 on 1 procs for 1140 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 = -1997.32383935 -1997.32639734 -1997.32639734 Force two-norm initial, final = 2.92958 3.06725e-10 Force max component initial, final = 2.70505 2.23548e-10 Final line search alpha, max atom move = 1 2.23548e-10 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0312 | 3.0312 | 3.0312 | 0.0 | 82.38 Neigh | 0.18579 | 0.18579 | 0.18579 | 0.0 | 5.05 Comm | 0.10451 | 0.10451 | 0.10451 | 0.0 | 2.84 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.01 Modify | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 0.03 Other | | 0.3564 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 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 : 753495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753495 -1997.6644 -1997.6644 -2294.2211 1347.6891 -1314.8976 -6915.455 -1997.6644 0 753500 -1997.6706 -1997.6706 -2762.2014 -583.67117 -3204.1959 -4498.737 -1997.6706 0 753600 -1997.6738 -1997.6738 206.31672 234.40989 125.87202 258.66826 -1997.6738 0 753700 -1997.6738 -1997.6738 -8.1034803 11.282229 -17.317109 -18.275561 -1997.6738 0 753800 -1997.6738 -1997.6738 -5.3732041 -2.2479381 -9.4939187 -4.3777554 -1997.6738 0 753900 -1997.6738 -1997.6738 -0.047765261 -0.13477859 -0.013356591 0.0048393942 -1997.6738 0 754000 -1997.6738 -1997.6738 -0.0012146832 -0.0020335602 -0.0032694009 0.0016589114 -1997.6738 0 754100 -1997.6738 -1997.6738 -4.9982498e-05 -1.3994198e-06 6.0728742e-06 -0.00015462095 -1997.6738 0 754200 -1997.6738 -1997.6738 2.8030173e-06 1.9321857e-06 2.2009765e-06 4.2758898e-06 -1997.6738 0 Loop time of 2.40888 on 1 procs for 705 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 = -1997.66443981 -1997.67378817 -1997.67378817 Force two-norm initial, final = 5.42566 3.85249e-09 Force max component initial, final = 4.97876 3.07846e-09 Final line search alpha, max atom move = 1 3.07846e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7956 | 1.7956 | 1.7956 | 0.0 | 74.54 Neigh | 0.34532 | 0.34532 | 0.34532 | 0.0 | 14.34 Comm | 0.062173 | 0.062173 | 0.062173 | 0.0 | 2.58 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.03 Other | | 0.2049 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754200 -1998.1646 -1998.1646 -3513.7863 1783.9016 -2158.3149 -10166.946 -1998.1646 0 754300 -1998.1846 -1998.1846 78.800897 152.30437 274.96622 -190.86789 -1998.1846 0 754400 -1998.1848 -1998.1848 -18.680592 -1.6306237 -16.018922 -38.392231 -1998.1848 0 754500 -1998.1848 -1998.1848 0.76264928 8.3490968 -5.3269087 -0.73424018 -1998.1848 0 754600 -1998.1848 -1998.1848 -0.0073523126 -0.15815746 -0.61315411 0.74925463 -1998.1848 0 754700 -1998.1848 -1998.1848 0.0060056268 -0.032712794 -0.023501105 0.074230779 -1998.1848 0 754800 -1998.1848 -1998.1848 0.0012464216 0.00065413898 0.0029116116 0.00017351413 -1998.1848 0 754900 -1998.1848 -1998.1848 0.00012900641 -5.343625e-05 0.00018398558 0.0002564699 -1998.1848 0 754988 -1998.1848 -1998.1848 4.8056253e-08 8.0541964e-08 5.1432018e-08 1.2194777e-08 -1998.1848 0 Loop time of 2.62554 on 1 procs for 788 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 = -1998.1645838 -1998.18478482 -1998.18478482 Force two-norm initial, final = 7.97329 1.10992e-10 Force max component initial, final = 7.31871 5.79646e-11 Final line search alpha, max atom move = 1 5.79646e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9522 | 1.9522 | 1.9522 | 0.0 | 74.36 Neigh | 0.33159 | 0.33159 | 0.33159 | 0.0 | 12.63 Comm | 0.11439 | 0.11439 | 0.11439 | 0.0 | 4.36 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.03 Other | | 0.2263 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 150 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754988 -1998.8116 -1998.8116 -4532.0046 2348.3687 -2953.7827 -12990.6 -1998.8116 0 755000 -1998.8387 -1998.8387 -572.35089 -383.36288 -929.10492 -404.58487 -1998.8387 0 755100 -1998.8449 -1998.8449 -40.183268 3.6457622 -109.07455 -15.121013 -1998.8449 0 755200 -1998.845 -1998.845 -100.24826 -126.48532 -90.125393 -84.134059 -1998.845 0 755300 -1998.845 -1998.845 2.6927787 2.7673238 2.8336918 2.4773206 -1998.845 0 755400 -1998.845 -1998.845 -0.22605597 0.49074468 -0.14975283 -1.0191598 -1998.845 0 755500 -1998.845 -1998.845 0.0044964906 -0.28899707 0.076839469 0.22564707 -1998.845 0 755600 -1998.845 -1998.845 0.12398519 0.047240822 0.1368263 0.18788843 -1998.845 0 755700 -1998.845 -1998.845 0.034497884 0.070910846 -0.037708186 0.070290992 -1998.845 0 755800 -1998.845 -1998.845 7.9299095e-06 2.7059897e-05 -1.0411491e-05 7.1413216e-06 -1998.845 0 755900 -1998.845 -1998.845 1.9549854e-07 -3.9047742e-07 -7.6421153e-08 1.0533942e-06 -1998.845 0 755902 -1998.845 -1998.845 -2.1087441e-07 -1.3802469e-07 -1.8518405e-07 -3.094145e-07 -1998.845 0 Loop time of 2.98246 on 1 procs for 914 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 = -1998.81159418 -1998.84498666 -1998.84498666 Force two-norm initial, final = 10.2218 3.28868e-10 Force max component initial, final = 9.3495 2.22696e-10 Final line search alpha, max atom move = 1 2.22696e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3785 | 2.3785 | 2.3785 | 0.0 | 79.75 Neigh | 0.20842 | 0.20842 | 0.20842 | 0.0 | 6.99 Comm | 0.10905 | 0.10905 | 0.10905 | 0.0 | 3.66 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.03 Other | | 0.2852 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 138 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755902 -1999.5813 -1999.5813 -5246.4967 2797.9827 -3556.0772 -14981.396 -1999.5813 0 756000 -1999.6271 -1999.6271 -52.391443 147.77304 -393.9103 88.962933 -1999.6271 0 756100 -1999.6273 -1999.6273 -85.976663 -57.960971 -118.98323 -80.985786 -1999.6273 0 756200 -1999.6273 -1999.6273 -1.430307 -13.559831 2.0330399 7.2358699 -1999.6273 0 756300 -1999.6273 -1999.6273 -0.6990637 0.79600503 1.7635389 -4.6567351 -1999.6273 0 756400 -1999.6273 -1999.6273 -3.9315987 -3.7908167 -3.350329 -4.6536503 -1999.6273 0 756500 -1999.6273 -1999.6273 0.65128443 0.54883351 0.33300882 1.072011 -1999.6273 0 756600 -1999.6273 -1999.6273 0.41150175 0.279485 0.71943115 0.23558912 -1999.6273 0 756700 -1999.6273 -1999.6273 -0.011601726 -0.041511176 0.1189461 -0.11224011 -1999.6273 0 756800 -1999.6273 -1999.6273 -0.00051429549 -0.00036250622 -0.00052892305 -0.0006514572 -1999.6273 0 756900 -1999.6273 -1999.6273 -3.014582e-06 -2.7139927e-06 -7.2353638e-06 9.0561038e-07 -1999.6273 0 757000 -1999.6273 -1999.6273 1.6838991e-07 2.0696696e-07 -6.9916185e-08 3.6811897e-07 -1999.6273 0 757038 -1999.6273 -1999.6273 2.709856e-07 1.2911801e-07 3.7708715e-07 3.0675165e-07 -1999.6273 0 Loop time of 3.62857 on 1 procs for 1136 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.58125529 -1999.62733803 -1999.62733803 Force two-norm initial, final = 11.8364 3.73399e-10 Force max component initial, final = 10.7796 2.71262e-10 Final line search alpha, max atom move = 1 2.71262e-10 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7978 | 2.7978 | 2.7978 | 0.0 | 77.11 Neigh | 0.36991 | 0.36991 | 0.36991 | 0.0 | 10.19 Comm | 0.12945 | 0.12945 | 0.12945 | 0.0 | 3.57 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0012493 | 0.0012493 | 0.0012493 | 0.0 | 0.03 Other | | 0.3299 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 182 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 : 757038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757038 -2000.4266 -2000.4266 -5584.8919 3434.4919 -4112.7369 -16076.431 -2000.4266 0 757100 -2000.4789 -2000.4789 14.479774 -59.637736 -62.260871 165.33793 -2000.4789 0 757200 -2000.4805 -2000.4805 40.965912 131.63619 3.9140287 -12.65248 -2000.4805 0 757300 -2000.4806 -2000.4806 -0.41572912 -30.206318 -31.651197 60.610327 -2000.4806 0 757400 -2000.4806 -2000.4806 -1.600503 -10.600751 1.6168594 4.1823823 -2000.4806 0 757500 -2000.4806 -2000.4806 -0.2303564 -0.99599386 0.39095403 -0.086029368 -2000.4806 0 757600 -2000.4806 -2000.4806 0.10341759 -0.11729529 0.048747492 0.37880057 -2000.4806 0 757700 -2000.4806 -2000.4806 0.012325542 0.045539835 0.026780004 -0.035343214 -2000.4806 0 757800 -2000.4806 -2000.4806 -0.0064742395 -0.0038070984 -0.0044726988 -0.011142921 -2000.4806 0 757900 -2000.4806 -2000.4806 -9.7531121e-05 0.00029626697 -0.00032869274 -0.00026016759 -2000.4806 0 757937 -2000.4806 -2000.4806 1.5260172e-07 -1.5939511e-06 -2.2601991e-06 4.3119554e-06 -2000.4806 0 Loop time of 3.01542 on 1 procs for 899 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 = -2000.4265936 -2000.48055717 -2000.48055717 Force two-norm initial, final = 12.8096 4.53367e-09 Force max component initial, final = 11.5642 3.10186e-09 Final line search alpha, max atom move = 1 3.10186e-09 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3219 | 2.3219 | 2.3219 | 0.0 | 77.00 Neigh | 0.33577 | 0.33577 | 0.33577 | 0.0 | 11.14 Comm | 0.11847 | 0.11847 | 0.11847 | 0.0 | 3.93 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.03 Other | | 0.2381 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62558 ave 62558 max 62558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62558 Ave neighs/atom = 539.293 Neighbor list builds = 166 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757937 -2001.2618 -2001.2618 -5281.5939 4052.5725 -4581.7192 -15315.635 -2001.2618 0 758000 -2001.311 -2001.311 -305.31403 -91.738674 -270.91737 -553.28605 -2001.311 0 758100 -2001.3125 -2001.3125 28.164131 35.167522 43.354831 5.9700391 -2001.3125 0 758200 -2001.3126 -2001.3126 -2.7772904 -0.49554756 -15.598375 7.7620516 -2001.3126 0 758300 -2001.3126 -2001.3126 1.5282429 1.0213188 2.028362 1.5350478 -2001.3126 0 758400 -2001.3126 -2001.3126 -4.7112 5.933546 -12.958391 -7.108755 -2001.3126 0 758500 -2001.3126 -2001.3126 0.0094443306 0.011119416 0.0036337141 0.013579862 -2001.3126 0 758600 -2001.3126 -2001.3126 0.0013164506 0.00031166408 0.001674432 0.0019632558 -2001.3126 0 758700 -2001.3126 -2001.3126 7.8136098e-07 3.4219869e-06 -5.897956e-06 4.8200521e-06 -2001.3126 0 758800 -2001.3126 -2001.3126 -5.1779927e-07 -4.0375184e-07 -7.5847653e-07 -3.9116944e-07 -2001.3126 0 758803 -2001.3126 -2001.3126 6.3447042e-08 6.4252268e-08 9.7141997e-08 2.8946861e-08 -2001.3126 0 Loop time of 3.02488 on 1 procs for 866 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 = -2001.26176787 -2001.312568 -2001.312568 Force two-norm initial, final = 12.4642 1.17991e-10 Force max component initial, final = 11.0135 6.98428e-11 Final line search alpha, max atom move = 1 6.98428e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1505 | 2.1505 | 2.1505 | 0.0 | 71.10 Neigh | 0.40108 | 0.40108 | 0.40108 | 0.0 | 13.26 Comm | 0.14426 | 0.14426 | 0.14426 | 0.0 | 4.77 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.03 Other | | 0.3278 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 188 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 : 758803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758803 -2001.9518 -2001.9518 -4326.5211 4418.3829 -4893.7029 -12504.243 -2001.9518 0 758900 -2001.9854 -2001.9854 -110.8367 -169.57172 -234.01989 71.08152 -2001.9854 0 759000 -2001.9857 -2001.9857 -5.9193119 -3.8812815 -5.0831771 -8.7934771 -2001.9857 0 759100 -2001.9857 -2001.9857 -0.82559365 -0.99734206 -0.40324821 -1.0761907 -2001.9857 0 759200 -2001.9857 -2001.9857 -0.040137744 0.25665903 0.14747117 -0.52454344 -2001.9857 0 759300 -2001.9857 -2001.9857 9.1978115e-05 0.0020374773 -0.0011154127 -0.00064613026 -2001.9857 0 759400 -2001.9857 -2001.9857 -2.8990278e-06 -7.5252918e-07 -5.0419915e-06 -2.9025626e-06 -2001.9857 0 759500 -2001.9857 -2001.9857 -1.1686105e-08 -1.1825284e-08 1.0186575e-07 -1.2509879e-07 -2001.9857 0 759512 -2001.9857 -2001.9857 -5.2063062e-08 -4.7014139e-08 -5.7402755e-08 -5.1772292e-08 -2001.9857 0 Loop time of 2.3202 on 1 procs for 709 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 = -2001.9518457 -2001.98573264 -2001.98573264 Force two-norm initial, final = 10.6364 1.08699e-10 Force max component initial, final = 8.98929 4.12635e-11 Final line search alpha, max atom move = 1 4.12635e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6743 | 1.6743 | 1.6743 | 0.0 | 72.16 Neigh | 0.33492 | 0.33492 | 0.33492 | 0.0 | 14.44 Comm | 0.077265 | 0.077265 | 0.077265 | 0.0 | 3.33 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.03 Other | | 0.2328 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 142 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 : 759512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759512 -2002.3154 -2002.3154 -2186.2109 4776.3332 -4779.4277 -6555.5383 -2002.3154 0 759600 -2002.3248 -2002.3248 28.661199 33.303493 38.00233 14.677773 -2002.3248 0 759700 -2002.325 -2002.325 3.7792733 -6.0736508 11.506855 5.9046158 -2002.325 0 759800 -2002.325 -2002.325 -1.5541939 -7.6782536 -5.695326 8.7109979 -2002.325 0 759900 -2002.325 -2002.325 -1.161598 -1.5037265 -0.72114465 -1.2599229 -2002.325 0 760000 -2002.325 -2002.325 -0.47707833 -0.51336766 -0.8028227 -0.11504463 -2002.325 0 760100 -2002.325 -2002.325 -0.12484285 -0.13636673 -0.072071674 -0.16609014 -2002.325 0 760200 -2002.325 -2002.325 -0.17149549 0.011943967 -0.23590649 -0.29052396 -2002.325 0 760300 -2002.325 -2002.325 0.059551273 0.099285379 0.061689591 0.017678848 -2002.325 0 760400 -2002.325 -2002.325 0.00011455678 7.3439665e-05 7.0385213e-05 0.00019984546 -2002.325 0 760500 -2002.325 -2002.325 1.7268577e-07 4.4300325e-08 2.3862809e-07 2.3512891e-07 -2002.325 0 760580 -2002.325 -2002.325 1.3698885e-07 9.2641315e-08 1.5773574e-07 1.605895e-07 -2002.325 0 Loop time of 3.44695 on 1 procs for 1068 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 = -2002.31543868 -2002.32501012 -2002.32501012 Force two-norm initial, final = 6.96386 1.7684e-10 Force max component initial, final = 4.71173 1.15427e-10 Final line search alpha, max atom move = 1 1.15427e-10 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7379 | 2.7379 | 2.7379 | 0.0 | 79.43 Neigh | 0.34037 | 0.34037 | 0.34037 | 0.0 | 9.87 Comm | 0.076959 | 0.076959 | 0.076959 | 0.0 | 2.23 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.04 Other | | 0.2902 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 130 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760580 -2002.1763 -2002.1763 1084.5365 4794.9413 -4189.1086 2647.7768 -2002.1763 0 760600 -2002.178 -2002.178 -198.35243 -526.70197 -387.51304 319.15772 -2002.178 0 760700 -2002.1782 -2002.1782 23.134305 5.9546974 24.774781 38.673437 -2002.1782 0 760800 -2002.1782 -2002.1782 1.6787238 3.1408313 1.7003905 0.19494963 -2002.1782 0 760900 -2002.1782 -2002.1782 -0.49671443 2.0788256 -1.845975 -1.7229938 -2002.1782 0 761000 -2002.1782 -2002.1782 0.19562893 -1.4310774 2.293429 -0.27546479 -2002.1782 0 761100 -2002.1782 -2002.1782 0.0029906955 0.0044931405 0.005357845 -0.00087889911 -2002.1782 0 761200 -2002.1782 -2002.1782 -0.00021561306 -0.00011138433 -0.00014354428 -0.00039191057 -2002.1782 0 761300 -2002.1782 -2002.1782 -3.8353016e-07 -1.8614641e-05 1.8123258e-05 -6.5920683e-07 -2002.1782 0 761335 -2002.1782 -2002.1782 2.4103712e-07 1.7577811e-07 4.5511734e-07 9.2215909e-08 -2002.1782 0 Loop time of 2.36526 on 1 procs for 755 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 = -2002.17632921 -2002.1781698 -2002.1781698 Force two-norm initial, final = 5.00021 2.62507e-09 Force max component initial, final = 3.44595 6.48184e-10 Final line search alpha, max atom move = 1 6.48184e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8869 | 1.8869 | 1.8869 | 0.0 | 79.78 Neigh | 0.17677 | 0.17677 | 0.17677 | 0.0 | 7.47 Comm | 0.11301 | 0.11301 | 0.11301 | 0.0 | 4.78 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.03 Other | | 0.1875 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 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 : 761335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761335 -2001.4641 -2001.4641 4920.5189 4333.2069 -3179.1174 13607.467 -2001.4641 0 761400 -2001.4985 -2001.4985 263.63316 134.2822 429.90238 226.71489 -2001.4985 0 761500 -2001.4991 -2001.4991 2.9411798 -15.750398 46.494224 -21.920287 -2001.4991 0 761600 -2001.4991 -2001.4991 -5.3452486 3.2680148 -5.7553398 -13.548421 -2001.4991 0 761700 -2001.4991 -2001.4991 0.69599774 1.3193711 0.74674417 0.021877912 -2001.4991 0 761800 -2001.4991 -2001.4991 -0.4589698 -0.33697101 -0.58278795 -0.45715044 -2001.4991 0 761900 -2001.4991 -2001.4991 0.04492171 0.022479282 0.067440929 0.044844919 -2001.4991 0 762000 -2001.4991 -2001.4991 -0.00073245883 -0.0079076204 0.0090774563 -0.0033672123 -2001.4991 0 762100 -2001.4991 -2001.4991 -7.1806456e-07 -1.938682e-07 -1.4904258e-06 -4.6989966e-07 -2001.4991 0 762200 -2001.4991 -2001.4991 -1.0615041e-06 -4.7847812e-07 -1.0991943e-06 -1.60684e-06 -2001.4991 0 762300 -2001.4991 -2001.4991 -1.115676e-08 6.260984e-08 -1.6463363e-07 6.8553512e-08 -2001.4991 0 762336 -2001.4991 -2001.4991 9.2337979e-09 4.3499792e-08 1.862575e-09 -1.7660973e-08 -2001.4991 0 Loop time of 3.38103 on 1 procs for 1001 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 = -2001.46410274 -2001.49912552 -2001.49912552 Force two-norm initial, final = 11.0575 3.70431e-11 Force max component initial, final = 9.77968 3.12688e-11 Final line search alpha, max atom move = 1 3.12688e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6389 | 2.6389 | 2.6389 | 0.0 | 78.05 Neigh | 0.32612 | 0.32612 | 0.32612 | 0.0 | 9.65 Comm | 0.13799 | 0.13799 | 0.13799 | 0.0 | 4.08 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.03 Other | | 0.2766 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 190 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762336 -2000.2827 -2000.2827 8438.695 3492.1178 -1971.5456 23795.513 -2000.2827 0 762400 -2000.3807 -2000.3807 -166.95595 -151.88645 -164.04306 -184.93833 -2000.3807 0 762500 -2000.3827 -2000.3827 33.462436 55.718868 37.628127 7.0403136 -2000.3827 0 762600 -2000.3827 -2000.3827 -7.412236 -7.4578602 -10.518497 -4.2603511 -2000.3827 0 762700 -2000.3828 -2000.3828 7.5827716 6.6782483 9.630636 6.4394304 -2000.3828 0 762800 -2000.3828 -2000.3828 -10.739021 -8.8762543 -11.598973 -11.741836 -2000.3828 0 762900 -2000.3828 -2000.3828 -0.056170348 -0.03599957 -0.02174748 -0.11076399 -2000.3828 0 763000 -2000.3828 -2000.3828 -0.026991028 -0.063689877 -0.0031483527 -0.014134853 -2000.3828 0 763100 -2000.3828 -2000.3828 -0.00036668114 -0.00039010686 -0.00036731638 -0.00034262018 -2000.3828 0 763200 -2000.3828 -2000.3828 -4.4266991e-06 -7.2086021e-06 2.1299521e-06 -8.2014474e-06 -2000.3828 0 763300 -2000.3828 -2000.3828 -6.2115499e-07 -7.6998967e-07 -4.0841327e-07 -6.8506203e-07 -2000.3828 0 763394 -2000.3828 -2000.3828 -9.8226304e-08 -1.1540735e-07 1.9536443e-08 -1.9880801e-07 -2000.3828 0 Loop time of 3.5193 on 1 procs for 1058 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 = -2000.28272027 -2000.38275217 -2000.38275217 Force two-norm initial, final = 18.33 1.70024e-10 Force max component initial, final = 17.1057 1.42903e-10 Final line search alpha, max atom move = 1 1.42903e-10 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7627 | 2.7627 | 2.7627 | 0.0 | 78.50 Neigh | 0.39106 | 0.39106 | 0.39106 | 0.0 | 11.11 Comm | 0.067821 | 0.067821 | 0.067821 | 0.0 | 1.93 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.03 Other | | 0.2963 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 172 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763394 -1998.8487 -1998.8487 10622.732 2076.7959 -1047.5488 30838.949 -1998.8487 0 763400 -1998.9575 -1998.9575 -858.55049 480.90628 -413.6346 -2642.9231 -1998.9575 0 763500 -1999.007 -1999.007 -99.242142 444.67301 -289.00569 -453.39376 -1999.007 0 763600 -1999.0077 -1999.0077 -5.2667229 -1.4166814 -4.4184629 -9.9650244 -1999.0077 0 763700 -1999.0077 -1999.0077 19.465678 27.494413 13.616012 17.286608 -1999.0077 0 763800 -1999.0077 -1999.0077 -0.90512445 -3.3905059 -0.89954405 1.5746766 -1999.0077 0 763900 -1999.0077 -1999.0077 0.26687327 -0.02345942 -0.7900763 1.6141555 -1999.0077 0 764000 -1999.0077 -1999.0077 0.060906556 0.87065649 -1.0157858 0.327849 -1999.0077 0 764100 -1999.0077 -1999.0077 -0.61255048 -0.51563355 -0.71605153 -0.60596635 -1999.0077 0 764200 -1999.0077 -1999.0077 0.15714368 -0.065811999 0.039278068 0.49796496 -1999.0077 0 764300 -1999.0077 -1999.0077 0.00059706831 -0.042373166 0.0093770439 0.034787327 -1999.0077 0 764400 -1999.0077 -1999.0077 -0.00057463391 0.0026585946 -0.001048862 -0.0033336344 -1999.0077 0 764500 -1999.0077 -1999.0077 -2.2522384e-07 -1.1417488e-05 6.8008373e-06 3.9409793e-06 -1999.0077 0 764589 -1999.0077 -1999.0077 -2.1184444e-08 -3.4561753e-08 -2.4932168e-08 -4.0594098e-09 -1999.0077 0 Loop time of 3.92935 on 1 procs for 1195 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 = -1998.84872962 -1999.00767224 -1999.00767224 Force two-norm initial, final = 23.4931 4.79071e-11 Force max component initial, final = 22.1774 2.48694e-11 Final line search alpha, max atom move = 1 2.48694e-11 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0157 | 3.0157 | 3.0157 | 0.0 | 76.75 Neigh | 0.42995 | 0.42995 | 0.42995 | 0.0 | 10.94 Comm | 0.15107 | 0.15107 | 0.15107 | 0.0 | 3.84 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.01 Modify | 0.0012915 | 0.0012915 | 0.0012915 | 0.0 | 0.03 Other | | 0.331 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 212 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764589 -1997.3622 -1997.3622 11425.93 726.47064 -252.63021 33803.949 -1997.3622 0 764600 -1997.513 -1997.513 -1290.8615 -1040.4172 -1139.9248 -1692.2425 -1997.513 0 764700 -1997.5479 -1997.5479 -30.820699 -113.38712 251.34202 -230.41699 -1997.5479 0 764800 -1997.5481 -1997.5481 -45.835749 -72.498236 -11.34858 -53.660429 -1997.5481 0 764900 -1997.5481 -1997.5481 2.4594162 3.4559371 -0.87662182 4.7989334 -1997.5481 0 765000 -1997.5481 -1997.5481 -6.0827567 -12.392442 0.29328949 -6.1491172 -1997.5481 0 765100 -1997.5481 -1997.5481 0.58069801 1.2675583 0.20306487 0.27147083 -1997.5481 0 765132 -1997.5481 -1997.5481 0.19017375 0.14847716 0.3920124 0.030031692 -1997.5481 0 Loop time of 2.03252 on 1 procs for 543 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 = -1997.36224 -1997.5481419 -1997.5481419 Force two-norm initial, final = 25.6819 0.000385656 Force max component initial, final = 24.3217 0.000282192 Final line search alpha, max atom move = 1 0.000282192 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4533 | 1.4533 | 1.4533 | 0.0 | 71.50 Neigh | 0.38044 | 0.38044 | 0.38044 | 0.0 | 18.72 Comm | 0.10249 | 0.10249 | 0.10249 | 0.0 | 5.04 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.03 Other | | 0.09554 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 208 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765132 -1995.9492 -1995.9492 11236.22 -293.64477 190.54794 33811.758 -1995.9492 0 765200 -1996.1291 -1996.1291 80.960651 182.86808 -84.005378 144.01925 -1996.1291 0 765300 -1996.1313 -1996.1313 -22.960506 -26.489432 8.341012 -50.733097 -1996.1313 0 765400 -1996.1314 -1996.1314 -4.8495549 -8.0613137 -8.5673413 2.0799902 -1996.1314 0 765500 -1996.1314 -1996.1314 -3.3386967 -2.4821754 -3.6833893 -3.8505255 -1996.1314 0 765600 -1996.1314 -1996.1314 0.038632339 0.66238181 -1.6077418 1.061257 -1996.1314 0 765700 -1996.1314 -1996.1314 -0.29389316 0.26358622 -2.2534441 1.1081784 -1996.1314 0 765800 -1996.1314 -1996.1314 -0.70577822 -0.85735107 -0.47377843 -0.78620515 -1996.1314 0 765900 -1996.1314 -1996.1314 -0.079479291 -0.49027738 -0.0081173866 0.2599569 -1996.1314 0 766000 -1996.1314 -1996.1314 -0.00020020662 5.9890035e-05 -7.0455003e-05 -0.00059005489 -1996.1314 0 766100 -1996.1314 -1996.1314 -4.232986e-05 -4.1195463e-05 -5.5242351e-05 -3.0551766e-05 -1996.1314 0 766200 -1996.1314 -1996.1314 2.1636914e-07 3.7142314e-07 3.3997572e-07 -6.2291449e-08 -1996.1314 0 766216 -1996.1314 -1996.1314 1.0615147e-07 -3.8782205e-07 1.5880597e-07 5.4747049e-07 -1996.1314 0 Loop time of 3.38186 on 1 procs for 1084 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 = -1995.94923201 -1996.13137663 -1996.13137663 Force two-norm initial, final = 25.659 7.09017e-10 Force max component initial, final = 24.3406 3.94094e-10 Final line search alpha, max atom move = 1 3.94094e-10 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.526 | 2.526 | 2.526 | 0.0 | 74.69 Neigh | 0.40133 | 0.40133 | 0.40133 | 0.0 | 11.87 Comm | 0.14704 | 0.14704 | 0.14704 | 0.0 | 4.35 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.01 Modify | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.04 Other | | 0.306 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 174 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766216 -1994.6696 -1994.6696 10419.512 -970.48634 413.1804 31815.842 -1994.6696 0 766300 -1994.8273 -1994.8273 253.70945 553.11281 -790.60106 998.61661 -1994.8273 0 766400 -1994.8294 -1994.8294 3.1871959 -10.918009 8.1498484 12.329748 -1994.8294 0 766500 -1994.8294 -1994.8294 -8.1895951 -7.7007277 0.52938981 -17.397447 -1994.8294 0 766600 -1994.8294 -1994.8294 -2.3660504 -5.5545249 0.293444 -1.8370704 -1994.8294 0 766700 -1994.8294 -1994.8294 -0.60737262 -1.3762891 0.81025142 -1.2560802 -1994.8294 0 766785 -1994.8294 -1994.8294 0.55721159 1.5773677 -0.40525224 0.49951934 -1994.8294 0 Loop time of 1.79541 on 1 procs for 569 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.66959033 -1994.82944649 -1994.82944649 Force two-norm initial, final = 24.1294 0.00126965 Force max component initial, final = 22.9166 0.00113689 Final line search alpha, max atom move = 1 0.00113689 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0501 | 1.0501 | 1.0501 | 0.0 | 58.49 Neigh | 0.48175 | 0.48175 | 0.48175 | 0.0 | 26.83 Comm | 0.12115 | 0.12115 | 0.12115 | 0.0 | 6.75 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.04 Other | | 0.1416 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 219 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766785 -1994.5184 -1994.5184 2253.248 537.2353 -742.73177 6965.2406 -1994.5184 0 766800 -1994.5254 -1994.5254 -2439.1914 -4489.9068 -2160.7823 -666.88522 -1994.5254 0 766900 -1994.5268 -1994.5268 -38.941326 -112.18457 49.14114 -53.780547 -1994.5268 0 767000 -1994.5268 -1994.5268 -4.3729436 -2.8689261 -4.5561378 -5.693767 -1994.5268 0 767100 -1994.5268 -1994.5268 -0.10094459 -0.43325702 0.69337597 -0.56295272 -1994.5268 0 767200 -1994.5268 -1994.5268 0.73873494 0.12372441 1.861786 0.23069439 -1994.5268 0 767300 -1994.5268 -1994.5268 -0.053265347 -0.18898672 -0.10579572 0.1349864 -1994.5268 0 767400 -1994.5268 -1994.5268 0.069589023 0.15649963 0.093619767 -0.04135233 -1994.5268 0 767473 -1994.5268 -1994.5268 -0.0079030984 -0.01205637 -0.026090411 0.014437486 -1994.5268 0 Loop time of 1.74669 on 1 procs for 688 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 = -1994.51839874 -1994.52684075 -1994.52684075 Force two-norm initial, final = 5.3173 2.5967e-05 Force max component initial, final = 5.0197 1.88055e-05 Final line search alpha, max atom move = 1 1.88055e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3203 | 1.3203 | 1.3203 | 0.0 | 75.59 Neigh | 0.18381 | 0.18381 | 0.18381 | 0.0 | 10.52 Comm | 0.091401 | 0.091401 | 0.091401 | 0.0 | 5.23 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.04 Other | | 0.1502 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767473 -1993.2468 -1993.2468 9436.3207 -1084.0579 347.70375 29045.316 -1993.2468 0 767500 -1993.3655 -1993.3655 -69.89413 -1525.8482 983.79532 332.37049 -1993.3655 0 767600 -1993.3771 -1993.3771 68.865803 356.79912 -172.01441 21.812691 -1993.3771 0 767700 -1993.3775 -1993.3775 -40.028377 -5.0296286 -74.701958 -40.353545 -1993.3775 0 767800 -1993.3775 -1993.3775 -13.710475 -33.59216 -0.58704093 -6.9522242 -1993.3775 0 767900 -1993.3775 -1993.3775 -6.7188484 9.6325496 -19.915912 -9.8731828 -1993.3775 0 768000 -1993.3775 -1993.3775 -0.13816835 -0.12775514 -0.16257815 -0.12417177 -1993.3775 0 768100 -1993.3775 -1993.3775 0.0059416711 -0.0041823205 0.012997106 0.0090102281 -1993.3775 0 768200 -1993.3775 -1993.3775 -6.9306662e-05 -0.00015782386 -5.8925436e-06 -4.4203578e-05 -1993.3775 0 768265 -1993.3775 -1993.3775 2.2009204e-07 1.7588635e-07 2.2596377e-07 2.5842601e-07 -1993.3775 0 Loop time of 1.74227 on 1 procs for 792 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 = -1993.24684477 -1993.37754838 -1993.37754838 Force two-norm initial, final = 21.9959 3.53827e-10 Force max component initial, final = 20.9351 1.86264e-10 Final line search alpha, max atom move = 1 1.86264e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1801 | 1.1801 | 1.1801 | 0.0 | 67.74 Neigh | 0.32749 | 0.32749 | 0.32749 | 0.0 | 18.80 Comm | 0.067847 | 0.067847 | 0.067847 | 0.0 | 3.89 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.05 Other | | 0.1658 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 205 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768265 -1992.3009 -1992.3009 7863.029 -1569.3642 344.4414 24814.01 -1992.3009 0 768300 -1992.392 -1992.392 -59.383012 -717.84658 -1088.9798 1628.6773 -1992.392 0 768400 -1992.3979 -1992.3979 -282.30621 537.28066 -1071.3874 -312.81193 -1992.3979 0 768500 -1992.3981 -1992.3981 6.7492494 -3.6589194 -3.0973241 27.003992 -1992.3981 0 768600 -1992.3981 -1992.3981 6.2517584 10.581096 11.644954 -3.4707744 -1992.3981 0 768700 -1992.3981 -1992.3981 -0.33546416 -0.048664436 -1.0870378 0.12930977 -1992.3981 0 768800 -1992.3981 -1992.3981 0.079903556 0.073291969 0.1324594 0.033959299 -1992.3981 0 768900 -1992.3981 -1992.3981 -0.0096821444 -0.015371775 -0.0087278293 -0.0049468288 -1992.3981 0 769000 -1992.3981 -1992.3981 0.00018940931 0.00029709708 4.5016904e-06 0.00026662916 -1992.3981 0 769100 -1992.3981 -1992.3981 -1.6247481e-07 -1.5243007e-09 -4.4221294e-07 -4.3687189e-08 -1992.3981 0 769110 -1992.3981 -1992.3981 -1.0204175e-07 -4.719654e-08 1.3884848e-07 -3.9777718e-07 -1992.3981 0 Loop time of 2.39748 on 1 procs for 845 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.30091335 -1992.39810311 -1992.39810311 Force two-norm initial, final = 18.8154 3.11799e-10 Force max component initial, final = 17.8944 2.86852e-10 Final line search alpha, max atom move = 1 2.86852e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8044 | 1.8044 | 1.8044 | 0.0 | 75.26 Neigh | 0.27383 | 0.27383 | 0.27383 | 0.0 | 11.42 Comm | 0.11031 | 0.11031 | 0.11031 | 0.0 | 4.60 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.04 Other | | 0.2079 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 190 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769110 -1991.518 -1991.518 6497.1161 -1534.8629 299.03407 20727.177 -1991.518 0 769200 -1991.5863 -1991.5863 100.23038 355.89848 51.266387 -106.47374 -1991.5863 0 769300 -1991.5866 -1991.5866 16.745162 1.6314206 35.021387 13.582679 -1991.5866 0 769400 -1991.5866 -1991.5866 -39.873887 -36.692732 -86.7779 3.8489717 -1991.5866 0 769500 -1991.5866 -1991.5866 -3.4363018 -3.0164579 3.0906107 -10.383058 -1991.5866 0 769600 -1991.5866 -1991.5866 0.19610826 1.1682561 -0.40927953 -0.17065176 -1991.5866 0 769700 -1991.5866 -1991.5866 0.11226608 -0.010702654 -0.12533181 0.4728327 -1991.5866 0 769752 -1991.5866 -1991.5866 0.15927573 0.60701282 0.11642799 -0.24561362 -1991.5866 0 Loop time of 1.9624 on 1 procs for 642 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.51803862 -1991.58662675 -1991.58662675 Force two-norm initial, final = 15.7185 0.000678631 Force max component initial, final = 14.9539 0.000438124 Final line search alpha, max atom move = 1 0.000438124 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2262 | 1.2262 | 1.2262 | 0.0 | 62.48 Neigh | 0.49521 | 0.49521 | 0.49521 | 0.0 | 25.23 Comm | 0.066342 | 0.066342 | 0.066342 | 0.0 | 3.38 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.03 Other | | 0.1738 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 226 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769752 -1990.8914 -1990.8914 5153.8913 -1380.4984 218.92943 16623.243 -1990.8914 0 769800 -1990.9336 -1990.9336 231.88993 -440.48152 664.00844 472.14287 -1990.9336 0 769900 -1990.9362 -1990.9362 -71.293439 -140.09449 -22.741861 -51.043966 -1990.9362 0 770000 -1990.9362 -1990.9362 -10.152064 -9.9606518 -10.712518 -9.7830208 -1990.9362 0 770100 -1990.9362 -1990.9362 -0.73878109 2.6546992 -0.18601644 -4.685026 -1990.9362 0 770200 -1990.9362 -1990.9362 -1.2014623 4.3598758 -2.4617123 -5.5025505 -1990.9362 0 770300 -1990.9362 -1990.9362 0.0063228723 -0.060223384 0.06332676 0.015865241 -1990.9362 0 770400 -1990.9362 -1990.9362 0.0026738318 0.0017248383 0.0051801568 0.0011165003 -1990.9362 0 770500 -1990.9362 -1990.9362 0.00032023125 -9.8459071e-05 0.00074632507 0.00031282774 -1990.9362 0 770533 -1990.9362 -1990.9362 6.0464253e-07 -6.9422855e-07 -3.5751857e-06 6.0833418e-06 -1990.9362 0 Loop time of 2.57618 on 1 procs for 781 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.89137213 -1990.93619193 -1990.93619193 Force two-norm initial, final = 12.6108 5.20171e-09 Force max component initial, final = 11.9977 4.3906e-09 Final line search alpha, max atom move = 1 4.3906e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.924 | 1.924 | 1.924 | 0.0 | 74.68 Neigh | 0.33001 | 0.33001 | 0.33001 | 0.0 | 12.81 Comm | 0.141 | 0.141 | 0.141 | 0.0 | 5.47 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.013554 | 0.013554 | 0.013554 | 0.0 | 0.53 Other | | 0.1674 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62490 ave 62490 max 62490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62490 Ave neighs/atom = 538.707 Neighbor list builds = 190 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770533 -1990.4144 -1990.4144 3799.5078 -1310.967 143.8405 12565.65 -1990.4144 0 770600 -1990.4401 -1990.4401 64.318318 104.91393 -228.24881 316.28983 -1990.4401 0 770700 -1990.4406 -1990.4406 -66.771076 8.5058993 -153.24377 -55.575358 -1990.4406 0 770800 -1990.4406 -1990.4406 -33.001049 -52.838155 -31.506954 -14.658038 -1990.4406 0 770900 -1990.4406 -1990.4406 0.56694856 -1.555013 0.27558172 2.980277 -1990.4406 0 771000 -1990.4406 -1990.4406 -2.2309809 -2.8420417 -1.1058611 -2.7450398 -1990.4406 0 771100 -1990.4406 -1990.4406 -0.36191602 -0.25072375 -0.54218363 -0.29284068 -1990.4406 0 771200 -1990.4406 -1990.4406 0.20536802 0.17535927 0.12477793 0.31596687 -1990.4406 0 771300 -1990.4406 -1990.4406 -0.001288048 -0.00024353866 -0.00022315223 -0.0033974532 -1990.4406 0 771364 -1990.4406 -1990.4406 3.558442e-05 -7.7151976e-05 -0.00010090083 0.00028480607 -1990.4406 0 Loop time of 1.93162 on 1 procs for 831 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 = -1990.41441899 -1990.44056344 -1990.44056344 Force two-norm initial, final = 9.55252 4.15585e-07 Force max component initial, final = 9.07197 2.0562e-07 Final line search alpha, max atom move = 1 2.0562e-07 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.416 | 1.416 | 1.416 | 0.0 | 73.31 Neigh | 0.2889 | 0.2889 | 0.2889 | 0.0 | 14.96 Comm | 0.075808 | 0.075808 | 0.075808 | 0.0 | 3.92 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.05 Other | | 0.1497 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62490 ave 62490 max 62490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62490 Ave neighs/atom = 538.707 Neighbor list builds = 202 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771364 -1990.0801 -1990.0801 2754.9732 -804.94638 168.05691 8901.809 -1990.0801 0 771400 -1990.0924 -1990.0924 241.32489 -479.80755 944.98496 258.79726 -1990.0924 0 771500 -1990.0932 -1990.0932 10.395736 2.430142 14.64401 14.113057 -1990.0932 0 771600 -1990.0932 -1990.0932 -4.5370977 -2.0488157 -0.48980849 -11.072669 -1990.0932 0 771700 -1990.0932 -1990.0932 0.039828416 0.088406089 -0.26137016 0.29244932 -1990.0932 0 771800 -1990.0932 -1990.0932 -0.0026089493 0.001997472 -0.005374231 -0.0044500887 -1990.0932 0 771900 -1990.0932 -1990.0932 0.0024305415 0.0020456766 0.00080256989 0.0044433779 -1990.0932 0 772000 -1990.0932 -1990.0932 -2.8719062e-06 7.7522587e-06 -6.1035856e-06 -1.0264392e-05 -1990.0932 0 772100 -1990.0932 -1990.0932 -2.7090427e-07 -3.0829446e-07 -2.752527e-07 -2.2916565e-07 -1990.0932 0 772156 -1990.0932 -1990.0932 -4.8083368e-08 3.840975e-08 -1.179765e-08 -1.708622e-07 -1990.0932 0 Loop time of 2.50102 on 1 procs for 792 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.08006924 -1990.09319415 -1990.09319415 Force two-norm initial, final = 6.75162 1.39672e-10 Force max component initial, final = 6.42832 1.23386e-10 Final line search alpha, max atom move = 1 1.23386e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0211 | 2.0211 | 2.0211 | 0.0 | 80.81 Neigh | 0.1459 | 0.1459 | 0.1459 | 0.0 | 5.83 Comm | 0.083514 | 0.083514 | 0.083514 | 0.0 | 3.34 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.04 Other | | 0.2493 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772156 -1989.8838 -1989.8838 1652.0472 -407.33889 150.61919 5212.8613 -1989.8838 0 772200 -1989.8881 -1989.8881 4.6014523 -437.91669 174.55388 277.16716 -1989.8881 0 772300 -1989.8883 -1989.8883 -19.828239 -40.778918 36.332124 -55.037923 -1989.8883 0 772400 -1989.8883 -1989.8883 6.0972713 5.2595065 1.7954887 11.236819 -1989.8883 0 772500 -1989.8883 -1989.8883 2.1975359 0.38359536 7.4907848 -1.2817725 -1989.8883 0 772600 -1989.8883 -1989.8883 -0.060162391 -0.1834482 -0.022511421 0.025472443 -1989.8883 0 772700 -1989.8883 -1989.8883 0.14956956 0.25559311 0.038710019 0.15440556 -1989.8883 0 772720 -1989.8883 -1989.8883 0.043154611 0.030873333 0.2039092 -0.1053187 -1989.8883 0 Loop time of 1.67554 on 1 procs for 564 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.8837576 -1989.88833063 -1989.88833063 Force two-norm initial, final = 3.95004 0.000196799 Force max component initial, final = 3.76505 0.00014729 Final line search alpha, max atom move = 1 0.00014729 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.182 | 1.182 | 1.182 | 0.0 | 70.54 Neigh | 0.27037 | 0.27037 | 0.27037 | 0.0 | 16.14 Comm | 0.053538 | 0.053538 | 0.053538 | 0.0 | 3.20 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.04 Other | | 0.1688 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62485 ave 62485 max 62485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62485 Ave neighs/atom = 538.664 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772720 -1989.8238 -1989.8238 477.32622 -151.59761 2.5100268 1581.0662 -1989.8238 0 772800 -1989.8242 -1989.8242 10.378869 -1.5252473 22.719209 9.9426451 -1989.8242 0 772900 -1989.8242 -1989.8242 -0.29402188 -0.55997606 -0.49758314 0.17549354 -1989.8242 0 773000 -1989.8242 -1989.8242 0.0017289088 0.072451332 0.29088396 -0.35814856 -1989.8242 0 773100 -1989.8242 -1989.8242 3.2919153e-05 0.00080491475 0.00087540094 -0.0015815582 -1989.8242 0 773200 -1989.8242 -1989.8242 -4.799916e-07 -8.074821e-07 -5.9605298e-07 -3.6439732e-08 -1989.8242 0 773201 -1989.8242 -1989.8242 1.2803076e-06 9.9008172e-07 1.8890949e-06 9.6174614e-07 -1989.8242 0 Loop time of 1.49925 on 1 procs for 481 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 = -1989.82376548 -1989.82420904 -1989.82420904 Force two-norm initial, final = 1.20133 1.96697e-09 Force max component initial, final = 1.14207 1.36461e-09 Final line search alpha, max atom move = 1 1.36461e-09 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1403 | 1.1403 | 1.1403 | 0.0 | 76.06 Neigh | 0.095983 | 0.095983 | 0.095983 | 0.0 | 6.40 Comm | 0.059288 | 0.059288 | 0.059288 | 0.0 | 3.95 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.03 Other | | 0.203 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62445 ave 62445 max 62445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62445 Ave neighs/atom = 538.319 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 : 773201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773201 -1989.8994 -1989.8994 -462.51088 342.89059 23.328443 -1753.7517 -1989.8994 0 773300 -1989.9 -1989.9 -48.363995 34.008399 -120.64906 -58.451321 -1989.9 0 773400 -1989.9 -1989.9 2.2157477 1.1919121 4.0012991 1.4540319 -1989.9 0 773500 -1989.9 -1989.9 -3.0443846 -3.6388668 -2.8676319 -2.6266551 -1989.9 0 773600 -1989.9 -1989.9 -0.084958539 -0.09834341 0.09363745 -0.25016966 -1989.9 0 773700 -1989.9 -1989.9 -0.034964673 -0.047339914 -0.045268525 -0.012285579 -1989.9 0 773800 -1989.9 -1989.9 -0.012061229 -0.014808743 -0.012736618 -0.0086383252 -1989.9 0 773900 -1989.9 -1989.9 -0.0010120473 -0.00073553792 -0.0008525201 -0.0014480838 -1989.9 0 774000 -1989.9 -1989.9 -1.3323949e-07 6.1150071e-07 -3.0898767e-07 -7.022315e-07 -1989.9 0 774050 -1989.9 -1989.9 -1.0665488e-07 -1.4541983e-07 -9.1646983e-08 -8.2897813e-08 -1989.9 0 Loop time of 2.45776 on 1 procs for 849 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 = -1989.89939304 -1989.89996299 -1989.89996299 Force two-norm initial, final = 1.35234 1.58023e-10 Force max component initial, final = 1.26684 1.05042e-10 Final line search alpha, max atom move = 1 1.05042e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7978 | 1.7978 | 1.7978 | 0.0 | 73.15 Neigh | 0.22156 | 0.22156 | 0.22156 | 0.0 | 9.01 Comm | 0.12157 | 0.12157 | 0.12157 | 0.0 | 4.95 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.04 Other | | 0.3157 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62445 ave 62445 max 62445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62445 Ave neighs/atom = 538.319 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774050 -1990.1103 -1990.1103 -1644.3584 461.40358 -146.55529 -5247.9235 -1990.1103 0 774100 -1990.115 -1990.115 -48.001324 -53.702629 -43.718363 -46.58298 -1990.115 0 774200 -1990.1152 -1990.1152 -64.794146 -133.02704 -85.771992 24.416599 -1990.1152 0 774300 -1990.1152 -1990.1152 0.78236156 6.5411963 -5.3047931 1.1106814 -1990.1152 0 774400 -1990.1152 -1990.1152 -0.26443439 -0.12671345 -0.5081652 -0.15842451 -1990.1152 0 774480 -1990.1152 -1990.1152 0.47440286 -0.15973014 0.78931342 0.7936253 -1990.1152 0 Loop time of 1.78913 on 1 procs for 430 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 = -1990.11033 -1990.11522956 -1990.11522956 Force two-norm initial, final = 3.97898 0.000828438 Force max component initial, final = 3.79077 0.000573263 Final line search alpha, max atom move = 1 0.000573263 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2595 | 1.2595 | 1.2595 | 0.0 | 70.40 Neigh | 0.34083 | 0.34083 | 0.34083 | 0.0 | 19.05 Comm | 0.061574 | 0.061574 | 0.061574 | 0.0 | 3.44 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.0044541 | 0.0044541 | 0.0044541 | 0.0 | 0.25 Other | | 0.1226 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 Neighbor list builds = 136 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774480 -1990.46 -1990.46 -2611.5093 807.99738 -112.75142 -8529.7739 -1990.46 0 774500 -1990.4715 -1990.4715 260.02327 -2038.8642 971.6674 1847.2666 -1990.4715 0 774600 -1990.4732 -1990.4732 -32.965488 -70.706032 -42.593917 14.403485 -1990.4732 0 774700 -1990.4732 -1990.4732 -13.397431 -25.647712 -7.2581353 -7.2864462 -1990.4732 0 774800 -1990.4732 -1990.4732 -0.87824757 -0.66795353 -0.88102305 -1.0857662 -1990.4732 0 774900 -1990.4732 -1990.4732 0.03840829 0.041256189 0.040178655 0.033790027 -1990.4732 0 775000 -1990.4732 -1990.4732 -0.0010316839 -0.001232852 -0.001000365 -0.0008618347 -1990.4732 0 775099 -1990.4732 -1990.4732 -2.2587194e-05 -1.5272814e-05 -2.6444041e-05 -2.6044727e-05 -1990.4732 0 Loop time of 2.38499 on 1 procs for 619 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 = -1990.45998598 -1990.47322256 -1990.47322256 Force two-norm initial, final = 6.47167 2.91585e-08 Force max component initial, final = 6.1607 1.90964e-08 Final line search alpha, max atom move = 1 1.90964e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7862 | 1.7862 | 1.7862 | 0.0 | 74.90 Neigh | 0.34286 | 0.34286 | 0.34286 | 0.0 | 14.38 Comm | 0.097959 | 0.097959 | 0.097959 | 0.0 | 4.11 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.03 Other | | 0.157 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 150 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775099 -1990.9536 -1990.9536 -3687.3192 968.0168 -207.15783 -11822.817 -1990.9536 0 775100 -1990.9549 -1990.9549 1884.4571 2775.7992 2354.7214 522.85072 -1990.9549 0 775200 -1990.9794 -1990.9794 -357.94947 -234.65582 -735.54278 -103.6498 -1990.9794 0 775300 -1990.9795 -1990.9795 0.46151497 -119.29647 -3.8517707 124.53278 -1990.9795 0 775400 -1990.9795 -1990.9795 2.6537073 -2.5320498 2.1277308 8.3654408 -1990.9795 0 775500 -1990.9795 -1990.9795 -3.9575554 -2.8976679 -6.4933328 -2.4816653 -1990.9795 0 775600 -1990.9795 -1990.9795 1.4262365 2.9277702 0.66187167 0.68906764 -1990.9795 0 775700 -1990.9795 -1990.9795 -0.63768337 -0.76005259 -0.063122477 -1.089875 -1990.9795 0 775800 -1990.9795 -1990.9795 0.8152583 0.50366765 0.6851392 1.2569681 -1990.9795 0 775900 -1990.9795 -1990.9795 0.079839553 0.37505512 0.048342984 -0.18387944 -1990.9795 0 776000 -1990.9795 -1990.9795 -0.11141049 -0.10326833 -0.41554268 0.18457954 -1990.9795 0 776100 -1990.9795 -1990.9795 -0.06819101 -0.061424966 -0.12442551 -0.01872255 -1990.9795 0 776200 -1990.9795 -1990.9795 -0.0021066932 0.014891866 -0.019041294 -0.0021706517 -1990.9795 0 776300 -1990.9795 -1990.9795 -4.6183332e-05 -4.4820548e-05 -2.3996249e-05 -6.97332e-05 -1990.9795 0 776359 -1990.9795 -1990.9795 -1.7864793e-07 -2.3141091e-07 8.671301e-08 -3.9124589e-07 -1990.9795 0 Loop time of 4.25492 on 1 procs for 1260 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 = -1990.95361208 -1990.97947832 -1990.97947832 Force two-norm initial, final = 8.96111 3.53201e-10 Force max component initial, final = 8.53761 2.82529e-10 Final line search alpha, max atom move = 1 2.82529e-10 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4024 | 3.4024 | 3.4024 | 0.0 | 79.96 Neigh | 0.26565 | 0.26565 | 0.26565 | 0.0 | 6.24 Comm | 0.16353 | 0.16353 | 0.16353 | 0.0 | 3.84 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.01 Modify | 0.0014038 | 0.0014038 | 0.0014038 | 0.0 | 0.03 Other | | 0.4216 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62493 ave 62493 max 62493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62493 Ave neighs/atom = 538.733 Neighbor list builds = 160 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776359 -1991.5975 -1991.5975 -4671.6525 1174.3814 -237.00607 -14952.333 -1991.5975 0 776400 -1991.6376 -1991.6376 -822.71538 -230.94253 -1674.9337 -562.26991 -1991.6376 0 776500 -1991.6401 -1991.6401 -67.247663 -19.703537 -64.304878 -117.73457 -1991.6401 0 776600 -1991.6402 -1991.6402 10.647427 4.2726993 9.2900683 18.379513 -1991.6402 0 776700 -1991.6402 -1991.6402 -5.0369973 -4.8227383 -8.3682569 -1.9199967 -1991.6402 0 776800 -1991.6402 -1991.6402 4.0610404 6.8191942 2.9800043 2.3839226 -1991.6402 0 776900 -1991.6402 -1991.6402 -0.55522443 -1.80544 -1.1616288 1.3013956 -1991.6402 0 777000 -1991.6402 -1991.6402 0.3257385 -0.007403634 1.3643631 -0.37974401 -1991.6402 0 777100 -1991.6402 -1991.6402 -0.017494868 0.0016313639 -0.081442911 0.027326943 -1991.6402 0 777200 -1991.6402 -1991.6402 -0.00038825543 -0.00062396337 0.00082739424 -0.0013681971 -1991.6402 0 777300 -1991.6402 -1991.6402 -1.6614355e-05 -1.459242e-05 -4.3684528e-05 8.4338842e-06 -1991.6402 0 777400 -1991.6402 -1991.6402 5.4728205e-07 8.0924545e-07 1.7196752e-07 6.6063318e-07 -1991.6402 0 777426 -1991.6402 -1991.6402 -2.1330686e-07 3.8563896e-07 -1.1243085e-07 -9.131287e-07 -1991.6402 0 Loop time of 2.59254 on 1 procs for 1067 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 = -1991.59752077 -1991.64022754 -1991.64022754 Force two-norm initial, final = 11.3375 7.24352e-10 Force max component initial, final = 10.7948 6.59231e-10 Final line search alpha, max atom move = 1 6.59231e-10 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.998 | 1.998 | 1.998 | 0.0 | 77.07 Neigh | 0.32173 | 0.32173 | 0.32173 | 0.0 | 12.41 Comm | 0.085028 | 0.085028 | 0.085028 | 0.0 | 3.28 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.04 Other | | 0.1864 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 178 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 : 777426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777426 -1992.3995 -1992.3995 -5701.0127 1253.2198 -296.02126 -18060.237 -1992.3995 0 777500 -1992.4619 -1992.4619 -1090.2503 -2664.3588 308.88386 -915.27591 -1992.4619 0 777600 -1992.4629 -1992.4629 -7.1037229 -23.625941 -15.320815 17.635588 -1992.4629 0 777700 -1992.463 -1992.463 -32.599936 -4.2052901 -43.006878 -50.58764 -1992.463 0 777800 -1992.463 -1992.463 0.85401671 -4.1725559 8.2120681 -1.4774621 -1992.463 0 777900 -1992.463 -1992.463 6.579803 9.577203 7.4900634 2.6721428 -1992.463 0 778000 -1992.463 -1992.463 0.0022372802 -0.0042693421 0.0063904774 0.0045907053 -1992.463 0 778100 -1992.463 -1992.463 3.9857894e-05 4.2760077e-05 3.3786839e-05 4.3026765e-05 -1992.463 0 778200 -1992.463 -1992.463 -3.7735548e-07 1.8519411e-06 -7.6791322e-07 -2.2160943e-06 -1992.463 0 778256 -1992.463 -1992.463 -3.6319535e-07 -1.4772046e-07 -4.8456079e-07 -4.573048e-07 -1992.463 0 Loop time of 1.84849 on 1 procs for 830 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.39950774 -1992.46296733 -1992.46296733 Force two-norm initial, final = 13.6913 4.98089e-10 Force max component initial, final = 13.0344 3.49597e-10 Final line search alpha, max atom move = 1 3.49597e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3516 | 1.3516 | 1.3516 | 0.0 | 73.12 Neigh | 0.29137 | 0.29137 | 0.29137 | 0.0 | 15.76 Comm | 0.058285 | 0.058285 | 0.058285 | 0.0 | 3.15 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.05 Other | | 0.1462 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 204 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778256 -1993.3647 -1993.3647 -6758.2216 1173.9121 -302.52898 -21146.048 -1993.3647 0 778300 -1993.4487 -1993.4487 379.10315 -2674.9362 1050.9288 2761.3168 -1993.4487 0 778400 -1993.453 -1993.453 -81.294053 -84.089896 -26.628422 -133.16384 -1993.453 0 778500 -1993.4531 -1993.4531 -49.526988 47.981822 -111.76108 -84.801703 -1993.4531 0 778600 -1993.4531 -1993.4531 2.2618321 3.4476464 1.4519486 1.8859012 -1993.4531 0 778700 -1993.4531 -1993.4531 0.056888239 0.93657107 0.10813972 -0.87404607 -1993.4531 0 778800 -1993.4531 -1993.4531 0.69637379 0.61381754 1.7911685 -0.31586467 -1993.4531 0 778900 -1993.4531 -1993.4531 0.70221693 0.15250631 0.38129175 1.5728527 -1993.4531 0 779000 -1993.4531 -1993.4531 0.81598812 1.1737816 0.92433285 0.34984989 -1993.4531 0 779100 -1993.4531 -1993.4531 0.23568629 0.26565617 0.02758052 0.41382219 -1993.4531 0 779200 -1993.4531 -1993.4531 0.22940004 0.06508203 0.28978134 0.33333676 -1993.4531 0 779300 -1993.4531 -1993.4531 0.086340429 0.050963096 0.13682472 0.071233471 -1993.4531 0 779400 -1993.4531 -1993.4531 -0.011683231 -0.012942855 -0.0081602224 -0.013946615 -1993.4531 0 779461 -1993.4531 -1993.4531 0.00067440605 0.00017225216 0.0012649684 0.00058599756 -1993.4531 0 Loop time of 2.58261 on 1 procs for 1205 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 = -1993.36473535 -1993.45314533 -1993.45314533 Force two-norm initial, final = 16.0182 1.38193e-06 Force max component initial, final = 15.2557 9.12236e-07 Final line search alpha, max atom move = 1 9.12236e-07 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0075 | 2.0075 | 2.0075 | 0.0 | 77.73 Neigh | 0.2793 | 0.2793 | 0.2793 | 0.0 | 10.81 Comm | 0.090907 | 0.090907 | 0.090907 | 0.0 | 3.52 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.05 Other | | 0.2034 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62573 ave 62573 max 62573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62573 Ave neighs/atom = 539.422 Neighbor list builds = 188 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779461 -1994.4961 -1994.4961 -7728.721 933.5981 -213.68075 -23906.08 -1994.4961 0 779500 -1994.6044 -1994.6044 -1828.8873 35.409794 -1033.4257 -4488.6459 -1994.6044 0 779600 -1994.6118 -1994.6118 -49.323371 -257.43919 -214.82104 324.29012 -1994.6118 0 779700 -1994.612 -1994.612 -26.259635 41.917631 -58.618956 -62.077579 -1994.612 0 779800 -1994.612 -1994.612 -2.6387548 8.2519892 -35.109427 18.941174 -1994.612 0 779900 -1994.612 -1994.612 0.25351176 -0.20680606 1.2934536 -0.32611228 -1994.612 0 780000 -1994.612 -1994.612 -0.15872608 -0.42577528 0.18193035 -0.23233331 -1994.612 0 780100 -1994.612 -1994.612 -0.1112808 -0.034037444 -0.30885783 0.0090528668 -1994.612 0 780200 -1994.612 -1994.612 -0.010785369 -0.0069829031 -0.0091362808 -0.016236924 -1994.612 0 780300 -1994.612 -1994.612 -5.2749372e-07 -3.8548961e-06 -3.9801526e-06 6.2525675e-06 -1994.612 0 780400 -1994.612 -1994.612 -1.0448495e-08 5.6134414e-08 4.4622652e-08 -1.3210255e-07 -1994.612 0 780402 -1994.612 -1994.612 -9.7165583e-08 -7.661516e-08 -2.2093688e-08 -1.927879e-07 -1994.612 0 Loop time of 2.35827 on 1 procs for 941 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 = -1994.4960762 -1994.61201539 -1994.61201539 Force two-norm initial, final = 18.1058 2.49158e-10 Force max component initial, final = 17.2391 1.39025e-10 Final line search alpha, max atom move = 1 1.39025e-10 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6896 | 1.6896 | 1.6896 | 0.0 | 71.65 Neigh | 0.35922 | 0.35922 | 0.35922 | 0.0 | 15.23 Comm | 0.095697 | 0.095697 | 0.095697 | 0.0 | 4.06 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.04 Other | | 0.2125 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 237 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780402 -1995.7888 -1995.7888 -8516.874 710.25047 -51.580585 -26209.292 -1995.7888 0 780500 -1995.9311 -1995.9311 213.29755 268.77312 156.52073 214.59879 -1995.9311 0 780600 -1995.9318 -1995.9318 -70.474979 -184.10489 -84.026042 56.705997 -1995.9318 0 780700 -1995.9318 -1995.9318 -13.839752 -24.310154 -12.830108 -4.3789954 -1995.9318 0 780800 -1995.9318 -1995.9318 2.0556044 12.347196 -28.142931 21.962548 -1995.9318 0 780900 -1995.9318 -1995.9318 -3.8523124 -2.6363306 -7.819501 -1.1011057 -1995.9318 0 781000 -1995.9318 -1995.9318 11.671307 15.266446 6.7315278 13.015948 -1995.9318 0 781100 -1995.9318 -1995.9318 0.035773054 -0.043444617 0.2130549 -0.062291123 -1995.9318 0 781200 -1995.9318 -1995.9318 0.0019018218 0.010526452 -3.3102527e-05 -0.0047878837 -1995.9318 0 781300 -1995.9318 -1995.9318 -5.3441574e-06 -2.1461673e-06 -6.0752392e-06 -7.8110656e-06 -1995.9318 0 781382 -1995.9318 -1995.9318 6.2124526e-08 -2.7284293e-08 7.6467201e-08 1.3719067e-07 -1995.9318 0 Loop time of 2.42278 on 1 procs for 980 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 = -1995.78878075 -1995.93181087 -1995.93181087 Force two-norm initial, final = 19.8591 1.19857e-10 Force max component initial, final = 18.8903 9.88827e-11 Final line search alpha, max atom move = 1 9.88827e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7552 | 1.7552 | 1.7552 | 0.0 | 72.45 Neigh | 0.32949 | 0.32949 | 0.32949 | 0.0 | 13.60 Comm | 0.085787 | 0.085787 | 0.085787 | 0.0 | 3.54 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.04 Other | | 0.2511 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 270 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781382 -1997.2169 -1997.2169 -9250.7979 138.34206 149.37331 -28040.109 -1997.2169 0 781400 -1997.357 -1997.357 -1077.1852 -834.12402 -626.58194 -1770.8497 -1997.357 0 781500 -1997.3813 -1997.3813 172.64405 123.97645 171.1433 222.81241 -1997.3813 0 781600 -1997.3818 -1997.3818 -2.5296505 23.039596 29.45404 -60.082588 -1997.3818 0 781700 -1997.3818 -1997.3818 12.260588 11.310751 34.651691 -9.1806771 -1997.3818 0 781800 -1997.3818 -1997.3818 -2.3778443 1.2288208 -7.0829069 -1.2794467 -1997.3818 0 781900 -1997.3818 -1997.3818 -0.029478444 0.16177281 -0.12473983 -0.12546831 -1997.3818 0 782000 -1997.3818 -1997.3818 -0.0085856715 -0.0064475337 -0.022715862 0.003406381 -1997.3818 0 782100 -1997.3818 -1997.3818 0.00085089645 0.0012690144 0.00085089768 0.00043277729 -1997.3818 0 782200 -1997.3818 -1997.3818 6.6904132e-05 6.3296377e-05 7.8178067e-05 5.9237952e-05 -1997.3818 0 782300 -1997.3818 -1997.3818 7.1933087e-07 -2.0453717e-08 1.5623663e-06 6.1608005e-07 -1997.3818 0 782308 -1997.3818 -1997.3818 4.2917345e-08 -6.3926629e-08 9.8190965e-08 9.44877e-08 -1997.3818 0 Loop time of 2.57706 on 1 procs for 926 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.21686829 -1997.38182541 -1997.38182541 Force two-norm initial, final = 21.242 2.19721e-10 Force max component initial, final = 20.1986 7.06947e-11 Final line search alpha, max atom move = 1 7.06947e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7866 | 1.7866 | 1.7866 | 0.0 | 69.33 Neigh | 0.46888 | 0.46888 | 0.46888 | 0.0 | 18.19 Comm | 0.089759 | 0.089759 | 0.089759 | 0.0 | 3.48 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.04 Other | | 0.2306 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 248 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782308 -1998.7227 -1998.7227 -9552.7153 -802.68584 384.8319 -28240.292 -1998.7227 0 782400 -1998.8926 -1998.8926 32.01331 -364.26816 59.354182 400.9539 -1998.8926 0 782500 -1998.895 -1998.895 86.514838 78.978016 133.27502 47.291482 -1998.895 0 782600 -1998.895 -1998.895 -8.9057775 3.6235235 -13.100379 -17.240477 -1998.895 0 782700 -1998.895 -1998.895 4.2129053 16.812245 2.5182607 -6.6917897 -1998.895 0 782800 -1998.895 -1998.895 -0.16787343 -0.36234159 0.30176399 -0.44304269 -1998.895 0 782900 -1998.895 -1998.895 -0.02477889 -0.052712284 0.010414527 -0.032038914 -1998.895 0 783000 -1998.895 -1998.895 -0.01422711 -0.064849907 -0.01539683 0.037565406 -1998.895 0 783100 -1998.895 -1998.895 -4.5337832e-07 5.4506683e-06 -6.2626804e-06 -5.4812294e-07 -1998.895 0 783106 -1998.895 -1998.895 -9.1927134e-06 -1.4981464e-05 -4.8626778e-06 -7.7339984e-06 -1998.895 0 Loop time of 1.76868 on 1 procs for 798 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 = -1998.72266066 -1998.89504807 -1998.89504807 Force two-norm initial, final = 21.4364 1.86641e-08 Force max component initial, final = 20.3311 1.07782e-08 Final line search alpha, max atom move = 1 1.07782e-08 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2978 | 1.2978 | 1.2978 | 0.0 | 73.38 Neigh | 0.23758 | 0.23758 | 0.23758 | 0.0 | 13.43 Comm | 0.078354 | 0.078354 | 0.078354 | 0.0 | 4.43 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.05 Other | | 0.1539 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 206 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783106 -2000.2002 -2000.2002 -9302.3229 -2019.7918 906.64108 -26793.818 -2000.2002 0 783200 -2000.3547 -2000.3547 -916.0197 -538.37834 -231.28325 -1978.3975 -2000.3547 0 783300 -2000.3566 -2000.3566 46.804768 10.648412 89.811908 39.953985 -2000.3566 0 783400 -2000.3566 -2000.3566 4.9989772 -48.063171 13.941163 49.11894 -2000.3566 0 783500 -2000.3566 -2000.3566 15.369223 50.38554 5.9883563 -10.266227 -2000.3566 0 783600 -2000.3566 -2000.3566 2.4619319 3.8402168 1.1003163 2.4452627 -2000.3566 0 783700 -2000.3566 -2000.3566 0.70740347 2.1301862 -1.0576759 1.0497001 -2000.3566 0 783800 -2000.3566 -2000.3566 -0.63953362 -0.9740433 -0.19825588 -0.74630167 -2000.3566 0 783900 -2000.3566 -2000.3566 0.00041030738 0.006695481 0.0033938961 -0.0088584549 -2000.3566 0 783983 -2000.3566 -2000.3566 -1.2039846e-05 0.00020676537 -0.00027208728 2.920237e-05 -2000.3566 0 Loop time of 2.11222 on 1 procs for 877 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.20018363 -2000.35664509 -2000.35664509 Force two-norm initial, final = 20.4059 2.4919e-07 Force max component initial, final = 19.2787 1.9567e-07 Final line search alpha, max atom move = 1 1.9567e-07 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.479 | 1.479 | 1.479 | 0.0 | 70.02 Neigh | 0.33745 | 0.33745 | 0.33745 | 0.0 | 15.98 Comm | 0.1159 | 0.1159 | 0.1159 | 0.0 | 5.49 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.05 Other | | 0.1786 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 212 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783983 -2001.4888 -2001.4888 -7917.5773 -3218.1724 1922.6778 -22457.237 -2001.4888 0 784000 -2001.583 -2001.583 562.03565 135.79067 10.775738 1539.5405 -2001.583 0 784100 -2001.5991 -2001.5991 -80.286284 525.96848 -587.57235 -179.25498 -2001.5991 0 784200 -2001.5993 -2001.5993 24.906468 -21.86995 57.918433 38.670921 -2001.5993 0 784300 -2001.5993 -2001.5993 -8.2231345 -0.66279872 -14.208617 -9.7979876 -2001.5993 0 784400 -2001.5993 -2001.5993 -0.49837955 -0.13661288 -2.1542975 0.79577169 -2001.5993 0 784500 -2001.5993 -2001.5993 -0.20579627 -0.55304838 1.1240468 -1.1883872 -2001.5993 0 784600 -2001.5993 -2001.5993 -0.40546137 -0.62322898 -0.24004173 -0.3531134 -2001.5993 0 784700 -2001.5993 -2001.5993 0.13748347 0.11910475 0.10376059 0.18958508 -2001.5993 0 784800 -2001.5993 -2001.5993 0.00032939345 0.00038920741 -0.00012795644 0.00072692938 -2001.5993 0 784900 -2001.5993 -2001.5993 2.3837362e-05 2.8056351e-05 -6.4389789e-05 0.00010784552 -2001.5993 0 785000 -2001.5993 -2001.5993 1.4289628e-07 -1.076288e-06 9.9418277e-07 5.1079402e-07 -2001.5993 0 785019 -2001.5993 -2001.5993 -3.6514438e-07 -3.7717541e-07 -1.011744e-07 -6.1708333e-07 -2001.5993 0 Loop time of 2.52547 on 1 procs for 1036 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 = -2001.48876564 -2001.59927229 -2001.59927229 Force two-norm initial, final = 17.2883 6.55885e-10 Force max component initial, final = 16.1498 4.43809e-10 Final line search alpha, max atom move = 1 4.43809e-10 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9515 | 1.9515 | 1.9515 | 0.0 | 77.27 Neigh | 0.23059 | 0.23059 | 0.23059 | 0.0 | 9.13 Comm | 0.10287 | 0.10287 | 0.10287 | 0.0 | 4.07 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.05 Other | | 0.2391 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 172 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785019 -2002.3858 -2002.3858 -5469.6829 -4395.4665 3174.0346 -15187.617 -2002.3858 0 785100 -2002.4348 -2002.4348 -45.985864 -334.13394 320.73552 -124.55917 -2002.4348 0 785200 -2002.4357 -2002.4357 -3.9581962 -15.492107 -2.901668 6.5191863 -2002.4357 0 785300 -2002.4357 -2002.4357 -1.5868654 10.725225 -22.743203 7.257382 -2002.4357 0 785400 -2002.4357 -2002.4357 1.027389 2.4497663 -1.7637524 2.396153 -2002.4357 0 785427 -2002.4357 -2002.4357 -0.089744711 -0.13455891 0.036618933 -0.17129415 -2002.4357 0 Loop time of 1.2918 on 1 procs for 408 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 = -2002.38581703 -2002.4357182 -2002.4357182 Force two-norm initial, final = 12.2003 0.000200834 Force max component initial, final = 10.9173 0.00012314 Final line search alpha, max atom move = 1 0.00012314 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86679 | 0.86679 | 0.86679 | 0.0 | 67.10 Neigh | 0.27147 | 0.27147 | 0.27147 | 0.0 | 21.02 Comm | 0.057916 | 0.057916 | 0.057916 | 0.0 | 4.48 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.04 Other | | 0.09503 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 152 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 : 785427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785427 -2002.7402 -2002.7402 -2178.9992 -5401.1652 4569.3319 -5705.1642 -2002.7402 0 785500 -2002.7474 -2002.7474 38.258373 24.093818 74.284858 16.396444 -2002.7474 0 785600 -2002.7475 -2002.7475 -24.262538 2.3091448 -3.3281418 -71.768618 -2002.7475 0 785700 -2002.7475 -2002.7475 -12.44198 -27.604305 -6.6551726 -3.0664635 -2002.7475 0 785800 -2002.7475 -2002.7475 0.38729988 0.76477921 -0.56263758 0.95975802 -2002.7475 0 785900 -2002.7475 -2002.7475 0.051023733 -0.016587822 0.078544268 0.091114753 -2002.7475 0 786000 -2002.7475 -2002.7475 0.0041282931 0.0027375422 0.0040892589 0.0055580781 -2002.7475 0 786100 -2002.7475 -2002.7475 6.9082787e-05 6.6724661e-05 1.0521024e-05 0.00013000268 -2002.7475 0 786200 -2002.7475 -2002.7475 -5.629036e-06 -7.3396662e-06 -3.0344556e-06 -6.5129863e-06 -2002.7475 0 786277 -2002.7475 -2002.7475 3.1138063e-07 5.6122428e-07 3.6885225e-07 4.0653718e-09 -2002.7475 0 Loop time of 1.79463 on 1 procs for 850 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 = -2002.74022569 -2002.74750845 -2002.74750845 Force two-norm initial, final = 6.68717 4.90893e-10 Force max component initial, final = 4.0999 4.03331e-10 Final line search alpha, max atom move = 1 4.03331e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3278 | 1.3278 | 1.3278 | 0.0 | 73.99 Neigh | 0.22598 | 0.22598 | 0.22598 | 0.0 | 12.59 Comm | 0.078288 | 0.078288 | 0.078288 | 0.0 | 4.36 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.06 Other | | 0.1614 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 146 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786277 -2002.5476 -2002.5476 1160.1134 -5865.7247 5592.3759 3753.689 -2002.5476 0 786300 -2002.5512 -2002.5512 399.07815 527.26529 -36.33098 706.30013 -2002.5512 0 786400 -2002.5515 -2002.5515 -34.75561 22.393357 -46.640777 -80.019408 -2002.5515 0 786500 -2002.5515 -2002.5515 -1.7757596 16.621181 -15.346011 -6.6024495 -2002.5515 0 786600 -2002.5515 -2002.5515 0.02525367 -0.35514038 -0.1882289 0.61913029 -2002.5515 0 786700 -2002.5515 -2002.5515 0.013346938 -0.0060490836 0.021611271 0.024478626 -2002.5515 0 786764 -2002.5515 -2002.5515 3.4591115e-05 -1.8855786e-05 -0.00015965398 0.00028228311 -2002.5515 0 Loop time of 1.10379 on 1 procs for 487 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.54758712 -2002.55149558 -2002.55149558 Force two-norm initial, final = 6.49616 2.36186e-07 Force max component initial, final = 4.21485 2.0283e-07 Final line search alpha, max atom move = 1 2.0283e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83132 | 0.83132 | 0.83132 | 0.0 | 75.32 Neigh | 0.10301 | 0.10301 | 0.10301 | 0.0 | 9.33 Comm | 0.078394 | 0.078394 | 0.078394 | 0.0 | 7.10 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.05 Other | | 0.0904 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786764 -2001.9558 -2001.9558 4019.1605 -5516.5556 6042.1387 11531.899 -2001.9558 0 786800 -2001.9803 -2001.9803 79.814639 419.44497 112.00746 -292.00851 -2001.9803 0 786900 -2001.9819 -2001.9819 -2.2841118 -9.5252792 2.1294538 0.54349007 -2001.9819 0 787000 -2001.9819 -2001.9819 -18.317062 -11.62781 -16.374401 -26.948976 -2001.9819 0 787100 -2001.9819 -2001.9819 0.45633964 -3.0287942 1.2982426 3.0995706 -2001.9819 0 787200 -2001.9819 -2001.9819 -0.16091678 -0.089852716 -0.16958005 -0.22331758 -2001.9819 0 787300 -2001.9819 -2001.9819 -0.019318253 -0.0034269638 -0.060209085 0.0056812881 -2001.9819 0 787400 -2001.9819 -2001.9819 -4.9170491e-05 -6.4926735e-05 -0.00069632724 0.0006137425 -2001.9819 0 787500 -2001.9819 -2001.9819 1.1261304e-05 -1.269227e-05 -7.0429099e-06 5.3519093e-05 -2001.9819 0 787600 -2001.9819 -2001.9819 -1.5093706e-07 2.9767548e-07 -6.9300388e-07 -5.7482771e-08 -2001.9819 0 Loop time of 2.53267 on 1 procs for 836 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 = -2001.95575611 -2001.98187181 -2001.98187181 Force two-norm initial, final = 10.5699 5.46633e-10 Force max component initial, final = 8.28676 4.98e-10 Final line search alpha, max atom move = 1 4.98e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0892 | 2.0892 | 2.0892 | 0.0 | 82.49 Neigh | 0.1537 | 0.1537 | 0.1537 | 0.0 | 6.07 Comm | 0.096221 | 0.096221 | 0.096221 | 0.0 | 3.80 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.03 Other | | 0.1925 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 116 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 : 787600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787600 -2001.1689 -2001.1689 5649.7097 -4917.8752 5871.5306 15995.474 -2001.1689 0 787700 -2001.2154 -2001.2154 -465.19124 -375.87966 -721.40814 -298.28593 -2001.2154 0 787800 -2001.2157 -2001.2157 11.61354 -7.622202 30.917988 11.544835 -2001.2157 0 787900 -2001.2157 -2001.2157 -1.1530565 -19.885611 11.185318 5.2411235 -2001.2157 0 788000 -2001.2157 -2001.2157 0.60310602 23.522401 -2.6115731 -19.10151 -2001.2157 0 788100 -2001.2157 -2001.2157 -0.72204392 -1.5005638 2.3395486 -3.0051166 -2001.2157 0 788200 -2001.2157 -2001.2157 1.4448467 2.0417537 -0.34747067 2.640257 -2001.2157 0 788300 -2001.2157 -2001.2157 -0.11255698 0.32425724 -0.57612883 -0.085799345 -2001.2157 0 788400 -2001.2157 -2001.2157 -0.15175346 -0.14517664 -0.12383284 -0.1862509 -2001.2157 0 788500 -2001.2157 -2001.2157 -0.038154752 -0.037004994 -0.039679111 -0.037780151 -2001.2157 0 788600 -2001.2157 -2001.2157 -0.0013349345 -0.0071775525 0.0013255279 0.0018472211 -2001.2157 0 788608 -2001.2157 -2001.2157 -0.0010425421 -0.0021054323 -0.00093847741 -8.3716472e-05 -2001.2157 0 Loop time of 3.40754 on 1 procs for 1008 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 = -2001.16892946 -2001.21574348 -2001.21574348 Force two-norm initial, final = 13.3492 5.74216e-06 Force max component initial, final = 11.4964 1.5139e-06 Final line search alpha, max atom move = 1 1.5139e-06 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6755 | 2.6755 | 2.6755 | 0.0 | 78.52 Neigh | 0.22249 | 0.22249 | 0.22249 | 0.0 | 6.53 Comm | 0.15574 | 0.15574 | 0.15574 | 0.0 | 4.57 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.017252 | 0.017252 | 0.017252 | 0.0 | 0.51 Other | | 0.3363 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 166 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788608 -2000.3501 -2000.3501 6058.7706 -4229.6899 5348.0749 17057.927 -2000.3501 0 788700 -2000.4021 -2000.4021 -138.59787 -87.390998 -37.01077 -291.39185 -2000.4021 0 788800 -2000.4028 -2000.4028 -18.714779 -21.073721 22.291319 -57.361935 -2000.4028 0 788900 -2000.4028 -2000.4028 -33.207294 -34.486392 10.314383 -75.449872 -2000.4028 0 789000 -2000.4028 -2000.4028 -5.0947138 -11.613343 -7.6266324 3.9558335 -2000.4028 0 789100 -2000.4028 -2000.4028 -0.50782545 -1.7223342 -0.45564754 0.65450541 -2000.4028 0 789200 -2000.4028 -2000.4028 1.5676978 0.41533282 2.340979 1.9467814 -2000.4028 0 789300 -2000.4028 -2000.4028 0.68240658 0.047917163 1.0033582 0.99594441 -2000.4028 0 789400 -2000.4028 -2000.4028 0.077782945 0.19587045 0.19291559 -0.1554372 -2000.4028 0 789500 -2000.4028 -2000.4028 0.031473325 0.021941732 -0.014567329 0.087045571 -2000.4028 0 789600 -2000.4028 -2000.4028 0.010669796 -0.0292623 0.063145577 -0.00187389 -2000.4028 0 789700 -2000.4028 -2000.4028 -0.00011510849 0.00052544184 -0.00080671307 -6.4054252e-05 -2000.4028 0 789800 -2000.4028 -2000.4028 -1.663118e-08 1.8051999e-07 -1.944019e-08 -2.1097334e-07 -2000.4028 0 789892 -2000.4028 -2000.4028 1.183511e-07 7.1338452e-08 4.8529971e-08 2.3518488e-07 -2000.4028 0 Loop time of 4.3143 on 1 procs for 1284 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 = -2000.35014956 -2000.40284193 -2000.40284193 Force two-norm initial, final = 13.8682 1.81418e-10 Force max component initial, final = 12.2632 1.69068e-10 Final line search alpha, max atom move = 1 1.69068e-10 Iterations, force evaluations = 1284 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3315 | 3.3315 | 3.3315 | 0.0 | 77.22 Neigh | 0.4561 | 0.4561 | 0.4561 | 0.0 | 10.57 Comm | 0.19796 | 0.19796 | 0.19796 | 0.0 | 4.59 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Modify | 0.0013573 | 0.0013573 | 0.0013573 | 0.0 | 0.03 Other | | 0.3271 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 206 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789892 -1999.5985 -1999.5985 5652.872 -3525.2367 4525.1259 15958.727 -1999.5985 0 789900 -1999.6311 -1999.6311 4026.8185 8529.4872 1730.4816 1820.4869 -1999.6311 0 790000 -1999.6443 -1999.6443 3.601637 -20.512522 -23.996462 55.313895 -1999.6443 0 790100 -1999.6444 -1999.6444 -72.130238 8.3453444 -112.92946 -111.8066 -1999.6444 0 790200 -1999.6444 -1999.6444 -2.3026883 -2.8269421 -9.0869644 5.0058415 -1999.6444 0 790300 -1999.6444 -1999.6444 -0.90861822 -0.96738858 -7.1377907 5.3793246 -1999.6444 0 790400 -1999.6444 -1999.6444 0.018047479 0.14468793 -0.049315073 -0.04123042 -1999.6444 0 790500 -1999.6444 -1999.6444 -0.0029253094 -0.0051797815 -0.0024920493 -0.0011040972 -1999.6444 0 790600 -1999.6444 -1999.6444 -0.0001302462 0.00012742904 0.00029712455 -0.00081529219 -1999.6444 0 790700 -1999.6444 -1999.6444 -2.7772462e-07 -4.2089565e-07 -2.9526627e-07 -1.1701194e-07 -1999.6444 0 790775 -1999.6444 -1999.6444 -4.3187413e-08 7.477501e-09 -3.2063961e-08 -1.0497578e-07 -1999.6444 0 Loop time of 3.08275 on 1 procs for 883 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 = -1999.59852909 -1999.64444425 -1999.64444425 Force two-norm initial, final = 12.818 8.71424e-11 Force max component initial, final = 11.4762 7.54869e-11 Final line search alpha, max atom move = 1 7.54869e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.295 | 2.295 | 2.295 | 0.0 | 74.45 Neigh | 0.3424 | 0.3424 | 0.3424 | 0.0 | 11.11 Comm | 0.14852 | 0.14852 | 0.14852 | 0.0 | 4.82 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.03 Other | | 0.2956 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 170 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790775 -1998.9661 -1998.9661 4793.947 -2812.0951 3587.4935 13606.442 -1998.9661 0 790800 -1998.9965 -1998.9965 -1198.2232 -964.66771 -2983.8753 353.87337 -1998.9965 0 790900 -1998.9993 -1998.9993 -46.947269 -59.678382 -34.330464 -46.832961 -1998.9993 0 791000 -1998.9994 -1998.9994 -7.6630982 -5.9622009 -0.74668565 -16.280408 -1998.9994 0 791100 -1998.9994 -1998.9994 4.5430299 1.0056435 12.489873 0.13357338 -1998.9994 0 791200 -1998.9994 -1998.9994 4.9033768 8.5274857 -3.1754882 9.3581329 -1998.9994 0 791280 -1998.9994 -1998.9994 0.098145801 -0.040661858 0.043417711 0.29168155 -1998.9994 0 Loop time of 1.94842 on 1 procs for 505 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 = -1998.96612582 -1998.9994361 -1998.9994361 Force two-norm initial, final = 10.8487 0.000252045 Force max component initial, final = 9.78732 0.000209804 Final line search alpha, max atom move = 1 0.000209804 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.285 | 1.285 | 1.285 | 0.0 | 65.95 Neigh | 0.40803 | 0.40803 | 0.40803 | 0.0 | 20.94 Comm | 0.083389 | 0.083389 | 0.083389 | 0.0 | 4.28 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.03 Other | | 0.1713 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 178 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 : 791280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791280 -1998.4818 -1998.4818 3851.1165 -1864.4167 2763.2488 10654.517 -1998.4818 0 791300 -1998.4998 -1998.4998 307.99935 1357.9425 -917.73732 483.7929 -1998.4998 0 791400 -1998.502 -1998.502 -21.243357 -27.065785 -19.62464 -17.039645 -1998.502 0 791500 -1998.502 -1998.502 -15.455412 -18.833904 -15.746324 -11.786009 -1998.502 0 791600 -1998.502 -1998.502 -20.584698 -40.106178 21.163667 -42.811582 -1998.502 0 791700 -1998.502 -1998.502 0.12051487 0.23685799 0.042206683 0.082479932 -1998.502 0 791800 -1998.502 -1998.502 -0.0015240126 -0.0019751525 -0.00076678287 -0.0018301024 -1998.502 0 791900 -1998.502 -1998.502 -5.9362838e-06 -8.4273919e-05 -7.7330985e-05 0.00014379605 -1998.502 0 792000 -1998.502 -1998.502 1.4178209e-07 1.174887e-06 -8.8724613e-07 1.3770541e-07 -1998.502 0 792035 -1998.502 -1998.502 5.335459e-07 6.279796e-07 4.6264391e-07 5.100142e-07 -1998.502 0 Loop time of 2.60062 on 1 procs for 755 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 = -1998.4818399 -1998.50203323 -1998.50203323 Force two-norm initial, final = 8.43285 7.97266e-10 Force max component initial, final = 7.66577 4.51928e-10 Final line search alpha, max atom move = 1 4.51928e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9956 | 1.9956 | 1.9956 | 0.0 | 76.73 Neigh | 0.2362 | 0.2362 | 0.2362 | 0.0 | 9.08 Comm | 0.11705 | 0.11705 | 0.11705 | 0.0 | 4.50 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.03 Other | | 0.2508 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 130 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 : 792035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792035 -1998.1587 -1998.1587 2402.4653 -1487.2732 1693.1063 7001.5627 -1998.1587 0 792100 -1998.1674 -1998.1674 -69.726575 -20.728972 -15.316843 -173.13391 -1998.1674 0 792200 -1998.1677 -1998.1677 -4.9923135 7.6900858 -28.200791 5.5337643 -1998.1677 0 792300 -1998.1677 -1998.1677 -0.13880616 3.9828323 -12.668891 8.2696404 -1998.1677 0 792400 -1998.1677 -1998.1677 -0.072236016 -0.10918924 -0.019190935 -0.088327878 -1998.1677 0 792437 -1998.1677 -1998.1677 0.020017752 0.033229571 0.019121346 0.0077023392 -1998.1677 0 Loop time of 1.49112 on 1 procs for 402 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 = -1998.15869585 -1998.16769468 -1998.16769468 Force two-norm initial, final = 5.56109 0.000141245 Force max component initial, final = 5.0385 3.08745e-05 Final line search alpha, max atom move = 1 3.08745e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96345 | 0.96345 | 0.96345 | 0.0 | 64.61 Neigh | 0.30426 | 0.30426 | 0.30426 | 0.0 | 20.40 Comm | 0.074484 | 0.074484 | 0.074484 | 0.0 | 5.00 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.03 Other | | 0.1484 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792437 -1998.0024 -1998.0024 1225.7208 -609.30542 828.76312 3457.7048 -1998.0024 0 792500 -1998.0046 -1998.0046 -185.3765 -125.9562 -62.854577 -367.31872 -1998.0046 0 792600 -1998.0046 -1998.0046 -26.456038 -10.729477 -28.665302 -39.973335 -1998.0046 0 792700 -1998.0046 -1998.0046 -1.4894631 -0.56655616 -1.8887722 -2.013061 -1998.0046 0 792800 -1998.0046 -1998.0046 -0.16951776 -0.32112342 1.0758637 -1.2632936 -1998.0046 0 792900 -1998.0046 -1998.0046 -0.0024183055 0.086274408 -0.016981266 -0.076548059 -1998.0046 0 793000 -1998.0046 -1998.0046 -0.00020821886 0.00024596339 0.010678133 -0.011548753 -1998.0046 0 793100 -1998.0046 -1998.0046 0.0088945703 0.0095487274 0.010982605 0.0061523782 -1998.0046 0 793200 -1998.0046 -1998.0046 1.6533409e-05 6.9996673e-05 -3.105819e-05 1.0661746e-05 -1998.0046 0 793221 -1998.0046 -1998.0046 -7.2047393e-06 -1.4996404e-05 1.812613e-06 -8.4304271e-06 -1998.0046 0 Loop time of 2.61816 on 1 procs for 784 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 = -1998.00244613 -1998.00464868 -1998.00464868 Force two-norm initial, final = 2.72694 2.14248e-08 Force max component initial, final = 2.48856 1.07939e-08 Final line search alpha, max atom move = 1 1.07939e-08 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0714 | 2.0714 | 2.0714 | 0.0 | 79.12 Neigh | 0.25063 | 0.25063 | 0.25063 | 0.0 | 9.57 Comm | 0.10993 | 0.10993 | 0.10993 | 0.0 | 4.20 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.03 Other | | 0.1851 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 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 : 793221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793221 -1998.014 -1998.014 -57.147475 30.198183 -35.096783 -166.54382 -1998.014 0 793300 -1998.014 -1998.014 -3.7926475 -6.3926854 -7.4499029 2.4646456 -1998.014 0 793400 -1998.014 -1998.014 -0.23190352 0.59010421 -0.55661033 -0.72920443 -1998.014 0 793500 -1998.014 -1998.014 -0.0021943953 -0.001266806 -0.003898767 -0.0014176128 -1998.014 0 793600 -1998.014 -1998.014 -3.0200607e-05 -3.7062605e-05 -4.8291702e-05 -5.2475154e-06 -1998.014 0 793700 -1998.014 -1998.014 -3.5089952e-08 2.0930429e-07 -5.7824051e-08 -2.5675009e-07 -1998.014 0 793716 -1998.014 -1998.014 2.5688e-08 -1.1267214e-07 1.3240558e-07 5.7330567e-08 -1998.014 0 Loop time of 1.51626 on 1 procs for 495 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.01398764 -1998.01399229 -1998.01399229 Force two-norm initial, final = 0.129718 1.46152e-10 Force max component initial, final = 0.119872 9.53001e-11 Final line search alpha, max atom move = 1 9.53001e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2508 | 1.2508 | 1.2508 | 0.0 | 82.49 Neigh | 0.032171 | 0.032171 | 0.032171 | 0.0 | 2.12 Comm | 0.0569 | 0.0569 | 0.0569 | 0.0 | 3.75 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.04 Other | | 0.1758 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793716 -1998.1941 -1998.1941 -1288.1752 709.27561 -832.32179 -3741.4793 -1998.1941 0 793800 -1998.1966 -1998.1966 -6.3599209 34.50305 -16.078711 -37.504101 -1998.1966 0 793900 -1998.1967 -1998.1967 -1.0631287 -1.5358877 -1.6733375 0.019839212 -1998.1967 0 794000 -1998.1967 -1998.1967 -0.21981454 -0.61959571 0.14622688 -0.1860748 -1998.1967 0 794100 -1998.1967 -1998.1967 -0.024168238 0.010791799 -0.037000383 -0.046296129 -1998.1967 0 794200 -1998.1967 -1998.1967 0.010162938 -0.020552683 0.026573167 0.02446833 -1998.1967 0 794300 -1998.1967 -1998.1967 -0.00038116251 0.0072072345 0.0025736633 -0.010924385 -1998.1967 0 794400 -1998.1967 -1998.1967 -0.00016366452 -0.00024975732 -0.00046082816 0.00021959193 -1998.1967 0 794500 -1998.1967 -1998.1967 1.1728632e-07 1.115313e-07 -6.2498599e-10 2.4095265e-07 -1998.1967 0 794516 -1998.1967 -1998.1967 1.1278696e-07 -4.9535223e-07 -1.0692897e-07 9.4064209e-07 -1998.1967 0 Loop time of 2.69374 on 1 procs for 800 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 = -1998.19409623 -1998.1966827 -1998.1966827 Force two-norm initial, final = 2.94128 7.72012e-10 Force max component initial, final = 2.69296 6.77041e-10 Final line search alpha, max atom move = 1 6.77041e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0774 | 2.0774 | 2.0774 | 0.0 | 77.12 Neigh | 0.21388 | 0.21388 | 0.21388 | 0.0 | 7.94 Comm | 0.098834 | 0.098834 | 0.098834 | 0.0 | 3.67 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.03 Other | | 0.3025 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 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 : 794516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794516 -1998.5412 -1998.5412 -2440.3723 1412.5749 -1720.7758 -7012.9159 -1998.5412 0 794600 -1998.5506 -1998.5506 -43.067583 -168.76023 -204.82349 244.38096 -1998.5506 0 794700 -1998.5507 -1998.5507 5.0488169 -1.4342969 2.3793289 14.201419 -1998.5507 0 794800 -1998.5507 -1998.5507 13.104317 37.559565 6.1281435 -4.3747568 -1998.5507 0 794900 -1998.5507 -1998.5507 1.5482314 0.18460084 4.4605719 -0.00047860717 -1998.5507 0 795000 -1998.5507 -1998.5507 0.11336977 -1.7123549 3.8464584 -1.7939942 -1998.5507 0 795100 -1998.5507 -1998.5507 0.0021716502 -0.0080098471 -0.0050945925 0.01961939 -1998.5507 0 795200 -1998.5507 -1998.5507 0.00013038945 -0.00014389149 0.00042140465 0.00011365519 -1998.5507 0 795289 -1998.5507 -1998.5507 1.9238556e-08 6.6382724e-08 1.100227e-08 -1.9669327e-08 -1998.5507 0 Loop time of 2.73002 on 1 procs for 773 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 = -1998.54118264 -1998.55070726 -1998.55070726 Force two-norm initial, final = 5.55847 7.46929e-11 Force max component initial, final = 5.04726 4.77684e-11 Final line search alpha, max atom move = 1 4.77684e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1404 | 2.1404 | 2.1404 | 0.0 | 78.40 Neigh | 0.28673 | 0.28673 | 0.28673 | 0.0 | 10.50 Comm | 0.11538 | 0.11538 | 0.11538 | 0.0 | 4.23 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.03 Other | | 0.1864 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 141 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795289 -1999.0468 -1999.0468 -3537.6369 1955.0745 -2503.5419 -10064.443 -1999.0468 0 795300 -1999.0631 -1999.0631 887.72607 861.83331 286.77215 1514.5727 -1999.0631 0 795400 -1999.0669 -1999.0669 -31.320927 -24.163362 -13.930257 -55.869163 -1999.0669 0 795500 -1999.0669 -1999.0669 11.016537 22.051105 12.08749 -1.0889844 -1999.0669 0 795600 -1999.0669 -1999.0669 0.50217635 8.4128939 -5.0787496 -1.8276153 -1999.0669 0 795700 -1999.0669 -1999.0669 -0.22149759 -0.16499264 -0.32253109 -0.17696906 -1999.0669 0 795800 -1999.0669 -1999.0669 -0.18599139 -0.40542952 -0.14454813 -0.0079965259 -1999.0669 0 795900 -1999.0669 -1999.0669 0.002509417 0.0027585838 0.0012659196 0.0035037475 -1999.0669 0 796000 -1999.0669 -1999.0669 0.00097685746 0.0010262178 0.0010476648 0.00085668981 -1999.0669 0 796089 -1999.0669 -1999.0669 3.4899035e-07 7.0818539e-07 2.2949799e-07 1.0928768e-07 -1999.0669 0 Loop time of 2.72958 on 1 procs for 800 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 = -1999.04684891 -1999.06688974 -1999.06688974 Force two-norm initial, final = 7.97575 5.52148e-10 Force max component initial, final = 7.24251 5.09498e-10 Final line search alpha, max atom move = 1 5.09498e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1531 | 2.1531 | 2.1531 | 0.0 | 78.88 Neigh | 0.26941 | 0.26941 | 0.26941 | 0.0 | 9.87 Comm | 0.064603 | 0.064603 | 0.064603 | 0.0 | 2.37 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.03 Other | | 0.2414 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 139 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 : 796089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796089 -1999.6946 -1999.6946 -4453.1523 2592.6592 -3298.6702 -12653.446 -1999.6946 0 796100 -1999.721 -1999.721 -818.4513 -1554.242 -900.41467 -0.69722621 -1999.721 0 796200 -1999.7269 -1999.7269 -252.02975 -132.63994 -133.85785 -489.59147 -1999.7269 0 796300 -1999.727 -1999.727 -1.519131 -5.675284 -0.78475982 1.9026508 -1999.727 0 796400 -1999.727 -1999.727 0.10147422 -1.8511348 7.0542818 -4.8987243 -1999.727 0 796500 -1999.727 -1999.727 -0.081695713 0.41575134 -1.44596 0.78512154 -1999.727 0 796600 -1999.727 -1999.727 -1.1748182 -1.9519864 -1.8642444 0.29177622 -1999.727 0 796700 -1999.727 -1999.727 -0.158656 -0.10451004 -0.33673472 -0.034723229 -1999.727 0 796800 -1999.727 -1999.727 0.003643502 0.00011054771 0.029503871 -0.018683912 -1999.727 0 796900 -1999.727 -1999.727 -0.0058782544 -0.010670785 -0.002233558 -0.00473042 -1999.727 0 797000 -1999.727 -1999.727 -2.2486404e-05 -0.00016510549 -2.3507431e-05 0.00012115371 -1999.727 0 797100 -1999.727 -1999.727 -3.9747183e-06 -2.6017291e-06 -5.7594904e-06 -3.5629354e-06 -1999.727 0 797182 -1999.727 -1999.727 -4.9933695e-09 -4.9389994e-08 8.6522845e-08 -5.211296e-08 -1999.727 0 Loop time of 3.57283 on 1 procs for 1093 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 = -1999.69461146 -1999.72699057 -1999.72699057 Force two-norm initial, final = 10.0739 1.73436e-10 Force max component initial, final = 9.10384 6.22386e-11 Final line search alpha, max atom move = 1 6.22386e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8084 | 2.8084 | 2.8084 | 0.0 | 78.61 Neigh | 0.28663 | 0.28663 | 0.28663 | 0.0 | 8.02 Comm | 0.21103 | 0.21103 | 0.21103 | 0.0 | 5.91 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.03 Other | | 0.2653 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 156 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797182 -2000.454 -2000.454 -5203.1538 3111.2602 -4114.9953 -14605.726 -2000.454 0 797200 -2000.4918 -2000.4918 -10.23605 -499.50138 558.21074 -89.417512 -2000.4918 0 797300 -2000.4976 -2000.4976 -159.60135 -227.71314 -74.951525 -176.13939 -2000.4976 0 797400 -2000.4977 -2000.4977 21.543219 12.058115 60.109037 -7.5374963 -2000.4977 0 797500 -2000.4977 -2000.4977 -34.031165 -27.069924 -41.09685 -33.926719 -2000.4977 0 797600 -2000.4977 -2000.4977 -1.9752153 -2.0207873 -0.8321929 -3.0726657 -2000.4977 0 797678 -2000.4977 -2000.4977 -0.4280851 -0.50140232 -0.34144078 -0.44141218 -2000.4977 0 Loop time of 1.87076 on 1 procs for 496 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 = -2000.45398144 -2000.49771217 -2000.49771217 Force two-norm initial, final = 11.697 0.000763568 Force max component initial, final = 10.5059 0.000360521 Final line search alpha, max atom move = 1 0.000360521 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2938 | 1.2938 | 1.2938 | 0.0 | 69.16 Neigh | 0.39212 | 0.39212 | 0.39212 | 0.0 | 20.96 Comm | 0.053961 | 0.053961 | 0.053961 | 0.0 | 2.88 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.03 Other | | 0.1302 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 192 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797678 -2001.2672 -2001.2672 -5354.8312 3888.8333 -4763.177 -15190.15 -2001.2672 0 797700 -2001.3103 -2001.3103 -5.1028551 202.19208 -14.977155 -202.52349 -2001.3103 0 797800 -2001.3154 -2001.3154 -27.045765 -235.79505 535.90461 -381.24685 -2001.3154 0 797900 -2001.3158 -2001.3158 11.651277 28.543783 13.886875 -7.476827 -2001.3158 0 798000 -2001.3158 -2001.3158 -1.1098715 -1.4309199 0.58651938 -2.485214 -2001.3158 0 798100 -2001.3158 -2001.3158 -0.25639754 0.46021134 1.0487977 -2.2782017 -2001.3158 0 798200 -2001.3158 -2001.3158 -5.1961359 -0.61080578 -1.2731208 -13.704481 -2001.3158 0 798300 -2001.3158 -2001.3158 0.00034548386 0.00039269258 0.00037693895 0.00026682006 -2001.3158 0 798400 -2001.3158 -2001.3158 -9.8021793e-07 4.7565367e-08 -8.2007073e-07 -2.1681484e-06 -2001.3158 0 798432 -2001.3158 -2001.3158 1.5156326e-06 1.3110519e-06 1.5721097e-06 1.6637363e-06 -2001.3158 0 Loop time of 2.63952 on 1 procs for 754 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 = -2001.26723732 -2001.315803 -2001.315803 Force two-norm initial, final = 12.3676 2.0041e-09 Force max component initial, final = 10.9232 1.19646e-09 Final line search alpha, max atom move = 1 1.19646e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.931 | 1.931 | 1.931 | 0.0 | 73.16 Neigh | 0.44693 | 0.44693 | 0.44693 | 0.0 | 16.93 Comm | 0.096124 | 0.096124 | 0.096124 | 0.0 | 3.64 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.03 Other | | 0.1643 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 186 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798432 -2002.0323 -2002.0323 -5016.5068 4492.2049 -5307.452 -14234.273 -2002.0323 0 798500 -2002.0737 -2002.0737 81.077869 -28.708815 218.47451 53.467917 -2002.0737 0 798600 -2002.0747 -2002.0747 -4.3412509 -6.6623282 -6.7033885 0.34196405 -2002.0747 0 798700 -2002.0747 -2002.0747 5.6182444 51.455592 -8.3105808 -26.290278 -2002.0747 0 798800 -2002.0747 -2002.0747 -1.2121502 1.9878317 -2.4072568 -3.2170257 -2002.0747 0 798900 -2002.0747 -2002.0747 -0.029400778 -0.052612751 0.021250727 -0.056840311 -2002.0747 0 798978 -2002.0747 -2002.0747 -0.010564869 -0.009804997 -0.0082561901 -0.01363342 -2002.0747 0 Loop time of 1.97245 on 1 procs for 546 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 = -2002.03230531 -2002.07468249 -2002.07468249 Force two-norm initial, final = 11.9134 1.35155e-05 Force max component initial, final = 10.233 9.80168e-06 Final line search alpha, max atom move = 1 9.80168e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3547 | 1.3547 | 1.3547 | 0.0 | 68.68 Neigh | 0.30549 | 0.30549 | 0.30549 | 0.0 | 15.49 Comm | 0.094476 | 0.094476 | 0.094476 | 0.0 | 4.79 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.03 Other | | 0.217 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 148 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798978 -2002.5985 -2002.5985 -3543.9021 5115.0308 -5543.3745 -10203.363 -2002.5985 0 799000 -2002.6184 -2002.6184 319.50915 955.90031 -303.63289 306.26002 -2002.6184 0 799100 -2002.6211 -2002.6211 161.97649 -84.395829 393.08117 177.24412 -2002.6211 0 799200 -2002.6212 -2002.6212 -66.701932 -95.697959 -117.62373 13.215898 -2002.6212 0 799300 -2002.6212 -2002.6212 8.1411691 7.6377723 16.304278 0.48145749 -2002.6212 0 799400 -2002.6212 -2002.6212 0.25277453 0.97138599 -1.2907782 1.0777158 -2002.6212 0 799500 -2002.6212 -2002.6212 0.010366923 -0.049562317 0.022072247 0.058590838 -2002.6212 0 799600 -2002.6212 -2002.6212 0.0005959878 0.011040056 0.0043046464 -0.013556739 -2002.6212 0 799700 -2002.6212 -2002.6212 -1.2482667e-05 0.00010072009 -5.8644525e-05 -7.9523561e-05 -2002.6212 0 799800 -2002.6212 -2002.6212 -1.475891e-07 -1.0636151e-06 4.5814644e-07 1.6270131e-07 -2002.6212 0 799820 -2002.6212 -2002.6212 -6.9087953e-08 5.1208719e-08 -1.0829437e-07 -1.5017821e-07 -2002.6212 0 Loop time of 2.97584 on 1 procs for 842 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 = -2002.59846215 -2002.62115907 -2002.62115907 Force two-norm initial, final = 9.47298 2.00214e-10 Force max component initial, final = 7.3333 1.07941e-10 Final line search alpha, max atom move = 1 1.07941e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.151 | 2.151 | 2.151 | 0.0 | 72.28 Neigh | 0.37317 | 0.37317 | 0.37317 | 0.0 | 12.54 Comm | 0.12848 | 0.12848 | 0.12848 | 0.0 | 4.32 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.03 Other | | 0.3221 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 186 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799820 -2002.7757 -2002.7757 -898.28058 5554.6699 -5333.4971 -2916.0145 -2002.7757 0 799900 -2002.7784 -2002.7784 -79.550788 -35.849539 -107.55343 -95.249397 -2002.7784 0 800000 -2002.7784 -2002.7784 -2.3839341 -3.3606995 -6.3645881 2.5734852 -2002.7784 0 800100 -2002.7784 -2002.7784 -2.1808378 3.5001326 -3.0903332 -6.9523129 -2002.7784 0 800200 -2002.7784 -2002.7784 -0.020803413 -0.11699957 -0.04693976 0.10152909 -2002.7784 0 800300 -2002.7784 -2002.7784 -0.011880357 -0.0078919727 -0.011833529 -0.015915567 -2002.7784 0 800400 -2002.7784 -2002.7784 -2.6158119e-05 -1.1490579e-05 -8.9908625e-05 2.2924846e-05 -2002.7784 0 800500 -2002.7784 -2002.7784 -5.1583901e-06 -2.2989816e-05 -1.3048987e-05 2.0563633e-05 -2002.7784 0 800577 -2002.7784 -2002.7784 9.8136404e-08 1.1405005e-07 8.3861401e-09 1.7197302e-07 -2002.7784 0 Loop time of 2.49956 on 1 procs for 757 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 = -2002.77569658 -2002.77844542 -2002.77844542 Force two-norm initial, final = 5.96946 6.89614e-10 Force max component initial, final = 3.99152 1.97723e-10 Final line search alpha, max atom move = 1 1.97723e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0036 | 2.0036 | 2.0036 | 0.0 | 80.16 Neigh | 0.17649 | 0.17649 | 0.17649 | 0.0 | 7.06 Comm | 0.093333 | 0.093333 | 0.093333 | 0.0 | 3.73 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.03 Other | | 0.2251 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 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 : 800577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800577 -2002.4077 -2002.4077 2588.3131 5531.3101 -4632.4248 6866.0539 -2002.4077 0 800600 -2002.4164 -2002.4164 195.96928 -190.10355 628.11922 149.89216 -2002.4164 0 800700 -2002.4174 -2002.4174 -119.17959 -129.65659 -67.49205 -160.39014 -2002.4174 0 800800 -2002.4175 -2002.4175 -12.476898 -8.9255098 -19.617124 -8.8880614 -2002.4175 0 800900 -2002.4175 -2002.4175 -0.35146759 0.073778218 -0.26314987 -0.86503111 -2002.4175 0 801000 -2002.4175 -2002.4175 0.070196963 0.22755894 -0.14517597 0.12820792 -2002.4175 0 801100 -2002.4175 -2002.4175 -0.042613112 -0.067279126 -0.03026906 -0.030291151 -2002.4175 0 801200 -2002.4175 -2002.4175 0.00023178893 0.00021488882 7.8922772e-05 0.0004015552 -2002.4175 0 801229 -2002.4175 -2002.4175 -0.00051085616 -0.00029008264 -0.00064435312 -0.00059813273 -2002.4175 0 Loop time of 2.30466 on 1 procs for 652 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 = -2002.40773029 -2002.41748211 -2002.41748211 Force two-norm initial, final = 7.3644 6.70063e-07 Force max component initial, final = 4.93365 4.63136e-07 Final line search alpha, max atom move = 1 4.63136e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.775 | 1.775 | 1.775 | 0.0 | 77.02 Neigh | 0.28011 | 0.28011 | 0.28011 | 0.0 | 12.15 Comm | 0.061106 | 0.061106 | 0.061106 | 0.0 | 2.65 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.03 Other | | 0.1875 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 148 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801229 -2001.475 -2001.475 6467.1358 4947.3673 -3494.9075 17948.948 -2001.475 0 801300 -2001.5338 -2001.5338 -444.06697 267.94286 -1122.8294 -477.31441 -2001.5338 0 801400 -2001.5348 -2001.5348 80.685295 116.43503 96.62506 28.995794 -2001.5348 0 801500 -2001.5348 -2001.5348 8.7484819 25.755707 -21.889871 22.37961 -2001.5348 0 801600 -2001.5348 -2001.5348 -0.068666152 3.852778 -7.338163 3.2793866 -2001.5348 0 801700 -2001.5348 -2001.5348 0.90792681 1.3849467 0.40867848 0.93015527 -2001.5348 0 801800 -2001.5348 -2001.5348 0.0092102165 0.0087526093 -0.0021640648 0.021042105 -2001.5348 0 801900 -2001.5348 -2001.5348 -0.0012554425 -0.003181488 0.0022193188 -0.0028041583 -2001.5348 0 802000 -2001.5348 -2001.5348 3.6831209e-07 5.1645675e-07 6.2582534e-08 5.2589698e-07 -2001.5348 0 802084 -2001.5348 -2001.5348 -5.1191416e-09 -7.5890827e-09 5.6352153e-08 -6.4120495e-08 -2001.5348 0 Loop time of 2.94681 on 1 procs for 855 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 = -2001.47498891 -2001.53482627 -2001.53482627 Force two-norm initial, final = 14.3459 1.00933e-10 Force max component initial, final = 12.8989 4.60762e-11 Final line search alpha, max atom move = 1 4.60762e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1045 | 2.1045 | 2.1045 | 0.0 | 71.42 Neigh | 0.3996 | 0.3996 | 0.3996 | 0.0 | 13.56 Comm | 0.10504 | 0.10504 | 0.10504 | 0.0 | 3.56 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.03 Other | | 0.3366 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 165 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802084 -2000.1295 -2000.1295 9732.0456 3928.051 -2215.0945 27483.18 -2000.1295 0 802100 -2000.2428 -2000.2428 2997.8264 -2165.2975 2043.357 9115.4196 -2000.2428 0 802200 -2000.2605 -2000.2605 159.49223 130.25104 129.83169 218.39395 -2000.2605 0 802300 -2000.2607 -2000.2607 14.127075 -73.477363 64.682447 51.17614 -2000.2607 0 802400 -2000.2608 -2000.2608 -2.4972767 5.9990066 -3.079052 -10.411785 -2000.2608 0 802500 -2000.2608 -2000.2608 -5.1341754 -6.6779063 -4.9441903 -3.7804297 -2000.2608 0 802600 -2000.2608 -2000.2608 -1.5739114 -0.3094189 -0.97804166 -3.4342737 -2000.2608 0 802700 -2000.2608 -2000.2608 -0.0038167585 -0.049607563 0.010804784 0.027352503 -2000.2608 0 802800 -2000.2608 -2000.2608 0.031605935 0.093696841 -0.072222082 0.073343045 -2000.2608 0 802900 -2000.2608 -2000.2608 -0.0033958567 0.0057821268 -0.00057028353 -0.015399413 -2000.2608 0 803000 -2000.2608 -2000.2608 0.00067734933 -0.00020648651 -0.0017728342 0.0040113687 -2000.2608 0 803100 -2000.2608 -2000.2608 -0.00015392299 0.000722802 0.00068957528 -0.0018741462 -2000.2608 0 803200 -2000.2608 -2000.2608 3.9722923e-06 -5.8880118e-06 2.0404109e-05 -2.5992202e-06 -2000.2608 0 803281 -2000.2608 -2000.2608 -8.6571679e-08 -2.6837537e-07 9.7539444e-08 -8.8879113e-08 -2000.2608 0 Loop time of 4.01567 on 1 procs for 1197 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 = -2000.12946125 -2000.26076052 -2000.26076052 Force two-norm initial, final = 21.1585 2.49383e-10 Force max component initial, final = 19.7563 1.93018e-10 Final line search alpha, max atom move = 1 1.93018e-10 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1207 | 3.1207 | 3.1207 | 0.0 | 77.71 Neigh | 0.36558 | 0.36558 | 0.36558 | 0.0 | 9.10 Comm | 0.11731 | 0.11731 | 0.11731 | 0.0 | 2.92 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.01 Modify | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.03 Other | | 0.4105 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 202 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803281 -1998.5996 -1998.5996 11472.032 2345.1273 -1198.7432 33269.713 -1998.5996 0 803300 -1998.7613 -1998.7613 -1816.7155 -6511.6312 4501.7199 -3440.2352 -1998.7613 0 803400 -1998.7836 -1998.7836 44.322104 69.668969 17.799786 45.497557 -1998.7836 0 803500 -1998.7837 -1998.7837 3.3760829 5.7088791 2.7966977 1.6226719 -1998.7837 0 803600 -1998.7837 -1998.7837 -10.50813 3.7743496 -29.377585 -5.9211534 -1998.7837 0 803700 -1998.7837 -1998.7837 0.17948823 0.87242555 0.17725645 -0.51121732 -1998.7837 0 803731 -1998.7837 -1998.7837 1.2776189 1.3099617 1.1320958 1.3907992 -1998.7837 0 Loop time of 1.81125 on 1 procs for 450 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 = -1998.59955266 -1998.78371222 -1998.78371222 Force two-norm initial, final = 25.3649 0.00185844 Force max component initial, final = 23.9266 0.00100013 Final line search alpha, max atom move = 1 0.00100013 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1673 | 1.1673 | 1.1673 | 0.0 | 64.45 Neigh | 0.42645 | 0.42645 | 0.42645 | 0.0 | 23.54 Comm | 0.069524 | 0.069524 | 0.069524 | 0.0 | 3.84 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.03 Other | | 0.1473 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 206 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803731 -1997.0648 -1997.0648 11921.413 828.19382 -488.56396 35424.608 -1997.0648 0 803800 -1997.2639 -1997.2639 -385.93584 -416.67309 -698.29756 -42.836864 -1997.2639 0 803900 -1997.2669 -1997.2669 -34.946294 -57.464475 -25.359965 -22.014443 -1997.2669 0 804000 -1997.267 -1997.267 6.7961462 4.0722257 3.6473636 12.668849 -1997.267 0 804100 -1997.267 -1997.267 -7.6965148 -7.4212792 -14.946804 -0.72146139 -1997.267 0 804200 -1997.267 -1997.267 0.021657067 -1.6274754 -0.072863313 1.7653099 -1997.267 0 804300 -1997.267 -1997.267 0.0010487407 -0.011546786 0.03245263 -0.017759621 -1997.267 0 804400 -1997.267 -1997.267 -0.0015469758 0.009607481 0.0063115934 -0.020560002 -1997.267 0 804500 -1997.267 -1997.267 1.7163195e-06 1.863598e-06 1.5680109e-06 1.7173497e-06 -1997.267 0 804600 -1997.267 -1997.267 8.9206675e-08 1.8494987e-07 -3.5114546e-08 1.177847e-07 -1997.267 0 804656 -1997.267 -1997.267 -8.448179e-08 -1.9326996e-07 -1.5181107e-07 9.1635662e-08 -1997.267 0 Loop time of 3.0434 on 1 procs for 925 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 = -1997.06475971 -1997.26700366 -1997.26700366 Force two-norm initial, final = 26.9127 1.9087e-10 Force max component initial, final = 25.4898 1.39164e-10 Final line search alpha, max atom move = 1 1.39164e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4026 | 2.4026 | 2.4026 | 0.0 | 78.95 Neigh | 0.32232 | 0.32232 | 0.32232 | 0.0 | 10.59 Comm | 0.098731 | 0.098731 | 0.098731 | 0.0 | 3.24 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.03 Other | | 0.2185 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 156 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804656 -1995.6333 -1995.6333 11403.347 -283.07028 -139.35925 34632.47 -1995.6333 0 804700 -1995.8171 -1995.8171 584.1623 98.569932 -1186.0608 2839.9778 -1995.8171 0 804800 -1995.8234 -1995.8234 -176.88543 70.452695 -632.03619 30.927192 -1995.8234 0 804900 -1995.8236 -1995.8236 31.92797 28.654634 46.319302 20.809973 -1995.8236 0 805000 -1995.8236 -1995.8236 10.577789 21.183815 -2.8518157 13.401367 -1995.8236 0 805100 -1995.8236 -1995.8236 -5.0533699 -5.4628163 -7.1542609 -2.5430324 -1995.8236 0 805200 -1995.8236 -1995.8236 0.01276982 0.017189146 0.006075716 0.015044598 -1995.8236 0 805300 -1995.8236 -1995.8236 0.0011474712 0.0018750332 0.00065077753 0.00091660295 -1995.8236 0 805400 -1995.8236 -1995.8236 -2.7286147e-06 -4.7940334e-06 1.0050611e-05 -1.3442422e-05 -1995.8236 0 805500 -1995.8236 -1995.8236 -3.0169308e-09 -9.7976516e-09 -7.192104e-08 7.2667899e-08 -1995.8236 0 805532 -1995.8236 -1995.8236 1.9415028e-08 1.7390359e-08 2.7038063e-08 1.3816661e-08 -1995.8236 0 Loop time of 3.11472 on 1 procs for 876 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 = -1995.63330535 -1995.82361378 -1995.82361378 Force two-norm initial, final = 26.2819 4.34574e-11 Force max component initial, final = 24.9342 1.94766e-11 Final line search alpha, max atom move = 1 1.94766e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3119 | 2.3119 | 2.3119 | 0.0 | 74.22 Neigh | 0.44547 | 0.44547 | 0.44547 | 0.0 | 14.30 Comm | 0.12955 | 0.12955 | 0.12955 | 0.0 | 4.16 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.03 Other | | 0.2267 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 234 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805532 -1994.3508 -1994.3508 10492.014 -894.93604 140.59114 32230.387 -1994.3508 0 805600 -1994.5103 -1994.5103 -545.70472 -938.24147 -316.45202 -382.42069 -1994.5103 0 805700 -1994.5135 -1994.5135 -130.50214 68.624676 -291.99969 -168.13141 -1994.5135 0 805800 -1994.5136 -1994.5136 5.5587744 25.192271 1.2596104 -9.7755581 -1994.5136 0 805900 -1994.5136 -1994.5136 8.9615283 0.96798694 22.879995 3.0366027 -1994.5136 0 806000 -1994.5136 -1994.5136 -1.1228552 -0.11810777 3.5902452 -6.840703 -1994.5136 0 806025 -1994.5136 -1994.5136 -0.14549503 0.14442629 0.17017124 -0.75108261 -1994.5136 0 Loop time of 1.84907 on 1 procs for 493 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.35076857 -1994.51359252 -1994.51359252 Force two-norm initial, final = 24.4372 0.000686433 Force max component initial, final = 23.2182 0.000541049 Final line search alpha, max atom move = 1 0.000541049 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3172 | 1.3172 | 1.3172 | 0.0 | 71.24 Neigh | 0.31647 | 0.31647 | 0.31647 | 0.0 | 17.12 Comm | 0.06195 | 0.06195 | 0.06195 | 0.0 | 3.35 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.03 Other | | 0.1527 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 167 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806025 -1994.2564 -1994.2564 1912.5181 466.70944 -557.78003 5828.6248 -1994.2564 0 806100 -1994.2622 -1994.2622 -49.691497 -29.366984 -80.889971 -38.817536 -1994.2622 0 806200 -1994.2623 -1994.2623 0.34669773 25.030202 64.429884 -88.419993 -1994.2623 0 806300 -1994.2623 -1994.2623 17.719325 3.6780752 30.555557 18.924343 -1994.2623 0 806400 -1994.2623 -1994.2623 -1.1051841 -2.5518162 -0.0050882699 -0.75864784 -1994.2623 0 806461 -1994.2623 -1994.2623 -0.016558616 -0.07594047 0.046002104 -0.019737483 -1994.2623 0 Loop time of 1.56177 on 1 procs for 436 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 = -1994.25642988 -1994.26234323 -1994.26234323 Force two-norm initial, final = 4.44383 6.62584e-05 Force max component initial, final = 4.20114 5.4742e-05 Final line search alpha, max atom move = 1 5.4742e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0725 | 1.0725 | 1.0725 | 0.0 | 68.67 Neigh | 0.22942 | 0.22942 | 0.22942 | 0.0 | 14.69 Comm | 0.095312 | 0.095312 | 0.095312 | 0.0 | 6.10 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.01 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.03 Other | | 0.1639 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 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 : 806461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806461 -1992.9841 -1992.9841 9363.8525 -1066.6102 130.84219 29027.325 -1992.9841 0 806500 -1993.1102 -1993.1102 -4.5734546 53.468312 268.13643 -335.32511 -1993.1102 0 806600 -1993.1151 -1993.1151 -66.448279 -89.831707 -48.670024 -60.843107 -1993.1151 0 806700 -1993.1152 -1993.1152 7.5865941 10.294786 1.2435027 11.221494 -1993.1152 0 806800 -1993.1152 -1993.1152 0.67849212 0.80834791 -12.944406 14.171535 -1993.1152 0 806900 -1993.1152 -1993.1152 -0.82508833 -1.085933 -0.10758568 -1.2817463 -1993.1152 0 807000 -1993.1152 -1993.1152 -0.059723551 -0.24445154 -0.030789653 0.096070545 -1993.1152 0 807073 -1993.1152 -1993.1152 -0.034922473 -0.09910289 -0.0023626999 -0.0033018279 -1993.1152 0 Loop time of 2.22527 on 1 procs for 612 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 = -1992.98411016 -1993.11516779 -1993.11516779 Force two-norm initial, final = 21.9856 7.47149e-05 Force max component initial, final = 20.9246 7.14805e-05 Final line search alpha, max atom move = 1 7.14805e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.561 | 1.561 | 1.561 | 0.0 | 70.15 Neigh | 0.39616 | 0.39616 | 0.39616 | 0.0 | 17.80 Comm | 0.11442 | 0.11442 | 0.11442 | 0.0 | 5.14 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.03 Other | | 0.1529 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 197 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807073 -1992.044 -1992.044 7848.1251 -1441.5266 154.84014 24831.062 -1992.044 0 807100 -1992.1309 -1992.1309 -1962.9443 -3594.6733 -166.05446 -2128.1053 -1992.1309 0 807200 -1992.1406 -1992.1406 131.20468 -14.302092 179.20181 228.71432 -1992.1406 0 807300 -1992.141 -1992.141 43.537582 47.779903 43.874439 38.958403 -1992.141 0 807400 -1992.141 -1992.141 17.148955 -9.5269802 35.189063 25.784781 -1992.141 0 807500 -1992.141 -1992.141 -0.48579445 -0.77611008 0.58183135 -1.2631046 -1992.141 0 807600 -1992.141 -1992.141 -0.014557062 -0.14465083 0.21193525 -0.1109556 -1992.141 0 807602 -1992.141 -1992.141 -0.10989595 -0.024064723 -0.28174549 -0.023877633 -1992.141 0 Loop time of 2.01811 on 1 procs for 529 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 = -1992.04400912 -1992.14101574 -1992.14101574 Force two-norm initial, final = 18.8187 0.000234876 Force max component initial, final = 17.9089 0.000203284 Final line search alpha, max atom move = 1 0.000203284 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3008 | 1.3008 | 1.3008 | 0.0 | 64.45 Neigh | 0.4526 | 0.4526 | 0.4526 | 0.0 | 22.43 Comm | 0.084404 | 0.084404 | 0.084404 | 0.0 | 4.18 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.03 Other | | 0.1796 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 202 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807602 -1991.2674 -1991.2674 6491.4695 -1485.7397 263.9155 20696.233 -1991.2674 0 807700 -1991.3353 -1991.3353 149.21962 56.021161 305.85719 85.780513 -1991.3353 0 807800 -1991.3354 -1991.3354 -51.065677 -35.978432 -100.94136 -16.277235 -1991.3354 0 807900 -1991.3355 -1991.3355 -1.1152574 45.351517 -33.671916 -15.025373 -1991.3355 0 808000 -1991.3355 -1991.3355 -26.527739 -8.1697889 -34.018286 -37.395141 -1991.3355 0 808100 -1991.3355 -1991.3355 0.13272059 -0.066093963 0.27996205 0.18429368 -1991.3355 0 808200 -1991.3355 -1991.3355 -0.064569876 -0.065721506 -0.06068902 -0.067299102 -1991.3355 0 808259 -1991.3355 -1991.3355 0.024329202 0.02370844 0.029036062 0.020243103 -1991.3355 0 Loop time of 2.35741 on 1 procs for 657 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 = -1991.26739413 -1991.33545401 -1991.33545401 Force two-norm initial, final = 15.69 3.67382e-05 Force max component initial, final = 14.9334 2.09581e-05 Final line search alpha, max atom move = 1 2.09581e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5743 | 1.5743 | 1.5743 | 0.0 | 66.78 Neigh | 0.45133 | 0.45133 | 0.45133 | 0.0 | 19.15 Comm | 0.10387 | 0.10387 | 0.10387 | 0.0 | 4.41 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.03 Other | | 0.2271 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 198 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808259 -1990.6466 -1990.6466 5189.1231 -1282.4951 212.31248 16637.552 -1990.6466 0 808300 -1990.6886 -1990.6886 -1752.8268 -3193.7352 -3054.1485 989.40328 -1990.6886 0 808400 -1990.6911 -1990.6911 -39.649048 -23.8437 -27.342457 -67.760987 -1990.6911 0 808500 -1990.6911 -1990.6911 -28.94964 -48.697174 28.336291 -66.488038 -1990.6911 0 808600 -1990.6911 -1990.6911 -14.190288 -9.5278231 -25.704844 -7.3381953 -1990.6911 0 808700 -1990.6911 -1990.6911 -1.089262 15.132774 -9.6323625 -8.7681974 -1990.6911 0 808800 -1990.6911 -1990.6911 0.21331293 0.16103817 0.13028688 0.34861374 -1990.6911 0 808900 -1990.6911 -1990.6911 0.0088550751 0.010300975 0.011228548 0.0050357019 -1990.6911 0 809000 -1990.6911 -1990.6911 1.4317374e-05 5.2864867e-06 2.149172e-05 1.6173916e-05 -1990.6911 0 809100 -1990.6911 -1990.6911 -1.0130935e-07 -8.958878e-08 -6.5717665e-08 -1.486216e-07 -1990.6911 0 809110 -1990.6911 -1990.6911 -2.4544528e-08 -3.9486458e-08 -6.1580824e-08 2.7433697e-08 -1990.6911 0 Loop time of 2.93845 on 1 procs for 851 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 = -1990.64663048 -1990.6911036 -1990.6911036 Force two-norm initial, final = 12.6107 7.70601e-11 Force max component initial, final = 12.0094 4.44631e-11 Final line search alpha, max atom move = 1 4.44631e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1765 | 2.1765 | 2.1765 | 0.0 | 74.07 Neigh | 0.35008 | 0.35008 | 0.35008 | 0.0 | 11.91 Comm | 0.14168 | 0.14168 | 0.14168 | 0.0 | 4.82 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.03 Other | | 0.2691 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 187 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809110 -1990.1746 -1990.1746 3859.3699 -1237.9399 215.93512 12600.115 -1990.1746 0 809200 -1990.2004 -1990.2004 51.742596 8.5387552 43.547229 103.1418 -1990.2004 0 809300 -1990.2006 -1990.2006 -9.3844787 15.971564 -32.703667 -11.421333 -1990.2006 0 809400 -1990.2006 -1990.2006 -0.39742348 -8.3134991 -6.02911 13.150339 -1990.2006 0 809500 -1990.2006 -1990.2006 -0.71444113 -0.97864813 -0.024872222 -1.139803 -1990.2006 0 809600 -1990.2006 -1990.2006 -2.5952488 -2.4863979 -1.5599082 -3.7394403 -1990.2006 0 809700 -1990.2006 -1990.2006 0.0088327372 0.027353954 -0.0117295 0.010873758 -1990.2006 0 809800 -1990.2006 -1990.2006 0.0013371504 0.0021976232 -0.0022352133 0.0040490413 -1990.2006 0 809900 -1990.2006 -1990.2006 1.4047185e-06 5.9173845e-06 -8.5673461e-07 -8.4649436e-07 -1990.2006 0 810000 -1990.2006 -1990.2006 -6.6292626e-08 -1.0918914e-07 -5.4688853e-08 -3.4999883e-08 -1990.2006 0 810010 -1990.2006 -1990.2006 -1.5436676e-07 -6.8792358e-08 -6.0741734e-07 2.1310941e-07 -1990.2006 0 Loop time of 2.99217 on 1 procs for 900 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 = -1990.17460637 -1990.2006158 -1990.2006158 Force two-norm initial, final = 9.56756 4.71223e-10 Force max component initial, final = 9.09794 4.3868e-10 Final line search alpha, max atom move = 1 4.3868e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2573 | 2.2573 | 2.2573 | 0.0 | 75.44 Neigh | 0.37675 | 0.37675 | 0.37675 | 0.0 | 12.59 Comm | 0.08808 | 0.08808 | 0.08808 | 0.0 | 2.94 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.03 Other | | 0.2688 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 162 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810010 -1989.8447 -1989.8447 2660.4717 -834.27184 14.590749 8801.0963 -1989.8447 0 810100 -1989.8575 -1989.8575 -54.894538 -230.68774 -18.350973 84.355096 -1989.8575 0 810200 -1989.8575 -1989.8575 50.979632 61.024798 31.268622 60.645477 -1989.8575 0 810300 -1989.8575 -1989.8575 2.2698754 -1.372006 5.9307042 2.2509279 -1989.8575 0 810400 -1989.8575 -1989.8575 -0.55625718 -0.32175957 -0.68212307 -0.66488891 -1989.8575 0 810500 -1989.8575 -1989.8575 -0.16626531 -0.14746169 -0.16728124 -0.184053 -1989.8575 0 810600 -1989.8575 -1989.8575 0.0043381771 -0.0057808371 0.019838004 -0.0010426356 -1989.8575 0 810700 -1989.8575 -1989.8575 -0.0097960196 -0.03119114 -0.010438308 0.01224139 -1989.8575 0 810800 -1989.8575 -1989.8575 -3.8486782e-07 4.7005166e-05 3.9367924e-05 -8.7527694e-05 -1989.8575 0 810900 -1989.8575 -1989.8575 5.1299032e-07 6.8778183e-07 7.4717226e-07 1.0401687e-07 -1989.8575 0 810945 -1989.8575 -1989.8575 2.2748398e-07 1.6355398e-07 2.4454979e-07 2.7434817e-07 -1989.8575 0 Loop time of 3.11893 on 1 procs for 935 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 = -1989.8446902 -1989.85754387 -1989.85754387 Force two-norm initial, final = 6.67726 3.02617e-10 Force max component initial, final = 6.35638 1.98142e-10 Final line search alpha, max atom move = 1 1.98142e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2945 | 2.2945 | 2.2945 | 0.0 | 73.57 Neigh | 0.33464 | 0.33464 | 0.33464 | 0.0 | 10.73 Comm | 0.15341 | 0.15341 | 0.15341 | 0.0 | 4.92 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.03 Other | | 0.3351 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62474 ave 62474 max 62474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62474 Ave neighs/atom = 538.569 Neighbor list builds = 164 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810945 -1989.6515 -1989.6515 1563.5041 -464.81156 68.628874 5086.695 -1989.6515 0 811000 -1989.6558 -1989.6558 -250.43955 -201.64274 -117.93932 -431.73657 -1989.6558 0 811100 -1989.656 -1989.656 14.854619 29.789447 3.2906761 11.483734 -1989.656 0 811200 -1989.656 -1989.656 3.2057475 10.400152 9.9790195 -10.761929 -1989.656 0 811300 -1989.656 -1989.656 1.8138427 1.6480828 1.5847643 2.2086811 -1989.656 0 811400 -1989.656 -1989.656 0.0031389213 0.0023201863 -0.015075595 0.022172173 -1989.656 0 811434 -1989.656 -1989.656 0.011109968 0.029389783 0.02759208 -0.023651959 -1989.656 0 Loop time of 1.73524 on 1 procs for 489 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 = -1989.65154115 -1989.65597478 -1989.65597478 Force two-norm initial, final = 3.8603 5.71902e-05 Force max component initial, final = 3.67437 2.1232e-05 Final line search alpha, max atom move = 1 2.1232e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2726 | 1.2726 | 1.2726 | 0.0 | 73.34 Neigh | 0.23235 | 0.23235 | 0.23235 | 0.0 | 13.39 Comm | 0.065238 | 0.065238 | 0.065238 | 0.0 | 3.76 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.03 Other | | 0.1644 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62453 ave 62453 max 62453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62453 Ave neighs/atom = 538.388 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811434 -1989.5934 -1989.5934 552.75437 17.532955 90.604113 1550.126 -1989.5934 0 811500 -1989.5938 -1989.5938 52.474086 30.952972 65.304201 61.165086 -1989.5938 0 811600 -1989.5939 -1989.5939 7.2520795 -9.5780456 26.416745 4.9175394 -1989.5939 0 811700 -1989.5939 -1989.5939 -0.67097869 -1.5281799 1.370977 -1.8557332 -1989.5939 0 811800 -1989.5939 -1989.5939 -0.07107926 -0.10612391 -0.062919822 -0.044194049 -1989.5939 0 811863 -1989.5939 -1989.5939 -0.20795797 -0.49059148 -0.40925879 0.27597637 -1989.5939 0 Loop time of 1.39815 on 1 procs for 429 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 = -1989.5934214 -1989.59385186 -1989.59385186 Force two-norm initial, final = 1.17544 0.000572093 Force max component initial, final = 1.11985 0.000354427 Final line search alpha, max atom move = 1 0.000354427 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0168 | 1.0168 | 1.0168 | 0.0 | 72.72 Neigh | 0.19677 | 0.19677 | 0.19677 | 0.0 | 14.07 Comm | 0.057779 | 0.057779 | 0.057779 | 0.0 | 4.13 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.03 Other | | 0.1263 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62437 ave 62437 max 62437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62437 Ave neighs/atom = 538.25 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 : 811863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811863 -1989.6698 -1989.6698 -560.17461 179.28701 -65.676268 -1794.1346 -1989.6698 0 811900 -1989.6703 -1989.6703 -33.527279 133.73051 -168.92339 -65.388959 -1989.6703 0 812000 -1989.6704 -1989.6704 9.4175112 20.524287 10.095367 -2.3671204 -1989.6704 0 812100 -1989.6704 -1989.6704 -0.51917132 -0.61437699 -0.40149585 -0.54164111 -1989.6704 0 812200 -1989.6704 -1989.6704 -0.0067919304 0.031678237 0.096735812 -0.14878984 -1989.6704 0 812300 -1989.6704 -1989.6704 0.0030007745 0.0084786663 0.003737496 -0.0032138386 -1989.6704 0 812400 -1989.6704 -1989.6704 0.0011169544 0.0010883342 0.00064577092 0.0016167581 -1989.6704 0 812500 -1989.6704 -1989.6704 2.1513766e-07 7.7980163e-07 -8.1319627e-08 -5.3069036e-08 -1989.6704 0 812546 -1989.6704 -1989.6704 4.3578046e-07 1.7614982e-06 7.7612231e-07 -1.2302791e-06 -1989.6704 0 Loop time of 2.21381 on 1 procs for 683 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 = -1989.66976352 -1989.67036335 -1989.67036335 Force two-norm initial, final = 1.36747 1.68157e-09 Force max component initial, final = 1.29617 1.27254e-09 Final line search alpha, max atom move = 1 1.27254e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7947 | 1.7947 | 1.7947 | 0.0 | 81.07 Neigh | 0.18171 | 0.18171 | 0.18171 | 0.0 | 8.21 Comm | 0.069246 | 0.069246 | 0.069246 | 0.0 | 3.13 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.03 Other | | 0.1672 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62397 ave 62397 max 62397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62397 Ave neighs/atom = 537.905 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 : 812546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812546 -1989.8802 -1989.8802 -1623.5634 469.92703 -77.677298 -5262.9398 -1989.8802 0 812600 -1989.8849 -1989.8849 -46.018459 -57.657566 -72.497754 -7.9000581 -1989.8849 0 812700 -1989.8851 -1989.8851 4.3873793 8.8962457 36.776014 -32.510122 -1989.8851 0 812800 -1989.8851 -1989.8851 -3.4579055 -8.9099223 15.272908 -16.736702 -1989.8851 0 812900 -1989.8851 -1989.8851 0.044838419 -0.0066475765 0.13543112 0.0057317109 -1989.8851 0 813000 -1989.8851 -1989.8851 0.011697016 0.0083351108 0.067732316 -0.04097638 -1989.8851 0 813100 -1989.8851 -1989.8851 -0.0074247807 -0.014181418 -0.012498893 0.0044059687 -1989.8851 0 813200 -1989.8851 -1989.8851 -0.011284229 -0.020465544 -0.019032012 0.0056448684 -1989.8851 0 813300 -1989.8851 -1989.8851 -0.001230635 -0.0035152144 2.5795837e-05 -0.00020248652 -1989.8851 0 813400 -1989.8851 -1989.8851 -0.00085646345 -0.001566392 -0.00091640192 -8.6596395e-05 -1989.8851 0 813500 -1989.8851 -1989.8851 -0.00047478101 -0.00067517906 -8.0215617e-05 -0.00066894836 -1989.8851 0 813600 -1989.8851 -1989.8851 -0.0003711159 -0.0038155716 -8.8285751e-06 0.0027110525 -1989.8851 0 813700 -1989.8851 -1989.8851 -4.8857832e-08 -4.5513412e-07 2.1886891e-07 8.9691709e-08 -1989.8851 0 813800 -1989.8851 -1989.8851 1.4827072e-07 2.4251603e-07 1.5058184e-07 5.171428e-08 -1989.8851 0 813841 -1989.8851 -1989.8851 2.4433903e-08 4.2673968e-08 7.4157237e-09 2.3212017e-08 -1989.8851 0 Loop time of 4.21164 on 1 procs for 1295 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 = -1989.88022073 -1989.88513552 -1989.88513552 Force two-norm initial, final = 3.98933 4.50183e-11 Force max component initial, final = 3.80206 3.0825e-11 Final line search alpha, max atom move = 1 3.0825e-11 Iterations, force evaluations = 1295 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2948 | 3.2948 | 3.2948 | 0.0 | 78.23 Neigh | 0.26277 | 0.26277 | 0.26277 | 0.0 | 6.24 Comm | 0.10213 | 0.10213 | 0.10213 | 0.0 | 2.43 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.01 Modify | 0.0014224 | 0.0014224 | 0.0014224 | 0.0 | 0.03 Other | | 0.5502 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62429 ave 62429 max 62429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62429 Ave neighs/atom = 538.181 Neighbor list builds = 154 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813841 -1990.2283 -1990.2283 -2631.0701 740.96662 -65.369478 -8568.8073 -1990.2283 0 813900 -1990.2412 -1990.2412 56.801963 396.38278 327.82775 -553.80465 -1990.2412 0 814000 -1990.2416 -1990.2416 -1.8786346 4.3059341 9.6157193 -19.557557 -1990.2416 0 814100 -1990.2416 -1990.2416 -7.9726651 -12.353181 -3.9058604 -7.6589542 -1990.2416 0 814200 -1990.2416 -1990.2416 -5.387699 -6.6818003 -0.060433649 -9.4208632 -1990.2416 0 814300 -1990.2416 -1990.2416 -0.021847226 -0.26839001 -0.68119569 0.88404403 -1990.2416 0 814400 -1990.2416 -1990.2416 -0.049715944 -0.012703456 0.11530881 -0.25175318 -1990.2416 0 814500 -1990.2416 -1990.2416 0.00022797526 -0.02472787 -0.071220787 0.096632583 -1990.2416 0 814600 -1990.2416 -1990.2416 0.012042854 0.01239048 0.019675205 0.0040628763 -1990.2416 0 814700 -1990.2416 -1990.2416 0.00010779063 0.00094354607 0.00099382749 -0.0016140017 -1990.2416 0 814753 -1990.2416 -1990.2416 9.789331e-07 1.2840683e-05 -3.6111305e-06 -6.2927532e-06 -1990.2416 0 Loop time of 3.08769 on 1 procs for 912 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 = -1990.2283209 -1990.24161462 -1990.24161462 Force two-norm initial, final = 6.49424 3.29832e-08 Force max component initial, final = 6.18961 9.27358e-09 Final line search alpha, max atom move = 1 9.27358e-09 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3676 | 2.3676 | 2.3676 | 0.0 | 76.68 Neigh | 0.31785 | 0.31785 | 0.31785 | 0.0 | 10.29 Comm | 0.11336 | 0.11336 | 0.11336 | 0.0 | 3.67 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.03 Other | | 0.2877 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 154 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814753 -1990.7195 -1990.7195 -3680.753 972.16512 -182.67879 -11831.745 -1990.7195 0 814800 -1990.7439 -1990.7439 -244.11326 196.24921 -770.3943 -158.19468 -1990.7439 0 814900 -1990.7453 -1990.7453 -67.433533 -97.370089 -20.448016 -84.482494 -1990.7453 0 815000 -1990.7454 -1990.7454 2.1425695 -15.463763 1.9870334 19.904438 -1990.7454 0 815100 -1990.7454 -1990.7454 -0.12434176 2.377799 -0.22982499 -2.5209993 -1990.7454 0 815200 -1990.7454 -1990.7454 -0.0099501113 -0.10789399 -0.14299589 0.22103955 -1990.7454 0 815276 -1990.7454 -1990.7454 -0.0020910032 0.0071032084 0.0099947266 -0.023370945 -1990.7454 0 Loop time of 1.99004 on 1 procs for 523 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 = -1990.71952566 -1990.74539944 -1990.74539944 Force two-norm initial, final = 8.96674 3.89118e-05 Force max component initial, final = 8.54504 1.68787e-05 Final line search alpha, max atom move = 1 1.68787e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3592 | 1.3592 | 1.3592 | 0.0 | 68.30 Neigh | 0.3978 | 0.3978 | 0.3978 | 0.0 | 19.99 Comm | 0.073136 | 0.073136 | 0.073136 | 0.0 | 3.68 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.03 Other | | 0.1592 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62517 ave 62517 max 62517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62517 Ave neighs/atom = 538.94 Neighbor list builds = 194 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815276 -1991.361 -1991.361 -4643.6668 1174.8573 -164.0537 -14941.804 -1991.361 0 815300 -1991.3987 -1991.3987 -1134.0853 -2339.6518 210.34472 -1272.9487 -1991.3987 0 815400 -1991.4034 -1991.4034 67.642897 -3.6183387 -36.389885 242.93691 -1991.4034 0 815500 -1991.4035 -1991.4035 8.8867223 -3.0853456 32.087398 -2.3418858 -1991.4035 0 815600 -1991.4035 -1991.4035 -31.04934 -43.97422 7.9814327 -57.155234 -1991.4035 0 815700 -1991.4035 -1991.4035 1.8061338 1.8556103 0.62045233 2.9423388 -1991.4035 0 815800 -1991.4035 -1991.4035 -0.5555446 -1.1315926 -0.78100932 0.24596808 -1991.4035 0 815900 -1991.4035 -1991.4035 -0.039600568 -0.040021098 -0.072660685 -0.0061199202 -1991.4035 0 816000 -1991.4035 -1991.4035 -2.2071344e-05 0.0018380008 -0.0015140644 -0.00039015045 -1991.4035 0 816100 -1991.4035 -1991.4035 -6.7547502e-07 -8.7262633e-07 -1.4242228e-07 -1.0113764e-06 -1991.4035 0 816177 -1991.4035 -1991.4035 2.9828546e-07 4.5396534e-07 1.9032852e-07 2.5056252e-07 -1991.4035 0 Loop time of 3.05379 on 1 procs for 901 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 = -1991.36097276 -1991.40347329 -1991.40347329 Force two-norm initial, final = 11.3289 4.78893e-10 Force max component initial, final = 10.7885 3.27664e-10 Final line search alpha, max atom move = 1 3.27664e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2536 | 2.2536 | 2.2536 | 0.0 | 73.80 Neigh | 0.3471 | 0.3471 | 0.3471 | 0.0 | 11.37 Comm | 0.14304 | 0.14304 | 0.14304 | 0.0 | 4.68 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.03 Other | | 0.3088 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 172 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 : 816177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816177 -1992.1597 -1992.1597 -5764.0295 1141.8295 -247.79768 -18186.12 -1992.1597 0 816200 -1992.2158 -1992.2158 866.33662 260.68641 486.11214 1852.2113 -1992.2158 0 816300 -1992.2234 -1992.2234 5.5729303 5.492541 65.239386 -54.013137 -1992.2234 0 816400 -1992.2236 -1992.2236 -37.624946 -69.525855 -51.713711 8.3647267 -1992.2236 0 816500 -1992.2236 -1992.2236 -1.7405206 0.24170696 2.7862221 -8.249491 -1992.2236 0 816600 -1992.2236 -1992.2236 -0.90352161 -1.0239897 -0.66295774 -1.0236174 -1992.2236 0 816700 -1992.2236 -1992.2236 -0.2834547 -0.61466733 0.092520354 -0.32821713 -1992.2236 0 816800 -1992.2236 -1992.2236 0.094294526 0.042541697 0.16498666 0.075355215 -1992.2236 0 816900 -1992.2236 -1992.2236 -0.039431985 0.015728384 -0.093743885 -0.040280454 -1992.2236 0 817000 -1992.2236 -1992.2236 2.1012915e-05 4.4944604e-05 2.6618981e-05 -8.5248413e-06 -1992.2236 0 817100 -1992.2236 -1992.2236 5.149884e-07 6.3423812e-07 3.9329212e-07 5.1743495e-07 -1992.2236 0 817180 -1992.2236 -1992.2236 4.1434743e-08 -1.0189253e-07 2.2032619e-07 5.8705702e-09 -1992.2236 0 Loop time of 3.3773 on 1 procs for 1003 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 = -1992.1597356 -1992.22356696 -1992.22356696 Force two-norm initial, final = 13.773 2.16961e-10 Force max component initial, final = 13.1268 1.58977e-10 Final line search alpha, max atom move = 1 1.58977e-10 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6044 | 2.6044 | 2.6044 | 0.0 | 77.12 Neigh | 0.28367 | 0.28367 | 0.28367 | 0.0 | 8.40 Comm | 0.107 | 0.107 | 0.107 | 0.0 | 3.17 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.03 Other | | 0.3809 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 146 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817180 -1993.1232 -1993.1232 -6766.0675 1127.1787 -209.84848 -21215.533 -1993.1232 0 817200 -1993.2003 -1993.2003 1206.106 -4431.7807 2691.4565 5358.6423 -1993.2003 0 817300 -1993.2116 -1993.2116 -318.66332 -116.30545 -686.74127 -152.94323 -1993.2116 0 817400 -1993.2122 -1993.2122 -5.3731345 -5.5920329 -13.222588 2.6952177 -1993.2122 0 817500 -1993.2122 -1993.2122 6.7223696 14.439102 2.9842687 2.7437384 -1993.2122 0 817600 -1993.2122 -1993.2122 -0.581682 -0.52968887 -0.34061134 -0.87474579 -1993.2122 0 817700 -1993.2122 -1993.2122 -0.076207712 -0.096271064 0.14775427 -0.28010635 -1993.2122 0 817800 -1993.2122 -1993.2122 -0.030185291 -0.73820432 0.17270303 0.47494542 -1993.2122 0 817900 -1993.2122 -1993.2122 0.014871814 0.14469888 0.56093918 -0.66102261 -1993.2122 0 818000 -1993.2122 -1993.2122 0.0018501742 -0.018682102 0.00043597862 0.023796646 -1993.2122 0 818100 -1993.2122 -1993.2122 -5.0627194e-05 -3.6402475e-05 -0.00012485625 9.3771418e-06 -1993.2122 0 818200 -1993.2122 -1993.2122 -7.1917258e-06 6.1612652e-06 -4.4384511e-06 -2.3297992e-05 -1993.2122 0 818256 -1993.2122 -1993.2122 3.3545662e-07 5.2191947e-07 -5.9684791e-07 1.0812983e-06 -1993.2122 0 Loop time of 3.64774 on 1 procs for 1076 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 = -1993.12324638 -1993.21221645 -1993.21221645 Force two-norm initial, final = 16.066 9.72022e-10 Force max component initial, final = 15.3075 7.80183e-10 Final line search alpha, max atom move = 1 7.80183e-10 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6496 | 2.6496 | 2.6496 | 0.0 | 72.64 Neigh | 0.44625 | 0.44625 | 0.44625 | 0.0 | 12.23 Comm | 0.16592 | 0.16592 | 0.16592 | 0.0 | 4.55 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.01 Modify | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.03 Other | | 0.3845 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62573 ave 62573 max 62573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62573 Ave neighs/atom = 539.422 Neighbor list builds = 182 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818256 -1994.2559 -1994.2559 -7761.5404 937.47324 -168.3754 -24053.719 -1994.2559 0 818300 -1994.3668 -1994.3668 196.18055 755.16084 87.687926 -254.30712 -1994.3668 0 818400 -1994.3729 -1994.3729 48.102857 320.80088 -116.66571 -59.826601 -1994.3729 0 818500 -1994.3731 -1994.3731 9.2698068 -7.7098513 17.935941 17.583331 -1994.3731 0 818600 -1994.3731 -1994.3731 33.058236 23.836739 5.9644476 69.373522 -1994.3731 0 818700 -1994.3731 -1994.3731 2.3701647 3.6698551 1.5403002 1.9003389 -1994.3731 0 818800 -1994.3731 -1994.3731 0.63733497 -0.54745909 1.0669242 1.3925398 -1994.3731 0 818900 -1994.3731 -1994.3731 -0.20071433 -0.060356661 -0.50195479 -0.039831547 -1994.3731 0 819000 -1994.3731 -1994.3731 -0.088336249 -0.19062194 -0.11501469 0.040627884 -1994.3731 0 819008 -1994.3731 -1994.3731 -0.094134858 0.16415273 -0.35240644 -0.094150864 -1994.3731 0 Loop time of 2.93033 on 1 procs for 752 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 = -1994.25594106 -1994.37306572 -1994.37306572 Force two-norm initial, final = 18.2147 0.000360788 Force max component initial, final = 17.3474 0.000254037 Final line search alpha, max atom move = 1 0.000254037 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0685 | 2.0685 | 2.0685 | 0.0 | 70.59 Neigh | 0.53383 | 0.53383 | 0.53383 | 0.0 | 18.22 Comm | 0.08176 | 0.08176 | 0.08176 | 0.0 | 2.79 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.03 Other | | 0.2452 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 255 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819008 -1995.5564 -1995.5564 -8660.5431 626.21199 14.372281 -26622.213 -1995.5564 0 819100 -1995.701 -1995.701 -112.46934 -94.360436 -235.01043 -8.0371443 -1995.701 0 819200 -1995.7023 -1995.7023 -2.671383 2.4765641 -14.488897 3.9981837 -1995.7023 0 819300 -1995.7024 -1995.7024 -11.967366 -24.151035 5.6903278 -17.44139 -1995.7024 0 819400 -1995.7024 -1995.7024 -3.417565 -5.6297656 -1.9950166 -2.6279129 -1995.7024 0 819500 -1995.7024 -1995.7024 0.55634334 0.46077402 0.1853143 1.0229417 -1995.7024 0 819600 -1995.7024 -1995.7024 -0.038851225 -0.019098938 -0.045232037 -0.052222701 -1995.7024 0 819700 -1995.7024 -1995.7024 -0.0024024804 -0.0011791812 -0.0024512233 -0.0035770367 -1995.7024 0 819800 -1995.7024 -1995.7024 -2.0457088e-07 -1.0685496e-06 -3.1427615e-07 7.6911306e-07 -1995.7024 0 819832 -1995.7024 -1995.7024 2.1483626e-07 2.3811954e-07 2.4877781e-07 1.5761143e-07 -1995.7024 0 Loop time of 3.04984 on 1 procs for 824 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 = -1995.55642542 -1995.70237324 -1995.70237324 Force two-norm initial, final = 20.1576 2.98528e-10 Force max component initial, final = 19.1899 1.79235e-10 Final line search alpha, max atom move = 1 1.79235e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2256 | 2.2256 | 2.2256 | 0.0 | 72.97 Neigh | 0.45043 | 0.45043 | 0.45043 | 0.0 | 14.77 Comm | 0.082984 | 0.082984 | 0.082984 | 0.0 | 2.72 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.03 Other | | 0.2898 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 210 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819832 -1997.0039 -1997.0039 -9492.0084 -70.259041 60.049636 -28465.816 -1997.0039 0 819900 -1997.1696 -1997.1696 1230.558 2185.5235 586.41103 919.73957 -1997.1696 0 820000 -1997.1752 -1997.1752 -39.674362 -96.565452 89.506148 -111.96378 -1997.1752 0 820100 -1997.1753 -1997.1753 -24.238224 -133.8238 107.38816 -46.279032 -1997.1753 0 820200 -1997.1754 -1997.1754 -14.718333 -11.758191 -20.534871 -11.861937 -1997.1754 0 820300 -1997.1754 -1997.1754 -0.62622933 -0.46883002 -0.42796331 -0.98189465 -1997.1754 0 820370 -1997.1754 -1997.1754 0.21829736 0.28620016 0.23437322 0.1343187 -1997.1754 0 Loop time of 2.17158 on 1 procs for 538 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 = -1997.00394881 -1997.17537599 -1997.17537599 Force two-norm initial, final = 21.5673 0.000371886 Force max component initial, final = 20.5073 0.000206038 Final line search alpha, max atom move = 1 0.000206038 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4624 | 1.4624 | 1.4624 | 0.0 | 67.34 Neigh | 0.42396 | 0.42396 | 0.42396 | 0.0 | 19.52 Comm | 0.12837 | 0.12837 | 0.12837 | 0.0 | 5.91 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.00 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.03 Other | | 0.1561 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 232 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820370 -1998.5525 -1998.5525 -9839.3161 -929.70353 527.30832 -29115.553 -1998.5525 0 820400 -1998.7208 -1998.7208 318.72176 720.23981 41.686157 194.2393 -1998.7208 0 820500 -1998.7353 -1998.7353 38.476293 44.885142 46.774333 23.769403 -1998.7353 0 820600 -1998.736 -1998.736 34.412223 -23.316816 -23.426766 149.98025 -1998.736 0 820700 -1998.736 -1998.736 3.1503935 9.1879491 6.3914705 -6.1282391 -1998.736 0 820800 -1998.736 -1998.736 0.35339826 0.23881477 0.48711401 0.33426601 -1998.736 0 820900 -1998.736 -1998.736 -0.02009217 -0.48988404 -0.56658674 0.99619427 -1998.736 0 820957 -1998.736 -1998.736 -0.23225089 -0.40696708 -0.56529396 0.27550838 -1998.736 0 Loop time of 2.30911 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 = -1998.55251126 -1998.7360115 -1998.7360115 Force two-norm initial, final = 22.1011 0.000585897 Force max component initial, final = 20.9628 0.000406781 Final line search alpha, max atom move = 1 0.000406781 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6 | 1.6 | 1.6 | 0.0 | 69.29 Neigh | 0.45273 | 0.45273 | 0.45273 | 0.0 | 19.61 Comm | 0.098935 | 0.098935 | 0.098935 | 0.0 | 4.28 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.03 Other | | 0.1567 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 214 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820957 -2000.1071 -2000.1071 -9720.6673 -2146.3024 1107.1644 -28122.864 -2000.1071 0 821000 -2000.2699 -2000.2699 74.184591 2361.7901 254.49861 -2393.7349 -2000.2699 0 821100 -2000.2812 -2000.2812 -104.7366 106.7136 -213.53522 -207.38817 -2000.2812 0 821200 -2000.2813 -2000.2813 6.0190189 5.8480289 6.428038 5.7809899 -2000.2813 0 821300 -2000.2813 -2000.2813 1.122237 -6.8810212 7.9053658 2.3423665 -2000.2813 0 821400 -2000.2813 -2000.2813 4.0838133 5.2506368 2.3256315 4.6751715 -2000.2813 0 821500 -2000.2813 -2000.2813 0.53750274 0.43010279 0.90927456 0.27313088 -2000.2813 0 821600 -2000.2813 -2000.2813 1.5127008 0.17098353 4.8200876 -0.45296868 -2000.2813 0 821700 -2000.2813 -2000.2813 -6.0897904 -8.1352064 -8.9842279 -1.1499367 -2000.2813 0 821800 -2000.2813 -2000.2813 -0.7187685 -1.0674763 -0.33884513 -0.74998409 -2000.2813 0 821900 -2000.2813 -2000.2813 0.0059947843 0.021859926 -0.0035338573 -0.00034171552 -2000.2813 0 821997 -2000.2813 -2000.2813 2.4888112e-05 0.0001986851 -4.4388099e-05 -7.9632659e-05 -2000.2813 0 Loop time of 3.83834 on 1 procs for 1040 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.10713445 -2000.28133724 -2000.28133724 Force two-norm initial, final = 21.4276 2.03397e-07 Force max component initial, final = 20.2361 1.4287e-07 Final line search alpha, max atom move = 1 1.4287e-07 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8268 | 2.8268 | 2.8268 | 0.0 | 73.65 Neigh | 0.5059 | 0.5059 | 0.5059 | 0.0 | 13.18 Comm | 0.1387 | 0.1387 | 0.1387 | 0.0 | 3.61 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.03 Other | | 0.3656 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 205 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821997 -2001.5196 -2001.5196 -8690.1394 -3506.1533 2163.5957 -24727.861 -2001.5196 0 822000 -2001.546 -2001.546 2388.3008 -2206.9983 -22634.472 32006.373 -2001.546 0 822100 -2001.6531 -2001.6531 109.01464 233.92417 -45.729747 138.84951 -2001.6531 0 822200 -2001.6538 -2001.6538 23.635056 35.062165 1.7229236 34.120079 -2001.6538 0 822300 -2001.6539 -2001.6539 3.1989936 11.205726 2.9125263 -4.5212709 -2001.6539 0 822400 -2001.6539 -2001.6539 -0.18133934 0.22893354 -0.73122464 -0.041726939 -2001.6539 0 822469 -2001.6539 -2001.6539 0.15471925 0.43957677 0.039704876 -0.015123883 -2001.6539 0 Loop time of 1.8137 on 1 procs for 472 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 = -2001.51957077 -2001.65386868 -2001.65386868 Force two-norm initial, final = 19.0245 0.000327749 Force max component initial, final = 17.7831 0.000315955 Final line search alpha, max atom move = 1 0.000315955 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2634 | 1.2634 | 1.2634 | 0.0 | 69.66 Neigh | 0.34977 | 0.34977 | 0.34977 | 0.0 | 19.28 Comm | 0.050086 | 0.050086 | 0.050086 | 0.0 | 2.76 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.03 Other | | 0.1498 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 156 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822469 -2002.5909 -2002.5909 -6390.6442 -4761.2268 3565.3173 -17976.023 -2002.5909 0 822500 -2002.6563 -2002.6563 365.66734 166.78428 24.286438 905.93131 -2002.6563 0 822600 -2002.6623 -2002.6623 130.42116 -276.68006 -361.90016 1029.8437 -2002.6623 0 822700 -2002.6625 -2002.6625 -14.296084 -7.5946869 -15.688613 -19.604953 -2002.6625 0 822800 -2002.6625 -2002.6625 3.2055408 3.6162991 2.4816365 3.5186869 -2002.6625 0 822900 -2002.6625 -2002.6625 0.12749821 0.36978796 0.25700785 -0.24430118 -2002.6625 0 822940 -2002.6625 -2002.6625 0.1109334 -0.12430328 0.43366704 0.02343644 -2002.6625 0 Loop time of 1.7682 on 1 procs for 471 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 = -2002.59090264 -2002.66251622 -2002.66251622 Force two-norm initial, final = 14.3445 0.00033123 Force max component initial, final = 12.9214 0.000311584 Final line search alpha, max atom move = 1 0.000311584 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1775 | 1.1775 | 1.1775 | 0.0 | 66.60 Neigh | 0.40756 | 0.40756 | 0.40756 | 0.0 | 23.05 Comm | 0.072356 | 0.072356 | 0.072356 | 0.0 | 4.09 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.03 Other | | 0.1101 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 164 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822940 -2003.1443 -2003.1443 -3605.3303 -6148.8455 4902.6647 -9569.8102 -2003.1443 0 823000 -2003.162 -2003.162 -96.15281 -113.60951 -115.66564 -59.183284 -2003.162 0 823100 -2003.1629 -2003.1629 -35.467982 45.3156 -94.528576 -57.19097 -2003.1629 0 823200 -2003.1629 -2003.1629 -3.7819308 -7.4969394 -10.392423 6.5435701 -2003.1629 0 823300 -2003.1629 -2003.1629 -8.8375904 -10.972229 -5.1835946 -10.356948 -2003.1629 0 823400 -2003.1629 -2003.1629 0.13347461 0.16499124 -0.064915419 0.30034801 -2003.1629 0 823500 -2003.1629 -2003.1629 -0.047831117 -0.043094212 -0.030219758 -0.070179382 -2003.1629 0 823600 -2003.1629 -2003.1629 -0.0099736611 -0.024356973 -0.023421139 0.017857128 -2003.1629 0 823700 -2003.1629 -2003.1629 0.0003451936 -0.00022423002 0.00085952067 0.00040029015 -2003.1629 0 823800 -2003.1629 -2003.1629 1.9016023e-07 3.2114172e-07 8.8202717e-09 2.4051871e-07 -2003.1629 0 823840 -2003.1629 -2003.1629 7.2202597e-08 4.7767978e-08 5.4169386e-08 1.1467043e-07 -2003.1629 0 Loop time of 3.12854 on 1 procs for 900 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 = -2003.14432533 -2003.16291792 -2003.16291792 Force two-norm initial, final = 9.19313 1.94052e-10 Force max component initial, final = 6.87661 8.24027e-11 Final line search alpha, max atom move = 1 8.24027e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4486 | 2.4486 | 2.4486 | 0.0 | 78.27 Neigh | 0.31674 | 0.31674 | 0.31674 | 0.0 | 10.12 Comm | 0.094473 | 0.094473 | 0.094473 | 0.0 | 3.02 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.03 Other | | 0.2676 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 152 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823840 -2003.132 -2003.132 153.08954 -6355.1857 6068.7196 745.73476 -2003.132 0 823900 -2003.1331 -2003.1331 -3.6606562 -7.5818994 -1.4155424 -1.984527 -2003.1331 0 824000 -2003.1331 -2003.1331 -0.71776305 1.3163728 -0.94692267 -2.5227393 -2003.1331 0 824100 -2003.1331 -2003.1331 0.2327611 0.17082027 0.27466624 0.2527968 -2003.1331 0 824200 -2003.1331 -2003.1331 0.067980587 0.065540587 0.067653274 0.070747899 -2003.1331 0 824261 -2003.1331 -2003.1331 9.2279913e-06 6.1806533e-05 1.0091374e-05 -4.4213933e-05 -2003.1331 0 Loop time of 1.42962 on 1 procs for 421 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 = -2003.1319822 -2003.13306049 -2003.13306049 Force two-norm initial, final = 6.33879 1.32475e-06 Force max component initial, final = 4.56588 3.38093e-07 Final line search alpha, max atom move = 1 3.38093e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1743 | 1.1743 | 1.1743 | 0.0 | 82.14 Neigh | 0.081388 | 0.081388 | 0.081388 | 0.0 | 5.69 Comm | 0.041861 | 0.041861 | 0.041861 | 0.0 | 2.93 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.03 Other | | 0.1315 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 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 : 824261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824261 -2002.6681 -2002.6681 3131.5615 -6138.8986 6627.9413 8905.6419 -2002.6681 0 824300 -2002.6837 -2002.6837 -624.68027 -356.60799 -661.17174 -856.26109 -2002.6837 0 824400 -2002.6845 -2002.6845 -7.0547467 -4.3086724 -21.994765 5.1391976 -2002.6845 0 824500 -2002.6845 -2002.6845 -9.5989909 -14.801153 -9.5328284 -4.4629915 -2002.6845 0 824600 -2002.6845 -2002.6845 1.2223755 -2.5509799 3.0883304 3.1297762 -2002.6845 0 824700 -2002.6845 -2002.6845 -0.6462447 -1.2205444 1.7154748 -2.4336645 -2002.6845 0 824800 -2002.6845 -2002.6845 -0.0007951244 -0.029170457 -0.0081112559 0.03489634 -2002.6845 0 824900 -2002.6845 -2002.6845 -0.046415066 -0.071531014 -0.05589232 -0.011821865 -2002.6845 0 825000 -2002.6845 -2002.6845 -0.0051000831 -0.013278802 -0.032742885 0.030721438 -2002.6845 0 825100 -2002.6845 -2002.6845 -3.742574e-07 -3.4670538e-06 2.9661383e-06 -6.2185669e-07 -2002.6845 0 825200 -2002.6845 -2002.6845 2.4442137e-08 -6.7569781e-09 2.7592736e-08 5.2490652e-08 -2002.6845 0 825206 -2002.6845 -2002.6845 1.4532135e-07 1.5904599e-07 1.3252105e-07 1.4439702e-07 -2002.6845 0 Loop time of 2.97683 on 1 procs for 945 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 = -2002.66808402 -2002.68452163 -2002.68452163 Force two-norm initial, final = 9.39105 1.84507e-10 Force max component initial, final = 6.3983 1.14311e-10 Final line search alpha, max atom move = 1 1.14311e-10 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3084 | 2.3084 | 2.3084 | 0.0 | 77.55 Neigh | 0.21991 | 0.21991 | 0.21991 | 0.0 | 7.39 Comm | 0.12631 | 0.12631 | 0.12631 | 0.0 | 4.24 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.016618 | 0.016618 | 0.016618 | 0.0 | 0.56 Other | | 0.3053 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825206 -2001.9543 -2001.9543 5054.7386 -5471.8209 6596.9611 14039.076 -2001.9543 0 825300 -2001.9917 -2001.9917 -886.98086 -918.62006 -657.80574 -1084.5168 -2001.9917 0 825400 -2001.9919 -2001.9919 6.5270105 5.2571595 6.7378743 7.5859976 -2001.9919 0 825500 -2001.9919 -2001.9919 -16.901369 -34.815517 -6.88012 -9.0084702 -2001.9919 0 825588 -2001.9919 -2001.9919 -0.085373069 0.68697075 -0.60823635 -0.33485361 -2001.9919 0 Loop time of 1.56124 on 1 procs for 382 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 = -2001.95430561 -2001.99188275 -2001.99188275 Force two-norm initial, final = 12.3357 0.000757574 Force max component initial, final = 10.0879 0.000493843 Final line search alpha, max atom move = 1 0.000493843 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96585 | 0.96585 | 0.96585 | 0.0 | 61.86 Neigh | 0.35415 | 0.35415 | 0.35415 | 0.0 | 22.68 Comm | 0.032803 | 0.032803 | 0.032803 | 0.0 | 2.10 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.03 Other | | 0.2079 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 166 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825588 -2001.1707 -2001.1707 5697.4375 -4683.0737 5938.6697 15836.716 -2001.1707 0 825600 -2001.2083 -2001.2083 167.21867 490.98444 -1474.3757 1485.0473 -2001.2083 0 825700 -2001.2173 -2001.2173 -276.68581 -646.22706 -410.35757 226.5272 -2001.2173 0 825800 -2001.2175 -2001.2175 -6.5242701 -9.0607531 -8.3084842 -2.203573 -2001.2175 0 825900 -2001.2175 -2001.2175 -2.6276313 -2.9101071 -0.37443328 -4.5983536 -2001.2175 0 826000 -2001.2175 -2001.2175 -2.4151541 0.54394958 -4.619116 -3.1702957 -2001.2175 0 826100 -2001.2175 -2001.2175 1.717515 2.6957792 3.271488 -0.81472213 -2001.2175 0 826200 -2001.2175 -2001.2175 0.42676458 0.64892829 0.057066991 0.57429847 -2001.2175 0 826271 -2001.2175 -2001.2175 -0.32671019 -0.29563225 -0.078594964 -0.60590337 -2001.2175 0 Loop time of 2.4394 on 1 procs for 683 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 = -2001.17067898 -2001.21752123 -2001.21752123 Force two-norm initial, final = 13.2246 0.000695724 Force max component initial, final = 11.3822 0.000435451 Final line search alpha, max atom move = 1 0.000435451 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7944 | 1.7944 | 1.7944 | 0.0 | 73.56 Neigh | 0.33439 | 0.33439 | 0.33439 | 0.0 | 13.71 Comm | 0.077919 | 0.077919 | 0.077919 | 0.0 | 3.19 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.03 Other | | 0.2317 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 179 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826271 -2000.4327 -2000.4327 5482.9007 -3829.1652 4988.2351 15289.632 -2000.4327 0 826300 -2000.4718 -2000.4718 -1055.686 -10.109111 -481.07685 -2675.8721 -2000.4718 0 826400 -2000.4757 -2000.4757 -156.67964 -79.328275 -243.71915 -146.99149 -2000.4757 0 826500 -2000.4758 -2000.4758 6.0518593 6.6348247 5.5555037 5.9652494 -2000.4758 0 826600 -2000.4758 -2000.4758 -3.837672 -3.8960006 -5.9583697 -1.6586456 -2000.4758 0 826700 -2000.4758 -2000.4758 0.48720727 0.30044326 0.38663531 0.77454323 -2000.4758 0 826800 -2000.4758 -2000.4758 0.18210396 0.23320332 0.071459318 0.24164925 -2000.4758 0 826900 -2000.4758 -2000.4758 0.42948588 0.046557716 0.59587579 0.64602415 -2000.4758 0 827000 -2000.4758 -2000.4758 0.0074877525 -0.029758433 0.20255338 -0.15033169 -2000.4758 0 827100 -2000.4758 -2000.4758 0.0001316746 -0.0010396799 -0.0012207643 0.002655468 -2000.4758 0 827200 -2000.4758 -2000.4758 0.0004692102 0.00087004008 0.00094448186 -0.00040689134 -2000.4758 0 827300 -2000.4758 -2000.4758 -6.5069696e-05 -9.1657523e-05 -3.8621146e-05 -6.4930419e-05 -2000.4758 0 827344 -2000.4758 -2000.4758 -5.5119621e-07 6.6543108e-06 3.4509139e-06 -1.1758813e-05 -2000.4758 0 Loop time of 3.56537 on 1 procs for 1073 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 = -2000.43273533 -2000.47584425 -2000.47584425 Force two-norm initial, final = 12.4804 1.00899e-08 Force max component initial, final = 10.9919 8.45319e-09 Final line search alpha, max atom move = 1 8.45319e-09 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7546 | 2.7546 | 2.7546 | 0.0 | 77.26 Neigh | 0.33815 | 0.33815 | 0.33815 | 0.0 | 9.48 Comm | 0.10339 | 0.10339 | 0.10339 | 0.0 | 2.90 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.03 Other | | 0.3678 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 166 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827344 -1999.8041 -1999.8041 4738.131 -3011.7342 4018.0594 13208.068 -1999.8041 0 827400 -1999.8352 -1999.8352 500.50317 71.798584 1805.6637 -375.95281 -1999.8352 0 827500 -1999.8361 -1999.8361 22.110564 14.305611 -58.150674 110.17675 -1999.8361 0 827600 -1999.8361 -1999.8361 -24.469257 -25.415566 -17.934414 -30.057791 -1999.8361 0 827700 -1999.8361 -1999.8361 1.6111836 1.5753259 1.6211051 1.6371198 -1999.8361 0 827800 -1999.8361 -1999.8361 -0.20554838 -0.06910189 -0.25738216 -0.2901611 -1999.8361 0 827900 -1999.8361 -1999.8361 -0.038190478 -0.044837018 -0.016995347 -0.052739068 -1999.8361 0 828000 -1999.8361 -1999.8361 -0.01235728 -0.016768676 -0.010314261 -0.0099889019 -1999.8361 0 828100 -1999.8361 -1999.8361 -0.00055587137 -0.00049257809 -0.00055980932 -0.00061522669 -1999.8361 0 828200 -1999.8361 -1999.8361 -1.4364886e-06 -1.3494578e-06 -1.2994619e-06 -1.660546e-06 -1999.8361 0 828247 -1999.8361 -1999.8361 2.3612872e-07 5.8310587e-07 2.4081743e-07 -1.1553715e-07 -1999.8361 0 Loop time of 3.21759 on 1 procs for 903 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 = -1999.80414565 -1999.83609719 -1999.83609719 Force two-norm initial, final = 10.6746 4.69366e-10 Force max component initial, final = 9.49797 4.19442e-10 Final line search alpha, max atom move = 1 4.19442e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2932 | 2.2932 | 2.2932 | 0.0 | 71.27 Neigh | 0.48604 | 0.48604 | 0.48604 | 0.0 | 15.11 Comm | 0.12685 | 0.12685 | 0.12685 | 0.0 | 3.94 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.03 Other | | 0.3103 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 222 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828247 -1999.3194 -1999.3194 3747.6391 -2086.6779 3029.3092 10300.286 -1999.3194 0 828300 -1999.3383 -1999.3383 -348.52007 -269.93451 -19.438337 -756.18737 -1999.3383 0 828400 -1999.3389 -1999.3389 21.524979 41.906782 9.0654902 13.602665 -1999.3389 0 828500 -1999.3389 -1999.3389 -1.4145503 -2.8891103 -2.168963 0.81442239 -1999.3389 0 828600 -1999.3389 -1999.3389 8.336853 -1.337366 10.355408 15.992517 -1999.3389 0 828700 -1999.3389 -1999.3389 -3.6696347 -2.7840103 -1.1905527 -7.0343411 -1999.3389 0 828800 -1999.3389 -1999.3389 1.044289 1.299998 0.87087313 0.96199576 -1999.3389 0 828815 -1999.3389 -1999.3389 -0.28322181 -0.37539093 -0.93227907 0.45800457 -1999.3389 0 Loop time of 2.04446 on 1 procs for 568 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 = -1999.31943802 -1999.33892103 -1999.33892103 Force two-norm initial, final = 8.26466 0.0012568 Force max component initial, final = 7.40868 0.000670665 Final line search alpha, max atom move = 1 0.000670665 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4468 | 1.4468 | 1.4468 | 0.0 | 70.77 Neigh | 0.29853 | 0.29853 | 0.29853 | 0.0 | 14.60 Comm | 0.088483 | 0.088483 | 0.088483 | 0.0 | 4.33 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.012847 | 0.012847 | 0.012847 | 0.0 | 0.63 Other | | 0.1976 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 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 : 828815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828815 -1998.9948 -1998.9948 2402.7567 -1587.1595 1921.1874 6874.2421 -1998.9948 0 828900 -1999.0036 -1999.0036 157.39282 732.02742 -144.43675 -115.41221 -1999.0036 0 829000 -1999.0037 -1999.0037 32.915201 51.918164 31.140037 15.687401 -1999.0037 0 829100 -1999.0037 -1999.0037 0.28361941 0.17850705 0.09783506 0.57451613 -1999.0037 0 829200 -1999.0037 -1999.0037 -1.714409 0.53691193 -0.3393423 -5.3407965 -1999.0037 0 829300 -1999.0037 -1999.0037 -1.0334515 0.12121307 -0.16110713 -3.0604604 -1999.0037 0 829400 -1999.0037 -1999.0037 0.036819185 -0.0042046635 0.077542222 0.037119998 -1999.0037 0 829500 -1999.0037 -1999.0037 0.0010036031 -0.030256254 0.012843465 0.020423598 -1999.0037 0 829600 -1999.0037 -1999.0037 0.00078310936 0.00060359003 0.00094078236 0.00080495569 -1999.0037 0 829614 -1999.0037 -1999.0037 4.5328639e-06 5.9244423e-05 -4.2253438e-05 -3.3923931e-06 -1999.0037 0 Loop time of 2.70838 on 1 procs for 799 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 = -1998.99483024 -1999.0036671 -1999.0036671 Force two-norm initial, final = 5.52499 6.74657e-08 Force max component initial, final = 4.94534 4.26271e-08 Final line search alpha, max atom move = 1 4.26271e-08 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0185 | 2.0185 | 2.0185 | 0.0 | 74.53 Neigh | 0.29602 | 0.29602 | 0.29602 | 0.0 | 10.93 Comm | 0.19406 | 0.19406 | 0.19406 | 0.0 | 7.17 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.03 Other | | 0.1987 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 132 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829614 -1998.8389 -1998.8389 1176.4597 -738.99824 914.36341 3354.014 -1998.8389 0 829700 -1998.841 -1998.841 -66.413603 -21.161598 53.04976 -231.12897 -1998.841 0 829800 -1998.841 -1998.841 5.9193032 9.3922769 9.4368719 -1.0712394 -1998.841 0 829900 -1998.841 -1998.841 -0.32538881 1.0493454 -2.7619802 0.73646843 -1998.841 0 830000 -1998.841 -1998.841 -0.39587471 -0.35115578 -0.5020373 -0.33443104 -1998.841 0 830100 -1998.841 -1998.841 0.072422157 0.13567195 0.19430298 -0.11270846 -1998.841 0 830200 -1998.841 -1998.841 -0.00257665 -0.0011647413 -0.00267865 -0.0038865586 -1998.841 0 830300 -1998.841 -1998.841 -0.00017099851 -0.00023007134 -0.00015781551 -0.00012510867 -1998.841 0 830400 -1998.841 -1998.841 -1.1609049e-07 -4.2629529e-07 6.7635593e-08 1.0388217e-08 -1998.841 0 830415 -1998.841 -1998.841 -5.7833036e-08 -9.5370421e-10 5.274016e-09 -1.7781942e-07 -1998.841 0 Loop time of 2.61346 on 1 procs for 801 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 = -1998.83885191 -1998.84097423 -1998.84097423 Force two-norm initial, final = 2.68591 2.45107e-10 Force max component initial, final = 2.41318 1.27938e-10 Final line search alpha, max atom move = 1 1.27938e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1327 | 2.1327 | 2.1327 | 0.0 | 81.60 Neigh | 0.20072 | 0.20072 | 0.20072 | 0.0 | 7.68 Comm | 0.079126 | 0.079126 | 0.079126 | 0.0 | 3.03 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.03 Other | | 0.1999 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 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 : 830415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830415 -1998.8527 -1998.8527 40.250354 83.320211 120.85222 -83.421372 -1998.8527 0 830500 -1998.8527 -1998.8527 0.46013008 0.6370698 0.18206565 0.5612548 -1998.8527 0 830543 -1998.8527 -1998.8527 -0.16889313 -0.2717407 -0.098200323 -0.13673837 -1998.8527 0 Loop time of 0.421527 on 1 procs for 128 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 = -1998.85273708 -1998.8527416 -1998.8527416 Force two-norm initial, final = 0.128486 0.000321008 Force max component initial, final = 0.0869573 0.000195527 Final line search alpha, max atom move = 1 0.000195527 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3225 | 0.3225 | 0.3225 | 0.0 | 76.51 Neigh | 0.010442 | 0.010442 | 0.010442 | 0.0 | 2.48 Comm | 0.035404 | 0.035404 | 0.035404 | 0.0 | 8.40 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.04 Other | | 0.05301 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 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 : 830543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830543 -1999.0374 -1999.0374 -1404.584 652.62031 -1062.8303 -3803.542 -1999.0374 0 830600 -1999.04 -1999.04 -98.286147 -314.35406 72.924247 -53.428629 -1999.04 0 830700 -1999.0401 -1999.0401 -5.8361754 3.7957803 -5.0109419 -16.293365 -1999.0401 0 830800 -1999.0401 -1999.0401 -9.4072399 -9.4867404 -16.4796 -2.2553794 -1999.0401 0 830900 -1999.0401 -1999.0401 0.065321709 -0.62223239 0.21724747 0.60095005 -1999.0401 0 831000 -1999.0401 -1999.0401 0.34961034 0.58064614 -0.21315872 0.68134359 -1999.0401 0 831049 -1999.0401 -1999.0401 -0.090480857 -0.15913738 -0.083664512 -0.028640675 -1999.0401 0 Loop time of 1.71347 on 1 procs for 506 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 = -1999.03738689 -1999.04005568 -1999.04005568 Force two-norm initial, final = 3.01593 0.000195493 Force max component initial, final = 2.73678 0.000114495 Final line search alpha, max atom move = 1 0.000114495 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.238 | 1.238 | 1.238 | 0.0 | 72.25 Neigh | 0.21553 | 0.21553 | 0.21553 | 0.0 | 12.58 Comm | 0.099286 | 0.099286 | 0.099286 | 0.0 | 5.79 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.03 Other | | 0.16 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831049 -1999.3895 -1999.3895 -2423.3412 1611.3723 -1944.3792 -6937.0166 -1999.3895 0 831100 -1999.3986 -1999.3986 -1088.9298 -1301.7831 -721.04992 -1243.9565 -1999.3986 0 831200 -1999.399 -1999.399 -40.891808 -13.5769 -67.143336 -41.955189 -1999.399 0 831300 -1999.399 -1999.399 -2.1623858 1.0887818 -6.4796651 -1.096274 -1999.399 0 831400 -1999.399 -1999.399 0.092273898 0.59912664 0.59703523 -0.91934018 -1999.399 0 831500 -1999.399 -1999.399 0.88225337 -0.2245313 2.1032366 0.76805477 -1999.399 0 831600 -1999.399 -1999.399 0.08378038 -0.082149522 0.039066842 0.29442382 -1999.399 0 831700 -1999.399 -1999.399 0.011566937 -0.016956848 0.011153022 0.040504639 -1999.399 0 831800 -1999.399 -1999.399 0.00024877023 0.0036080775 0.0030905211 -0.0059522879 -1999.399 0 831893 -1999.399 -1999.399 -1.3389901e-06 1.1411393e-07 -2.0155553e-06 -2.1155291e-06 -1999.399 0 Loop time of 2.76237 on 1 procs for 844 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 = -1999.38946961 -1999.39895559 -1999.39895559 Force two-norm initial, final = 5.57417 3.44564e-09 Force max component initial, final = 4.99106 1.52211e-09 Final line search alpha, max atom move = 1 1.52211e-09 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1026 | 2.1026 | 2.1026 | 0.0 | 76.11 Neigh | 0.28628 | 0.28628 | 0.28628 | 0.0 | 10.36 Comm | 0.11223 | 0.11223 | 0.11223 | 0.0 | 4.06 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.03 Other | | 0.2602 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 139 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 : 831893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831893 -1999.8986 -1999.8986 -3552.3554 2136.6164 -2866.0426 -9927.64 -1999.8986 0 831900 -1999.9122 -1999.9122 -673.34629 -1154.4195 -407.01193 -458.60746 -1999.9122 0 832000 -1999.9183 -1999.9183 19.340523 149.00489 -38.859006 -52.124319 -1999.9183 0 832100 -1999.9184 -1999.9184 3.4342377 5.7352018 2.167754 2.3997574 -1999.9184 0 832200 -1999.9184 -1999.9184 -8.4796784 -20.140167 -17.347851 12.048982 -1999.9184 0 832300 -1999.9184 -1999.9184 0.42812701 0.83302866 0.62353446 -0.1721821 -1999.9184 0 832400 -1999.9184 -1999.9184 -0.033733926 -0.0030945843 -0.10997527 0.01186808 -1999.9184 0 832433 -1999.9184 -1999.9184 0.0021118805 -0.0003689104 -0.012117525 0.018822077 -1999.9184 0 Loop time of 1.96696 on 1 procs for 540 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.89858647 -1999.91835371 -1999.91835371 Force two-norm initial, final = 7.96839 2.87272e-05 Force max component initial, final = 7.14185 1.35408e-05 Final line search alpha, max atom move = 1 1.35408e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4004 | 1.4004 | 1.4004 | 0.0 | 71.20 Neigh | 0.34803 | 0.34803 | 0.34803 | 0.0 | 17.69 Comm | 0.054878 | 0.054878 | 0.054878 | 0.0 | 2.79 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.03 Other | | 0.1629 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 150 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832433 -2000.5446 -2000.5446 -4495.9193 2778.7357 -3808.9024 -12457.591 -2000.5446 0 832500 -2000.5756 -2000.5756 80.779804 36.538877 -14.926697 220.72723 -2000.5756 0 832600 -2000.5761 -2000.5761 9.144834 -19.821743 -9.691409 56.947654 -2000.5761 0 832700 -2000.5761 -2000.5761 2.1212744 7.7421568 -4.2325975 2.854264 -2000.5761 0 832800 -2000.5761 -2000.5761 -1.3961548 0.071220426 -2.9585983 -1.3010867 -2000.5761 0 832900 -2000.5761 -2000.5761 -2.9591521 -1.6572452 -1.1988826 -6.0213286 -2000.5761 0 833000 -2000.5761 -2000.5761 -0.38966568 0.92761868 -0.92945017 -1.1671656 -2000.5761 0 833100 -2000.5761 -2000.5761 -0.15601083 0.3086205 -0.51179196 -0.26486103 -2000.5761 0 833200 -2000.5761 -2000.5761 -0.39654121 -0.40251967 -0.35284629 -0.43425765 -2000.5761 0 833300 -2000.5761 -2000.5761 -0.00052233429 0.0028765436 -0.0061434861 0.0016999396 -2000.5761 0 833400 -2000.5761 -2000.5761 1.903873e-05 1.9314975e-05 -4.360366e-05 8.1404876e-05 -2000.5761 0 833455 -2000.5761 -2000.5761 1.3532644e-07 5.4734329e-07 -1.0938517e-06 9.5248771e-07 -2000.5761 0 Loop time of 3.3782 on 1 procs for 1022 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 = -2000.54463165 -2000.5761246 -2000.5761246 Force two-norm initial, final = 10.0509 4.08665e-09 Force max component initial, final = 8.96018 9.08017e-10 Final line search alpha, max atom move = 1 9.08017e-10 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6377 | 2.6377 | 2.6377 | 0.0 | 78.08 Neigh | 0.3394 | 0.3394 | 0.3394 | 0.0 | 10.05 Comm | 0.064791 | 0.064791 | 0.064791 | 0.0 | 1.92 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.03 Other | | 0.335 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 172 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833455 -2001.2894 -2001.2894 -5024.8521 3531.8195 -4646.3853 -13959.991 -2001.2894 0 833500 -2001.3292 -2001.3292 214.61403 1199.8322 -855.09916 299.10905 -2001.3292 0 833600 -2001.3305 -2001.3305 -156.37025 107.49676 -244.96741 -331.6401 -2001.3305 0 833700 -2001.3305 -2001.3305 3.7574232 -7.2681091 8.2624069 10.277972 -2001.3305 0 833800 -2001.3305 -2001.3305 0.48656588 1.4436779 -2.9419208 2.9579405 -2001.3305 0 833900 -2001.3305 -2001.3305 -0.30399315 -0.67549966 0.28117568 -0.51765547 -2001.3305 0 834000 -2001.3305 -2001.3305 -0.52337551 -0.16545175 -0.35158005 -1.0530947 -2001.3305 0 834100 -2001.3305 -2001.3305 -0.083278173 -0.038857692 -0.15442827 -0.056548552 -2001.3305 0 834200 -2001.3305 -2001.3305 -4.0594782e-05 -0.0061214943 -0.0054431726 0.011442883 -2001.3305 0 834300 -2001.3305 -2001.3305 1.1067098e-06 -4.7639366e-05 -2.614847e-05 7.7107965e-05 -2001.3305 0 834400 -2001.3305 -2001.3305 9.7009526e-08 1.5583022e-07 2.4716715e-07 -1.1196878e-07 -2001.3305 0 834492 -2001.3305 -2001.3305 -4.8775627e-08 -4.2343373e-08 -8.9754211e-08 -1.4229296e-08 -2001.3305 0 Loop time of 3.44712 on 1 procs for 1037 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 = -2001.2894494 -2001.33054297 -2001.33054297 Force two-norm initial, final = 11.4151 8.50405e-11 Force max component initial, final = 10.0384 6.45283e-11 Final line search alpha, max atom move = 1 6.45283e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6109 | 2.6109 | 2.6109 | 0.0 | 75.74 Neigh | 0.34429 | 0.34429 | 0.34429 | 0.0 | 9.99 Comm | 0.18119 | 0.18119 | 0.18119 | 0.0 | 5.26 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.03 Other | | 0.3093 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 156 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834492 -2002.0639 -2002.0639 -5088.183 4349.8339 -5408.3607 -14206.022 -2002.0639 0 834500 -2002.0938 -2002.0938 1088.814 2312.4268 3426.5479 -2472.5327 -2002.0938 0 834600 -2002.1072 -2002.1072 -318.12406 -607.33116 -7.8094513 -339.23157 -2002.1072 0 834700 -2002.1073 -2002.1073 -26.179663 -2.5412191 -3.1676448 -72.830125 -2002.1073 0 834800 -2002.1073 -2002.1073 -1.7168959 -2.6351759 -1.2293935 -1.2861182 -2002.1073 0 834900 -2002.1073 -2002.1073 -0.50176078 -0.25938642 0.81472058 -2.0606165 -2002.1073 0 835000 -2002.1073 -2002.1073 -0.021047648 -0.028015938 -0.054875744 0.01974874 -2002.1073 0 835100 -2002.1073 -2002.1073 -0.018574469 -0.02039739 0.00010599072 -0.035432009 -2002.1073 0 835200 -2002.1073 -2002.1073 3.4213372e-05 0.00090004271 0.00069917589 -0.0014965785 -2002.1073 0 835300 -2002.1073 -2002.1073 -6.3442274e-08 -4.8043357e-07 -1.8231692e-07 4.7242367e-07 -2002.1073 0 835366 -2002.1073 -2002.1073 7.1405213e-08 1.4710257e-07 2.0612871e-08 4.6500203e-08 -2002.1073 0 Loop time of 2.54612 on 1 procs for 874 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 = -2002.06394036 -2002.1072577 -2002.1072577 Force two-norm initial, final = 11.905 1.2604e-10 Force max component initial, final = 10.2126 1.05705e-10 Final line search alpha, max atom move = 1 1.05705e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8756 | 1.8756 | 1.8756 | 0.0 | 73.67 Neigh | 0.32245 | 0.32245 | 0.32245 | 0.0 | 12.66 Comm | 0.098222 | 0.098222 | 0.098222 | 0.0 | 3.86 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.04 Other | | 0.2486 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 143 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835366 -2002.7521 -2002.7521 -4418.9585 5125.0258 -5985.2668 -12396.634 -2002.7521 0 835400 -2002.7837 -2002.7837 -489.61941 -1295.1658 -131.60511 -42.087313 -2002.7837 0 835500 -2002.7854 -2002.7854 30.493305 111.89209 22.369801 -42.781979 -2002.7854 0 835600 -2002.7855 -2002.7855 4.6536679 11.614005 -1.1277103 3.4747088 -2002.7855 0 835700 -2002.7855 -2002.7855 5.0365529 0.65455953 3.3726523 11.082447 -2002.7855 0 835800 -2002.7855 -2002.7855 0.02443964 0.14630419 -0.058163823 -0.014821444 -2002.7855 0 835900 -2002.7855 -2002.7855 0.014763496 0.077129768 -0.073747845 0.040908563 -2002.7855 0 836000 -2002.7855 -2002.7855 0.0017424536 0.0043166039 0.0032200289 -0.0023092719 -2002.7855 0 836100 -2002.7855 -2002.7855 -2.82667e-05 0.00036504058 -0.00054393094 9.4090257e-05 -2002.7855 0 836185 -2002.7855 -2002.7855 1.486077e-06 1.3994869e-06 1.4368766e-06 1.6218675e-06 -2002.7855 0 Loop time of 1.81686 on 1 procs for 819 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.75211057 -2002.78546002 -2002.78546002 Force two-norm initial, final = 11.0068 2.77754e-09 Force max component initial, final = 8.90949 1.16571e-09 Final line search alpha, max atom move = 1 1.16571e-09 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3049 | 1.3049 | 1.3049 | 0.0 | 71.82 Neigh | 0.26115 | 0.26115 | 0.26115 | 0.0 | 14.37 Comm | 0.060133 | 0.060133 | 0.060133 | 0.0 | 3.31 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.05 Other | | 0.1895 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 170 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836185 -2003.1858 -2003.1858 -2695.6825 5815.3479 -6196.4809 -7705.9144 -2003.1858 0 836200 -2003.1974 -2003.1974 339.01763 -770.26619 -712.31063 2499.6297 -2003.1974 0 836300 -2003.1993 -2003.1993 119.75173 238.01339 136.77811 -15.536306 -2003.1993 0 836400 -2003.1993 -2003.1993 -2.6151187 -2.1638265 -3.1032861 -2.5782434 -2003.1993 0 836500 -2003.1993 -2003.1993 -1.4010987 -1.1022011 -1.9049076 -1.1961874 -2003.1993 0 836600 -2003.1993 -2003.1993 -0.15532452 0.19108319 -0.24316053 -0.41389623 -2003.1993 0 836700 -2003.1993 -2003.1993 0.19702378 0.19305148 0.2414222 0.15659767 -2003.1993 0 836800 -2003.1993 -2003.1993 -0.0015144366 -0.0056878053 -0.009825758 0.010970254 -2003.1993 0 836900 -2003.1993 -2003.1993 -0.0003724388 -0.00032556316 -0.00044024944 -0.0003515038 -2003.1993 0 836959 -2003.1993 -2003.1993 -1.0029441e-06 1.7327887e-06 8.0898753e-08 -4.8225199e-06 -2003.1993 0 Loop time of 1.88161 on 1 procs for 774 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 = -2003.18583437 -2003.19931034 -2003.19931034 Force two-norm initial, final = 8.47047 3.72783e-09 Force max component initial, final = 5.53705 3.46536e-09 Final line search alpha, max atom move = 1 3.46536e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3589 | 1.3589 | 1.3589 | 0.0 | 72.22 Neigh | 0.23911 | 0.23911 | 0.23911 | 0.0 | 12.71 Comm | 0.1056 | 0.1056 | 0.1056 | 0.0 | 5.61 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.05 Other | | 0.1769 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 138 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836959 -2003.1748 -2003.1748 222.64725 6283.91 -5908.4741 292.50579 -2003.1748 0 837000 -2003.1757 -2003.1757 4.1756137 -1.3664854 12.592342 1.3009844 -2003.1757 0 837100 -2003.1757 -2003.1757 1.7079915 1.7926006 1.8264306 1.5049433 -2003.1757 0 837200 -2003.1757 -2003.1757 -0.56379568 -0.51209689 -0.32164796 -0.85764218 -2003.1757 0 837300 -2003.1757 -2003.1757 0.040310091 -0.09328697 -0.011874945 0.22609219 -2003.1757 0 837380 -2003.1757 -2003.1757 -0.016290557 -0.043959349 0.0060276601 -0.010939982 -2003.1757 0 Loop time of 0.894475 on 1 procs for 421 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 = -2003.17478124 -2003.17571874 -2003.17571874 Force two-norm initial, final = 6.20093 3.3987e-05 Force max component initial, final = 4.51469 3.15763e-05 Final line search alpha, max atom move = 1 3.15763e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69239 | 0.69239 | 0.69239 | 0.0 | 77.41 Neigh | 0.025912 | 0.025912 | 0.025912 | 0.0 | 2.90 Comm | 0.05661 | 0.05661 | 0.05661 | 0.0 | 6.33 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.05 Other | | 0.119 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 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 : 837380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837380 -2002.5901 -2002.5901 4123.0564 6272.493 -5013.8214 11110.498 -2002.5901 0 837400 -2002.6113 -2002.6113 -111.80699 -1706.1324 860.64448 510.06693 -2002.6113 0 837500 -2002.6139 -2002.6139 -25.162077 -142.66764 -70.902563 138.08398 -2002.6139 0 837600 -2002.6141 -2002.6141 11.855418 28.855711 4.9334457 1.7770964 -2002.6141 0 837700 -2002.6141 -2002.6141 -5.0139436 -5.0820706 -4.0435158 -5.9162443 -2002.6141 0 837800 -2002.6141 -2002.6141 -0.83662999 -4.41272 -2.6076433 4.5104734 -2002.6141 0 837900 -2002.6141 -2002.6141 0.0071658499 0.010078583 -0.012921619 0.024340586 -2002.6141 0 838000 -2002.6141 -2002.6141 -0.00019610765 -0.0003752489 -0.0001164584 -9.661565e-05 -2002.6141 0 838100 -2002.6141 -2002.6141 3.3345561e-05 3.395622e-05 2.244055e-05 4.3639912e-05 -2002.6141 0 838200 -2002.6141 -2002.6141 -4.6487295e-07 -5.2085528e-07 -5.8136163e-07 -2.9240193e-07 -2002.6141 0 838259 -2002.6141 -2002.6141 3.9199692e-08 1.9301055e-07 9.3896347e-09 -8.4801112e-08 -2002.6141 0 Loop time of 2.68579 on 1 procs for 879 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 = -2002.59010099 -2002.61407126 -2002.61407126 Force two-norm initial, final = 10.2313 1.54447e-10 Force max component initial, final = 7.98244 1.38678e-10 Final line search alpha, max atom move = 1 1.38678e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9555 | 1.9555 | 1.9555 | 0.0 | 72.81 Neigh | 0.25209 | 0.25209 | 0.25209 | 0.0 | 9.39 Comm | 0.17482 | 0.17482 | 0.17482 | 0.0 | 6.51 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.04 Other | | 0.3021 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 174 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838259 -2001.4648 -2001.4648 7863.6955 5500.141 -3769.8567 21860.802 -2001.4648 0 838300 -2001.5487 -2001.5487 -270.70917 -306.49279 -382.90667 -122.72805 -2001.5487 0 838400 -2001.552 -2001.552 40.142957 7.7489956 66.911881 45.767993 -2001.552 0 838500 -2001.5521 -2001.5521 -20.484458 -7.9772841 -72.226671 18.750581 -2001.5521 0 838600 -2001.5521 -2001.5521 -18.59737 49.894998 -57.466095 -48.221014 -2001.5521 0 838700 -2001.5521 -2001.5521 0.10565358 0.83432814 0.0038950336 -0.52126244 -2001.5521 0 838800 -2001.5521 -2001.5521 0.0038152653 -0.021326788 -0.012544472 0.045317056 -2001.5521 0 838900 -2001.5521 -2001.5521 0.00021415324 0.0016674559 -0.0011582412 0.00013324503 -2001.5521 0 839000 -2001.5521 -2001.5521 -1.9625133e-06 8.1800405e-05 8.4897856e-05 -0.0001725858 -2001.5521 0 839100 -2001.5521 -2001.5521 4.5470748e-07 1.2017148e-06 -1.8276774e-07 3.4517537e-07 -2001.5521 0 839138 -2001.5521 -2001.5521 -7.4050548e-09 -9.4901994e-09 -5.7357078e-09 -6.9892571e-09 -2001.5521 0 Loop time of 3.06937 on 1 procs for 879 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 = -2001.46475237 -2001.552112 -2001.552112 Force two-norm initial, final = 17.3272 2.77469e-11 Force max component initial, final = 15.709 6.82183e-12 Final line search alpha, max atom move = 1 6.82183e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1003 | 2.1003 | 2.1003 | 0.0 | 68.43 Neigh | 0.54026 | 0.54026 | 0.54026 | 0.0 | 17.60 Comm | 0.12069 | 0.12069 | 0.12069 | 0.0 | 3.93 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.03 Other | | 0.3069 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 253 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839138 -1999.9854 -1999.9854 10770.206 4203.6257 -2441.2068 30548.199 -1999.9854 0 839200 -2000.1437 -2000.1437 350.28287 1195.1908 566.1738 -710.51597 -2000.1437 0 839300 -2000.1462 -2000.1462 -156.49092 95.811101 -299.77019 -265.51367 -2000.1462 0 839400 -2000.1464 -2000.1464 11.659935 3.9289791 4.3114255 26.739401 -2000.1464 0 839500 -2000.1464 -2000.1464 9.4998298 -3.325475 17.160042 14.664922 -2000.1464 0 839600 -2000.1464 -2000.1464 -1.6458487 6.6799745 -13.925949 2.3084287 -2000.1464 0 839700 -2000.1464 -2000.1464 0.39571519 -0.50290731 1.0921218 0.59793111 -2000.1464 0 839800 -2000.1464 -2000.1464 -0.14712153 -0.016557707 -0.6398517 0.21504481 -2000.1464 0 839900 -2000.1464 -2000.1464 -0.00042486098 -0.0052104845 9.5897377e-05 0.0038400042 -2000.1464 0 840000 -2000.1464 -2000.1464 -4.0952147e-05 -3.2531711e-05 -5.5786389e-05 -3.4538341e-05 -2000.1464 0 840100 -2000.1464 -2000.1464 -5.8432829e-07 -3.5639581e-07 -3.1720811e-07 -1.0793809e-06 -2000.1464 0 840175 -2000.1464 -2000.1464 4.2948689e-08 3.601239e-08 8.728469e-08 5.5489857e-09 -2000.1464 0 Loop time of 3.74209 on 1 procs for 1037 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 = -1999.98535395 -2000.1464413 -2000.1464413 Force two-norm initial, final = 23.5092 9.07967e-11 Force max component initial, final = 21.9594 6.27774e-11 Final line search alpha, max atom move = 1 6.27774e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9438 | 2.9438 | 2.9438 | 0.0 | 78.67 Neigh | 0.33773 | 0.33773 | 0.33773 | 0.0 | 9.03 Comm | 0.13232 | 0.13232 | 0.13232 | 0.0 | 3.54 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.03 Other | | 0.3267 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 210 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840175 -1998.3809 -1998.3809 12208.371 2569.572 -1384.2413 35439.782 -1998.3809 0 840200 -1998.5691 -1998.5691 -2183.4902 -2393.2781 -1883.8413 -2273.3513 -1998.5691 0 840300 -1998.5871 -1998.5871 -61.240643 132.57928 -326.709 10.407785 -1998.5871 0 840400 -1998.5873 -1998.5873 -24.193554 5.192223 -122.22782 44.454935 -1998.5873 0 840500 -1998.5873 -1998.5873 -3.5701629 -0.5902769 -4.709085 -5.4111267 -1998.5873 0 840600 -1998.5873 -1998.5873 0.71437902 -1.9105505 1.5612833 2.4924043 -1998.5873 0 840700 -1998.5873 -1998.5873 1.102943 1.3106107 -0.22286941 2.2210878 -1998.5873 0 840800 -1998.5873 -1998.5873 0.24894026 0.67753369 0.13441404 -0.065126936 -1998.5873 0 840900 -1998.5873 -1998.5873 0.0042757089 0.0070438661 -0.012269583 0.018052844 -1998.5873 0 841000 -1998.5873 -1998.5873 -8.3910601e-05 5.2286344e-07 -0.00024720042 -5.0542512e-06 -1998.5873 0 841001 -1998.5873 -1998.5873 4.5446821e-05 -0.00045723606 0.00074695872 -0.0001533822 -1998.5873 0 Loop time of 3.53887 on 1 procs for 826 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 = -1998.38086981 -1998.58732731 -1998.58732731 Force two-norm initial, final = 27.023 7.08323e-07 Force max component initial, final = 25.4882 5.37505e-07 Final line search alpha, max atom move = 1 5.37505e-07 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3805 | 2.3805 | 2.3805 | 0.0 | 67.27 Neigh | 0.50142 | 0.50142 | 0.50142 | 0.0 | 14.17 Comm | 0.16078 | 0.16078 | 0.16078 | 0.0 | 4.54 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.03 Other | | 0.4949 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 224 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841001 -1996.8113 -1996.8113 12368.507 987.53246 -625.5829 36743.572 -1996.8113 0 841100 -1997.0264 -1997.0264 -655.327 -999.24115 -682.57129 -284.16856 -1997.0264 0 841200 -1997.0268 -1997.0268 -28.107784 -14.474995 -20.34781 -49.500546 -1997.0268 0 841300 -1997.0268 -1997.0268 24.216026 53.652822 -12.012564 31.007819 -1997.0268 0 841400 -1997.0268 -1997.0268 5.7860709 74.682125 -76.061578 18.737665 -1997.0268 0 841500 -1997.0268 -1997.0268 -1.5888975 -1.6573411 0.90513957 -4.0144909 -1997.0268 0 841600 -1997.0268 -1997.0268 -0.79537801 -0.68374254 0.20688301 -1.9092745 -1997.0268 0 841631 -1997.0268 -1997.0268 0.65051656 0.78436213 0.4629917 0.70419584 -1997.0268 0 Loop time of 1.98019 on 1 procs for 630 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.81131238 -1997.02681169 -1997.02681169 Force two-norm initial, final = 27.9143 0.000872475 Force max component initial, final = 26.4408 0.000564834 Final line search alpha, max atom move = 1 0.000564834 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2549 | 1.2549 | 1.2549 | 0.0 | 63.38 Neigh | 0.45586 | 0.45586 | 0.45586 | 0.0 | 23.02 Comm | 0.10188 | 0.10188 | 0.10188 | 0.0 | 5.15 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.04 Other | | 0.1666 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 212 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841631 -1995.3664 -1995.3664 11712.519 -82.145174 -196.07606 35415.778 -1995.3664 0 841700 -1995.5608 -1995.5608 792.69447 633.84928 508.44247 1235.7917 -1995.5608 0 841800 -1995.5642 -1995.5642 30.504674 -98.932648 13.216654 177.23002 -1995.5642 0 841900 -1995.5643 -1995.5643 -9.0111723 -21.3511 -7.3799933 1.6975768 -1995.5643 0 842000 -1995.5643 -1995.5643 0.84992336 -0.68606738 2.9692815 0.26655599 -1995.5643 0 842100 -1995.5643 -1995.5643 0.0077675117 -0.042536867 0.16139634 -0.095556942 -1995.5643 0 842200 -1995.5643 -1995.5643 0.0099156772 -0.0022749854 0.0049628773 0.02705914 -1995.5643 0 842300 -1995.5643 -1995.5643 0.0027799036 0.0051253956 0.0040912373 -0.00087692222 -1995.5643 0 842400 -1995.5643 -1995.5643 -2.3950561e-08 -2.0883491e-08 -8.5918654e-08 3.4950461e-08 -1995.5643 0 842487 -1995.5643 -1995.5643 -2.6995995e-08 -4.6950694e-08 -6.1349021e-08 2.731173e-08 -1995.5643 0 Loop time of 2.06057 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 = -1995.36636526 -1995.56427045 -1995.56427045 Force two-norm initial, final = 26.8676 8.75819e-11 Force max component initial, final = 25.5005 4.41967e-11 Final line search alpha, max atom move = 1 4.41967e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4608 | 1.4608 | 1.4608 | 0.0 | 70.89 Neigh | 0.33846 | 0.33846 | 0.33846 | 0.0 | 16.43 Comm | 0.10591 | 0.10591 | 0.10591 | 0.0 | 5.14 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.06 Other | | 0.1539 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 205 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842487 -1994.083 -1994.083 10604.845 -820.68432 31.49927 32603.72 -1994.083 0 842500 -1994.2189 -1994.2189 -2573.4938 -7562.4414 -5609.9647 5451.9247 -1994.2189 0 842600 -1994.2483 -1994.2483 -599.41645 -1027.153 -501.47206 -269.62424 -1994.2483 0 842700 -1994.2487 -1994.2487 60.097191 118.58413 171.67537 -109.96793 -1994.2487 0 842800 -1994.2488 -1994.2488 -25.600115 15.398376 -15.41503 -76.78369 -1994.2488 0 842900 -1994.2488 -1994.2488 1.8079912 2.2381701 1.8758069 1.3099965 -1994.2488 0 843000 -1994.2488 -1994.2488 2.3064489 0.91749486 4.4232275 1.5786245 -1994.2488 0 843032 -1994.2488 -1994.2488 -0.24122601 -1.0565916 0.21402763 0.1188859 -1994.2488 0 Loop time of 1.89661 on 1 procs for 545 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 = -1994.08304933 -1994.24882344 -1994.24882344 Force two-norm initial, final = 24.7127 0.000784812 Force max component initial, final = 23.4897 0.000761726 Final line search alpha, max atom move = 1 0.000761726 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1972 | 1.1972 | 1.1972 | 0.0 | 63.12 Neigh | 0.47912 | 0.47912 | 0.47912 | 0.0 | 25.26 Comm | 0.058812 | 0.058812 | 0.058812 | 0.0 | 3.10 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.03 Other | | 0.1608 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 241 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843032 -1994.0448 -1994.0448 1508.0164 374.90637 -484.8592 4634.0019 -1994.0448 0 843100 -1994.0483 -1994.0483 0.73296384 -11.286453 30.576207 -17.090862 -1994.0483 0 843200 -1994.0485 -1994.0485 31.155408 66.171645 30.756747 -3.4621664 -1994.0485 0 843300 -1994.0485 -1994.0485 0.19853822 -6.8387377 9.933442 -2.4990897 -1994.0485 0 843400 -1994.0485 -1994.0485 -2.9078324 -4.4761649 1.1669334 -5.4142658 -1994.0485 0 843500 -1994.0485 -1994.0485 -0.6247418 0.33706024 -2.0767234 -0.13456226 -1994.0485 0 843600 -1994.0485 -1994.0485 -0.023703621 0.10563252 -0.08228101 -0.094462371 -1994.0485 0 843700 -1994.0485 -1994.0485 -0.0075877326 -0.0068457725 0.02530307 -0.041220495 -1994.0485 0 843800 -1994.0485 -1994.0485 -0.00014914656 -0.0017969898 0.00154972 -0.00020016983 -1994.0485 0 843900 -1994.0485 -1994.0485 -2.0761383e-06 1.9804268e-06 -1.0031402e-05 1.8225604e-06 -1994.0485 0 843923 -1994.0485 -1994.0485 -2.4890353e-07 -4.1439623e-07 -2.8438464e-07 -4.7929717e-08 -1994.0485 0 Loop time of 2.11831 on 1 procs for 891 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 = -1994.0447501 -1994.04850315 -1994.04850315 Force two-norm initial, final = 3.53669 3.7843e-10 Force max component initial, final = 3.34048 2.98748e-10 Final line search alpha, max atom move = 1 2.98748e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6784 | 1.6784 | 1.6784 | 0.0 | 79.23 Neigh | 0.15154 | 0.15154 | 0.15154 | 0.0 | 7.15 Comm | 0.089076 | 0.089076 | 0.089076 | 0.0 | 4.21 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.05 Other | | 0.1981 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843923 -1992.7726 -1992.7726 9394.6164 -1023.472 69.40679 29137.914 -1992.7726 0 844000 -1992.9003 -1992.9003 -264.33047 -208.75058 90.123251 -674.36406 -1992.9003 0 844100 -1992.9041 -1992.9041 -25.939267 -104.21806 -193.05477 219.45503 -1992.9041 0 844200 -1992.9041 -1992.9041 43.087084 105.67117 36.16831 -12.578233 -1992.9041 0 844300 -1992.9041 -1992.9041 -2.7533331 1.8227487 -4.2776245 -5.8051234 -1992.9041 0 844400 -1992.9041 -1992.9041 0.040154462 0.42010791 -0.41796808 0.11832356 -1992.9041 0 844500 -1992.9041 -1992.9041 -0.39364298 -0.22937834 -0.52024987 -0.43130075 -1992.9041 0 844600 -1992.9041 -1992.9041 -0.028720269 -0.12406018 -0.40353931 0.44143868 -1992.9041 0 844700 -1992.9041 -1992.9041 -0.2115415 -0.62023924 0.1495624 -0.16394768 -1992.9041 0 844800 -1992.9041 -1992.9041 -0.014649714 -0.069129209 0.028744795 -0.0035647274 -1992.9041 0 844900 -1992.9041 -1992.9041 -0.0042854745 -0.016900564 0.0023974893 0.0016466515 -1992.9041 0 845000 -1992.9041 -1992.9041 -0.00091022881 -0.00089972047 -0.00088171957 -0.00094924639 -1992.9041 0 845029 -1992.9041 -1992.9041 7.9407662e-06 -3.6934206e-05 0.00010082681 -4.007031e-05 -1992.9041 0 Loop time of 2.57763 on 1 procs for 1106 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.77260805 -1992.9041172 -1992.9041172 Force two-norm initial, final = 22.0637 1.69383e-07 Force max component initial, final = 21.0063 7.27221e-08 Final line search alpha, max atom move = 1 7.27221e-08 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9506 | 1.9506 | 1.9506 | 0.0 | 75.67 Neigh | 0.24503 | 0.24503 | 0.24503 | 0.0 | 9.51 Comm | 0.11644 | 0.11644 | 0.11644 | 0.0 | 4.52 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.01 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.04 Other | | 0.2641 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 182 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845029 -1991.8379 -1991.8379 7876.7769 -1383.901 153.67182 24860.56 -1991.8379 0 845100 -1991.9335 -1991.9335 0.88045229 600.71376 -657.4542 59.381794 -1991.9335 0 845200 -1991.9348 -1991.9348 139.8116 79.278962 236.1216 104.03423 -1991.9348 0 845300 -1991.9348 -1991.9348 -47.042016 -60.498158 42.343536 -122.97143 -1991.9348 0 845400 -1991.9348 -1991.9348 -7.6639662 -13.808439 -6.3693196 -2.8141398 -1991.9348 0 845500 -1991.9348 -1991.9348 0.55490482 0.066628254 0.40525881 1.1928274 -1991.9348 0 845600 -1991.9348 -1991.9348 -0.0068719441 0.2803206 0.59263793 -0.89357436 -1991.9348 0 845700 -1991.9348 -1991.9348 1.0673905 0.29572994 1.2881637 1.6182779 -1991.9348 0 845800 -1991.9348 -1991.9348 0.037800369 -0.38410975 0.29385174 0.20365911 -1991.9348 0 845900 -1991.9348 -1991.9348 0.00023648949 -0.00011401915 -0.00044187649 0.0012653641 -1991.9348 0 846000 -1991.9348 -1991.9348 0.00010254705 6.8024169e-05 -0.00013691344 0.00037653043 -1991.9348 0 846100 -1991.9348 -1991.9348 -6.4793111e-07 9.5501375e-06 9.2724834e-06 -2.0766414e-05 -1991.9348 0 846200 -1991.9348 -1991.9348 -5.0005755e-07 -8.3113834e-07 3.7706424e-09 -6.7280495e-07 -1991.9348 0 846248 -1991.9348 -1991.9348 1.33113e-08 -5.7970515e-08 -1.0993556e-08 1.0889797e-07 -1991.9348 0 Loop time of 3.63895 on 1 procs for 1219 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.83789162 -1991.93482227 -1991.93482227 Force two-norm initial, final = 18.8348 1.06955e-10 Force max component initial, final = 17.9319 7.85476e-11 Final line search alpha, max atom move = 1 7.85476e-11 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6968 | 2.6968 | 2.6968 | 0.0 | 74.11 Neigh | 0.43493 | 0.43493 | 0.43493 | 0.0 | 11.95 Comm | 0.16929 | 0.16929 | 0.16929 | 0.0 | 4.65 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.01 Modify | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 0.04 Other | | 0.3363 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 230 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846248 -1991.0669 -1991.0669 6396.7559 -1499.3695 74.724155 20614.913 -1991.0669 0 846300 -1991.1318 -1991.1318 -310.43359 -1057.6534 421.78419 -295.4316 -1991.1318 0 846400 -1991.1345 -1991.1345 -5.4235868 -22.050591 12.915976 -7.1361452 -1991.1345 0 846500 -1991.1345 -1991.1345 -6.9238311 -12.084036 -6.6046729 -2.0827848 -1991.1345 0 846600 -1991.1345 -1991.1345 -0.33697931 -1.5451315 3.0030033 -2.4688097 -1991.1345 0 846700 -1991.1345 -1991.1345 -0.85592171 -0.76638714 -1.7829194 -0.018458531 -1991.1345 0 846800 -1991.1345 -1991.1345 0.0072957193 -0.14414804 -0.61793451 0.78396971 -1991.1345 0 846900 -1991.1345 -1991.1345 -0.00024358644 -5.2617752e-05 0.0020826463 -0.0027607879 -1991.1345 0 847000 -1991.1345 -1991.1345 6.596094e-06 0.00018770663 -0.00020506485 3.7146503e-05 -1991.1345 0 847094 -1991.1345 -1991.1345 -2.5136874e-07 -2.127856e-07 1.5143675e-08 -5.5646429e-07 -1991.1345 0 Loop time of 1.94934 on 1 procs for 846 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 = -1991.06693783 -1991.13453239 -1991.13453239 Force two-norm initial, final = 15.628 4.44647e-10 Force max component initial, final = 14.8762 4.01557e-10 Final line search alpha, max atom move = 1 4.01557e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4921 | 1.4921 | 1.4921 | 0.0 | 76.54 Neigh | 0.19754 | 0.19754 | 0.19754 | 0.0 | 10.13 Comm | 0.069417 | 0.069417 | 0.069417 | 0.0 | 3.56 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.05 Other | | 0.1892 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 176 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847094 -1990.4516 -1990.4516 5090.9682 -1335.6717 92.184451 16516.392 -1990.4516 0 847100 -1990.4805 -1990.4805 -535.92252 -446.64082 383.89966 -1545.0264 -1990.4805 0 847200 -1990.4952 -1990.4952 -689.17178 -59.211464 -403.53408 -1604.7698 -1990.4952 0 847300 -1990.4955 -1990.4955 1.5619604 4.3271431 2.4373346 -2.0785966 -1990.4955 0 847400 -1990.4955 -1990.4955 -7.8807696 -10.677266 -3.9168268 -9.0482155 -1990.4955 0 847500 -1990.4955 -1990.4955 0.53419538 -1.0259863 0.74712555 1.8814469 -1990.4955 0 847600 -1990.4955 -1990.4955 0.23502713 0.031356214 0.39152849 0.28219668 -1990.4955 0 847700 -1990.4955 -1990.4955 0.10031209 -0.053355506 0.1789591 0.17533267 -1990.4955 0 847800 -1990.4955 -1990.4955 0.033501537 0.036847738 0.03488898 0.028767894 -1990.4955 0 847843 -1990.4955 -1990.4955 -0.028004415 -0.029218976 -0.03643162 -0.018362648 -1990.4955 0 Loop time of 2.07646 on 1 procs for 749 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 = -1990.45157608 -1990.49552043 -1990.49552043 Force two-norm initial, final = 12.5231 3.63752e-05 Force max component initial, final = 11.9231 2.63072e-05 Final line search alpha, max atom move = 1 2.63072e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5187 | 1.5187 | 1.5187 | 0.0 | 73.14 Neigh | 0.2703 | 0.2703 | 0.2703 | 0.0 | 13.02 Comm | 0.082322 | 0.082322 | 0.082322 | 0.0 | 3.96 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.04 Other | | 0.2041 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 170 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847843 -1989.984 -1989.984 3786.5067 -1217.2684 106.08434 12470.704 -1989.984 0 847900 -1990.009 -1990.009 622.92942 448.77074 819.82322 600.19429 -1990.009 0 848000 -1990.0096 -1990.0096 -11.833854 -13.994841 -4.241934 -17.264787 -1990.0096 0 848100 -1990.0096 -1990.0096 -3.5974245 -4.3576496 -4.3067947 -2.1278291 -1990.0096 0 848200 -1990.0096 -1990.0096 -1.5170627 -1.6384578 -1.0682956 -1.8444346 -1990.0096 0 848300 -1990.0096 -1990.0096 -0.88704853 1.9664064 -1.4253768 -3.2021752 -1990.0096 0 848400 -1990.0096 -1990.0096 0.53271465 0.22800006 0.41313043 0.95701346 -1990.0096 0 848500 -1990.0096 -1990.0096 0.90784066 1.3429524 0.27326017 1.1073095 -1990.0096 0 848600 -1990.0096 -1990.0096 -0.048379654 0.01621747 -0.14161998 -0.019736447 -1990.0096 0 848700 -1990.0096 -1990.0096 0.0024965524 0.0074421601 -0.0017442373 0.0017917344 -1990.0096 0 848800 -1990.0096 -1990.0096 -0.006358614 -0.0071243833 -0.0071274213 -0.0048240373 -1990.0096 0 848900 -1990.0096 -1990.0096 -5.5576489e-08 -1.559588e-05 1.3143328e-05 2.2858227e-06 -1990.0096 0 849000 -1990.0096 -1990.0096 -7.7669594e-07 -1.700063e-06 3.1039605e-07 -9.4042091e-07 -1990.0096 0 849021 -1990.0096 -1990.0096 -9.1372781e-07 -1.1191898e-06 -1.3237974e-07 -1.4896139e-06 -1990.0096 0 Loop time of 3.57534 on 1 procs for 1178 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.98397164 -1990.00958445 -1990.00958445 Force two-norm initial, final = 9.47037 1.3639e-09 Force max component initial, final = 9.00536 1.07568e-09 Final line search alpha, max atom move = 1 1.07568e-09 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8153 | 2.8153 | 2.8153 | 0.0 | 78.74 Neigh | 0.33924 | 0.33924 | 0.33924 | 0.0 | 9.49 Comm | 0.14217 | 0.14217 | 0.14217 | 0.0 | 3.98 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.0013425 | 0.0013425 | 0.0013425 | 0.0 | 0.04 Other | | 0.277 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62458 ave 62458 max 62458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62458 Ave neighs/atom = 538.431 Neighbor list builds = 162 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849021 -1989.6571 -1989.6571 2660.6444 -812.64867 44.902715 8749.6792 -1989.6571 0 849100 -1989.6698 -1989.6698 35.202837 -18.331111 94.796728 29.142894 -1989.6698 0 849200 -1989.6698 -1989.6698 -9.7549969 25.5771 -48.18385 -6.6582415 -1989.6698 0 849300 -1989.6698 -1989.6698 -13.480225 -14.646018 -12.963926 -12.830731 -1989.6698 0 849400 -1989.6698 -1989.6698 -0.048160508 0.090056343 -0.30591722 0.071379353 -1989.6698 0 849500 -1989.6698 -1989.6698 0.0048543133 0.0012745546 0.020967202 -0.0076788162 -1989.6698 0 849600 -1989.6698 -1989.6698 -0.0016088923 0.01238594 -0.0050223742 -0.012190243 -1989.6698 0 Loop time of 1.56761 on 1 procs for 579 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 = -1989.65712599 -1989.66982565 -1989.66982565 Force two-norm initial, final = 6.63649 1.36207e-05 Force max component initial, final = 6.31983 8.94794e-06 Final line search alpha, max atom move = 1 8.94794e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1618 | 1.1618 | 1.1618 | 0.0 | 74.12 Neigh | 0.20544 | 0.20544 | 0.20544 | 0.0 | 13.11 Comm | 0.083681 | 0.083681 | 0.083681 | 0.0 | 5.34 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.04 Other | | 0.116 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62450 ave 62450 max 62450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62450 Ave neighs/atom = 538.362 Neighbor list builds = 132 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 : 849600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849600 -1989.4669 -1989.4669 1499.2 -527.17971 21.675089 5003.1046 -1989.4669 0 849700 -1989.4712 -1989.4712 11.618923 6.3690138 -46.549768 75.037523 -1989.4712 0 849800 -1989.4712 -1989.4712 -1.0630028 -11.049602 1.5728196 6.2877735 -1989.4712 0 849900 -1989.4712 -1989.4712 0.24829044 4.8481787 -1.5641552 -2.5391522 -1989.4712 0 850000 -1989.4712 -1989.4712 0.0688217 -0.37697464 -0.21999293 0.80343267 -1989.4712 0 850100 -1989.4712 -1989.4712 0.093659959 -0.026699735 0.17684252 0.13083709 -1989.4712 0 850200 -1989.4712 -1989.4712 0.018729376 0.03216402 0.0094909137 0.014533193 -1989.4712 0 850300 -1989.4712 -1989.4712 -0.0025803553 -0.019042864 -0.0087024398 0.020004238 -1989.4712 0 850400 -1989.4712 -1989.4712 -6.573481e-08 2.8082828e-08 -1.2644444e-07 -9.8842821e-08 -1989.4712 0 850470 -1989.4712 -1989.4712 3.6122766e-08 4.4801493e-08 3.3217537e-08 3.0349268e-08 -1989.4712 0 Loop time of 2.80427 on 1 procs for 870 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 = -1989.46690162 -1989.47123555 -1989.47123555 Force two-norm initial, final = 3.80253 6.62311e-11 Force max component initial, final = 3.61433 3.23689e-11 Final line search alpha, max atom move = 1 3.23689e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1057 | 2.1057 | 2.1057 | 0.0 | 75.09 Neigh | 0.22498 | 0.22498 | 0.22498 | 0.0 | 8.02 Comm | 0.10504 | 0.10504 | 0.10504 | 0.0 | 3.75 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.03 Other | | 0.3675 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62397 ave 62397 max 62397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62397 Ave neighs/atom = 537.905 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850470 -1989.4108 -1989.4108 560.71739 73.585744 7.9339037 1600.6325 -1989.4108 0 850500 -1989.4112 -1989.4112 -215.79271 -92.100472 -203.08586 -352.1918 -1989.4112 0 850600 -1989.4113 -1989.4113 -19.171574 -6.3991509 -31.931177 -19.184395 -1989.4113 0 850700 -1989.4113 -1989.4113 -0.35018597 0.055410071 -1.1431829 0.037214945 -1989.4113 0 850800 -1989.4113 -1989.4113 0.44183571 -0.72917625 1.2250819 0.82960151 -1989.4113 0 850900 -1989.4113 -1989.4113 -0.030369236 -0.051202835 -0.0094044632 -0.030500411 -1989.4113 0 851000 -1989.4113 -1989.4113 -0.00030868061 -0.0051607775 0.0029327123 0.0013020234 -1989.4113 0 851100 -1989.4113 -1989.4113 0.0004009031 9.1078524e-05 0.00067440249 0.00043722827 -1989.4113 0 851200 -1989.4113 -1989.4113 -1.269678e-07 8.0266444e-06 8.0710499e-06 -1.6478598e-05 -1989.4113 0 851268 -1989.4113 -1989.4113 8.4462296e-08 8.5678015e-08 3.4863085e-08 1.3284579e-07 -1989.4113 0 Loop time of 2.55534 on 1 procs for 798 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 = -1989.41083182 -1989.41125487 -1989.41125487 Force two-norm initial, final = 1.20706 1.51947e-10 Force max component initial, final = 1.15644 9.59803e-11 Final line search alpha, max atom move = 1 9.59803e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1414 | 2.1414 | 2.1414 | 0.0 | 83.80 Neigh | 0.16996 | 0.16996 | 0.16996 | 0.0 | 6.65 Comm | 0.063188 | 0.063188 | 0.063188 | 0.0 | 2.47 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.03 Other | | 0.1797 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62405 ave 62405 max 62405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62405 Ave neighs/atom = 537.974 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851268 -1989.4877 -1989.4877 -522.59068 212.89466 34.68835 -1815.355 -1989.4877 0 851300 -1989.4882 -1989.4882 -163.9902 -106.55444 -385.0522 -0.36397262 -1989.4882 0 851400 -1989.4883 -1989.4883 -22.944301 -41.288737 -4.2219031 -23.322263 -1989.4883 0 851488 -1989.4883 -1989.4883 -1.9215547 -2.3477246 -1.6479857 -1.7689539 -1989.4883 0 Loop time of 0.945222 on 1 procs for 220 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 = -1989.48765181 -1989.48826521 -1989.48826521 Force two-norm initial, final = 1.38526 0.0025924 Force max component initial, final = 1.31162 0.0016962 Final line search alpha, max atom move = 1 0.0016962 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5817 | 0.5817 | 0.5817 | 0.0 | 61.54 Neigh | 0.22371 | 0.22371 | 0.22371 | 0.0 | 23.67 Comm | 0.019442 | 0.019442 | 0.019442 | 0.0 | 2.06 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.03 Other | | 0.12 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62397 ave 62397 max 62397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62397 Ave neighs/atom = 537.905 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851488 -1989.698 -1989.698 -1629.0721 464.12786 -64.003932 -5287.3404 -1989.698 0 851500 -1989.702 -1989.702 215.63366 16.689746 166.57582 463.63541 -1989.702 0 851600 -1989.703 -1989.703 -71.352418 -91.313763 -0.11245488 -122.63104 -1989.703 0 851700 -1989.703 -1989.703 2.7420612 7.8762753 -2.035781 2.3856894 -1989.703 0 851800 -1989.703 -1989.703 -0.15867649 0.38560261 0.015966716 -0.87759878 -1989.703 0 851900 -1989.703 -1989.703 -0.03309986 -0.066522491 0.030007831 -0.062784919 -1989.703 0 852000 -1989.703 -1989.703 -1.3264021e-05 -7.6006726e-05 -2.7837254e-05 6.4051917e-05 -1989.703 0 852100 -1989.703 -1989.703 2.7635711e-07 5.1480883e-06 -6.7940592e-06 2.4750422e-06 -1989.703 0 852130 -1989.703 -1989.703 -2.173001e-06 -3.5832402e-06 1.1118635e-06 -4.0476263e-06 -1989.703 0 Loop time of 2.29687 on 1 procs for 642 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.69801723 -1989.7029779 -1989.7029779 Force two-norm initial, final = 4.00672 4.01983e-09 Force max component initial, final = 3.82005 2.92436e-09 Final line search alpha, max atom move = 1 2.92436e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7234 | 1.7234 | 1.7234 | 0.0 | 75.03 Neigh | 0.30014 | 0.30014 | 0.30014 | 0.0 | 13.07 Comm | 0.10487 | 0.10487 | 0.10487 | 0.0 | 4.57 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.03 Other | | 0.1676 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62413 ave 62413 max 62413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62413 Ave neighs/atom = 538.043 Neighbor list builds = 157 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852130 -1990.0452 -1990.0452 -2675.4353 663.54479 -96.307455 -8593.5432 -1990.0452 0 852200 -1990.0582 -1990.0582 -311.83205 847.87569 -1784.4735 1.1016893 -1990.0582 0 852300 -1990.0586 -1990.0586 7.8960594 -10.817849 16.437697 18.06833 -1990.0586 0 852400 -1990.0586 -1990.0586 -11.414881 -4.3522118 -8.6366761 -21.255756 -1990.0586 0 852500 -1990.0586 -1990.0586 0.59780235 0.74241184 1.1247121 -0.073716897 -1990.0586 0 852600 -1990.0586 -1990.0586 0.20340215 0.46531505 0.61609258 -0.47120117 -1990.0586 0 852700 -1990.0586 -1990.0586 0.049869688 0.058916238 0.065506523 0.025186303 -1990.0586 0 852800 -1990.0586 -1990.0586 0.0083074316 0.022840275 0.0080063499 -0.0059243303 -1990.0586 0 852900 -1990.0586 -1990.0586 7.3252415e-07 1.1381929e-06 1.3650765e-06 -3.0569696e-07 -1990.0586 0 852916 -1990.0586 -1990.0586 7.5210535e-07 1.2471281e-06 1.1363943e-06 -1.2720636e-07 -1990.0586 0 Loop time of 2.62995 on 1 procs for 786 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 = -1990.04519423 -1990.05857838 -1990.05857838 Force two-norm initial, final = 6.50813 7.06093e-09 Force max component initial, final = 6.20806 1.5828e-09 Final line search alpha, max atom move = 1 1.5828e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9587 | 1.9587 | 1.9587 | 0.0 | 74.48 Neigh | 0.35515 | 0.35515 | 0.35515 | 0.0 | 13.50 Comm | 0.10029 | 0.10029 | 0.10029 | 0.0 | 3.81 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.03 Other | | 0.2148 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 Neighbor list builds = 168 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852916 -1990.535 -1990.535 -3566.203 1063.9765 -48.324953 -11714.26 -1990.535 0 853000 -1990.5603 -1990.5603 -42.410016 -76.47069 -38.365258 -12.394101 -1990.5603 0 853100 -1990.5607 -1990.5607 9.832809 15.51602 4.8258941 9.1565132 -1990.5607 0 853200 -1990.5607 -1990.5607 0.340645 3.7213497 -1.1494836 -1.5499311 -1990.5607 0 853300 -1990.5607 -1990.5607 -0.17500027 0.92144077 -3.8860928 2.4396512 -1990.5607 0 853400 -1990.5607 -1990.5607 -0.0079400892 0.119661 0.022758557 -0.16623983 -1990.5607 0 853478 -1990.5607 -1990.5607 -0.019554344 -0.038235329 -0.039867971 0.019440268 -1990.5607 0 Loop time of 2.02408 on 1 procs for 562 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 = -1990.53499044 -1990.56069201 -1990.56069201 Force two-norm initial, final = 8.88921 5.20837e-05 Force max component initial, final = 8.46095 2.87893e-05 Final line search alpha, max atom move = 1 2.87893e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4809 | 1.4809 | 1.4809 | 0.0 | 73.16 Neigh | 0.2991 | 0.2991 | 0.2991 | 0.0 | 14.78 Comm | 0.04407 | 0.04407 | 0.04407 | 0.0 | 2.18 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.03 Other | | 0.1993 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 134 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 : 853478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853478 -1991.1744 -1991.1744 -4685.4109 1098.4141 -158.44446 -14996.202 -1991.1744 0 853500 -1991.2126 -1991.2126 474.53661 1631.6661 160.80625 -368.86249 -1991.2126 0 853600 -1991.2169 -1991.2169 15.413411 175.92728 -138.79907 9.1120179 -1991.2169 0 853700 -1991.2171 -1991.2171 -12.436 -24.599746 6.6610805 -19.369335 -1991.2171 0 853800 -1991.2171 -1991.2171 -17.489169 -13.379662 -19.90908 -19.178765 -1991.2171 0 853900 -1991.2171 -1991.2171 -1.9090147 -5.3619015 0.83948536 -1.2046279 -1991.2171 0 854000 -1991.2171 -1991.2171 3.0423788 3.7938867 2.7215904 2.6116593 -1991.2171 0 854100 -1991.2171 -1991.2171 0.16347542 0.37635679 0.17409213 -0.060022646 -1991.2171 0 854200 -1991.2171 -1991.2171 -0.00017855854 0.0055106751 0.0021058535 -0.0081522042 -1991.2171 0 854300 -1991.2171 -1991.2171 1.1288679e-07 2.8327083e-07 -1.061113e-07 1.6150085e-07 -1991.2171 0 854359 -1991.2171 -1991.2171 -2.2354256e-08 -1.5384408e-07 2.1480252e-08 6.5301059e-08 -1991.2171 0 Loop time of 3.10059 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 = -1991.17443494 -1991.21708252 -1991.21708252 Force two-norm initial, final = 11.3625 1.50899e-10 Force max component initial, final = 10.8287 1.11052e-10 Final line search alpha, max atom move = 1 1.11052e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3109 | 2.3109 | 2.3109 | 0.0 | 74.53 Neigh | 0.44587 | 0.44587 | 0.44587 | 0.0 | 14.38 Comm | 0.13231 | 0.13231 | 0.13231 | 0.0 | 4.27 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.03 Other | | 0.2104 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62517 ave 62517 max 62517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62517 Ave neighs/atom = 538.94 Neighbor list builds = 214 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854359 -1991.9712 -1991.9712 -5785.6466 1133.7722 -248.37263 -18242.339 -1991.9712 0 854400 -1992.0318 -1992.0318 -464.68109 124.52495 -434.9327 -1083.6355 -1992.0318 0 854500 -1992.0351 -1992.0351 -23.283245 -36.691678 9.4736514 -42.631709 -1992.0351 0 854600 -1992.0352 -1992.0352 -36.120695 26.464634 -69.379018 -65.447702 -1992.0352 0 854700 -1992.0352 -1992.0352 2.645932 3.0261694 5.1039143 -0.19228785 -1992.0352 0 854800 -1992.0352 -1992.0352 0.18700513 0.51630883 -0.89097724 0.93568381 -1992.0352 0 854900 -1992.0352 -1992.0352 0.01772629 0.1209396 -0.052479386 -0.015281342 -1992.0352 0 855000 -1992.0352 -1992.0352 0.0034474469 0.0032848113 0.0036376611 0.0034198684 -1992.0352 0 855100 -1992.0352 -1992.0352 -5.1723646e-06 -9.4605342e-05 -9.0854629e-06 8.8173711e-05 -1992.0352 0 855174 -1992.0352 -1992.0352 -1.1883228e-07 -8.6020506e-08 -2.1445095e-07 -5.6025389e-08 -1992.0352 0 Loop time of 3.06417 on 1 procs for 815 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 = -1991.97116124 -1992.03522832 -1992.03522832 Force two-norm initial, final = 13.8122 2.59902e-10 Force max component initial, final = 13.1685 1.54751e-10 Final line search alpha, max atom move = 1 1.54751e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.138 | 2.138 | 2.138 | 0.0 | 69.77 Neigh | 0.55544 | 0.55544 | 0.55544 | 0.0 | 18.13 Comm | 0.1164 | 0.1164 | 0.1164 | 0.0 | 3.80 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.03 Other | | 0.2533 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62565 ave 62565 max 62565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62565 Ave neighs/atom = 539.353 Neighbor list builds = 250 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855174 -1992.9337 -1992.9337 -6775.0485 1091.49 -139.37197 -21277.263 -1992.9337 0 855200 -1993.0132 -1993.0132 -1493.1962 547.89423 -2572.0543 -2455.4284 -1993.0132 0 855300 -1993.0227 -1993.0227 12.007118 600.86191 -661.68416 96.843598 -1993.0227 0 855400 -1993.023 -1993.023 -16.907575 -13.72933 -20.3169 -16.676496 -1993.023 0 855500 -1993.0231 -1993.0231 -4.1619622 -35.337311 31.145605 -8.2941809 -1993.0231 0 855600 -1993.0231 -1993.0231 2.4546133 17.484123 -16.302894 6.1826107 -1993.0231 0 855700 -1993.0231 -1993.0231 -0.0056834523 0.0059652206 -0.018517069 -0.004498508 -1993.0231 0 855800 -1993.0231 -1993.0231 -0.00030915536 -0.00032857698 -0.00061934484 2.0455734e-05 -1993.0231 0 855880 -1993.0231 -1993.0231 2.350925e-06 2.5499734e-06 2.1055275e-06 2.3972742e-06 -1993.0231 0 Loop time of 2.50714 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.93374866 -1993.02305929 -1993.02305929 Force two-norm initial, final = 16.1092 2.95497e-09 Force max component initial, final = 15.3533 1.83908e-09 Final line search alpha, max atom move = 1 1.83908e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7571 | 1.7571 | 1.7571 | 0.0 | 70.08 Neigh | 0.41873 | 0.41873 | 0.41873 | 0.0 | 16.70 Comm | 0.064726 | 0.064726 | 0.064726 | 0.0 | 2.58 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.03 Other | | 0.2657 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62565 ave 62565 max 62565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62565 Ave neighs/atom = 539.353 Neighbor list builds = 198 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855880 -1994.0677 -1994.0677 -7720.8829 977.97674 -5.5727755 -24135.053 -1994.0677 0 855900 -1994.1689 -1994.1689 -4332.2813 -5625.7533 -2000.8759 -5370.2146 -1994.1689 0 856000 -1994.1854 -1994.1854 -72.117501 12.834407 -94.307941 -134.87897 -1994.1854 0 856100 -1994.1855 -1994.1855 -13.88212 13.821371 -42.082481 -13.385248 -1994.1855 0 856200 -1994.1855 -1994.1855 -0.53652364 2.7573463 1.3577294 -5.7246467 -1994.1855 0 856300 -1994.1855 -1994.1855 41.221432 25.705396 7.9835157 89.975384 -1994.1855 0 856400 -1994.1855 -1994.1855 -7.9669914 -28.727171 9.716189 -4.8899927 -1994.1855 0 856454 -1994.1855 -1994.1855 0.23512461 0.25158272 -0.12019851 0.57398961 -1994.1855 0 Loop time of 2.1551 on 1 procs for 574 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 = -1994.06770316 -1994.18553747 -1994.18553747 Force two-norm initial, final = 18.2764 0.000532587 Force max component initial, final = 17.4075 0.000414 Final line search alpha, max atom move = 1 0.000414 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5594 | 1.5594 | 1.5594 | 0.0 | 72.36 Neigh | 0.36303 | 0.36303 | 0.36303 | 0.0 | 16.85 Comm | 0.074167 | 0.074167 | 0.074167 | 0.0 | 3.44 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.03 Other | | 0.1578 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 204 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856454 -1995.3737 -1995.3737 -8831.0136 411.43104 -7.8910655 -26896.581 -1995.3737 0 856500 -1995.5127 -1995.5127 413.96732 600.17509 -96.368637 738.09551 -1995.5127 0 856600 -1995.5222 -1995.5222 513.55386 692.38692 51.499708 796.77494 -1995.5222 0 856700 -1995.5224 -1995.5224 48.040132 10.331484 86.414619 47.374294 -1995.5224 0 856800 -1995.5225 -1995.5225 -9.7390047 -25.441488 17.863587 -21.639114 -1995.5225 0 856900 -1995.5225 -1995.5225 0.6795284 1.5363843 -1.1464877 1.6486886 -1995.5225 0 857000 -1995.5225 -1995.5225 -3.0905237 5.0721669 -3.266492 -11.077246 -1995.5225 0 857100 -1995.5225 -1995.5225 -0.085491697 -0.12978078 -0.13195856 0.0052642554 -1995.5225 0 857200 -1995.5225 -1995.5225 2.0400961e-06 8.5055568e-06 9.2469481e-06 -1.1632217e-05 -1995.5225 0 857264 -1995.5225 -1995.5225 -1.1027375e-07 -1.1459944e-07 -1.3983677e-07 -7.6385044e-08 -1995.5225 0 Loop time of 3.04241 on 1 procs for 810 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 = -1995.3737263 -1995.52246876 -1995.52246876 Force two-norm initial, final = 20.3571 3.05023e-10 Force max component initial, final = 19.3893 1.00755e-10 Final line search alpha, max atom move = 1 1.00755e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1001 | 2.1001 | 2.1001 | 0.0 | 69.03 Neigh | 0.55392 | 0.55392 | 0.55392 | 0.0 | 18.21 Comm | 0.08778 | 0.08778 | 0.08778 | 0.0 | 2.89 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.03 Other | | 0.2996 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 258 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857264 -1996.8375 -1996.8375 -9479.3428 -121.1239 353.23085 -28670.135 -1996.8375 0 857300 -1996.9984 -1996.9984 -1931.3831 -555.50604 -1743.8376 -3494.8056 -1996.9984 0 857400 -1997.0124 -1997.0124 -595.96324 -594.54942 -794.32058 -399.01972 -1997.0124 0 857500 -1997.0127 -1997.0127 -25.352369 -19.914223 -54.747802 -1.3950815 -1997.0127 0 857600 -1997.0127 -1997.0127 -80.930782 -127.5613 -30.600063 -84.630986 -1997.0127 0 857700 -1997.0127 -1997.0127 4.9428595 4.5380414 -0.35959019 10.650127 -1997.0127 0 857800 -1997.0127 -1997.0127 3.934099 3.3976648 2.4737886 5.9308436 -1997.0127 0 857900 -1997.0127 -1997.0127 -0.28551863 -0.45987999 -0.39004231 -0.0066335958 -1997.0127 0 858000 -1997.0127 -1997.0127 0.43003108 0.71479088 0.12775614 0.44754623 -1997.0127 0 858091 -1997.0127 -1997.0127 -0.0020665918 0.0046056096 0.0027669337 -0.013572319 -1997.0127 0 Loop time of 3.01624 on 1 procs for 827 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 = -1996.83746181 -1997.01274006 -1997.01274006 Force two-norm initial, final = 21.7337 1.18208e-05 Force max component initial, final = 20.6559 9.77888e-06 Final line search alpha, max atom move = 1 9.77888e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1044 | 2.1044 | 2.1044 | 0.0 | 69.77 Neigh | 0.55778 | 0.55778 | 0.55778 | 0.0 | 18.49 Comm | 0.071346 | 0.071346 | 0.071346 | 0.0 | 2.37 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.03 Other | | 0.2817 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 234 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858091 -1998.4171 -1998.4171 -10215.092 -1104.1746 526.19767 -30067.299 -1998.4171 0 858100 -1998.5536 -1998.5536 12298.477 20474.505 14453.465 1967.4614 -1998.5536 0 858200 -1998.6099 -1998.6099 -249.93347 -93.379605 -401.45099 -254.9698 -1998.6099 0 858300 -1998.6104 -1998.6104 -221.18345 -10.936615 -351.37764 -301.23609 -1998.6104 0 858400 -1998.6104 -1998.6104 -2.5904339 -4.8945119 -0.32920685 -2.5475828 -1998.6104 0 858500 -1998.6104 -1998.6104 6.8779544 4.3893511 11.919274 4.3252381 -1998.6104 0 858600 -1998.6104 -1998.6104 -1.4807347 -0.89299136 -0.96367416 -2.5855387 -1998.6104 0 858700 -1998.6104 -1998.6104 -0.0053099821 0.037026039 -0.06267094 0.0097149546 -1998.6104 0 858800 -1998.6104 -1998.6104 -0.013877647 -0.024583474 -0.045871446 0.028821979 -1998.6104 0 858900 -1998.6104 -1998.6104 -1.2685185e-06 6.0430551e-06 4.0175441e-06 -1.3866155e-05 -1998.6104 0 859000 -1998.6104 -1998.6104 -1.7302132e-08 -7.8240285e-08 -9.0570061e-08 1.1690395e-07 -1998.6104 0 859018 -1998.6104 -1998.6104 1.6453259e-07 2.4855238e-07 3.9072054e-09 2.411382e-07 -1998.6104 0 Loop time of 3.24917 on 1 procs for 927 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 = -1998.41705111 -1998.61044654 -1998.61044654 Force two-norm initial, final = 22.8046 2.73996e-10 Force max component initial, final = 21.6495 1.78834e-10 Final line search alpha, max atom move = 1 1.78834e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3599 | 2.3599 | 2.3599 | 0.0 | 72.63 Neigh | 0.44163 | 0.44163 | 0.44163 | 0.0 | 13.59 Comm | 0.12169 | 0.12169 | 0.12169 | 0.0 | 3.75 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.03 Other | | 0.3247 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 213 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859018 -2000.0332 -2000.0332 -10057.186 -2226.8252 1269.8726 -29214.605 -2000.0332 0 859100 -2000.2192 -2000.2192 69.347353 -720.21828 57.955323 870.30502 -2000.2192 0 859200 -2000.2216 -2000.2216 -5.8372662 -9.2726048 -48.814032 40.574839 -2000.2216 0 859300 -2000.2216 -2000.2216 -16.291699 -18.841054 -43.712874 13.67883 -2000.2216 0 859400 -2000.2216 -2000.2216 0.42545638 2.0449734 -0.084827245 -0.68377699 -2000.2216 0 859493 -2000.2216 -2000.2216 -0.13208367 0.039328401 -0.039567967 -0.39601144 -2000.2216 0 Loop time of 1.83815 on 1 procs for 475 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 = -2000.03323544 -2000.22164047 -2000.22164047 Force two-norm initial, final = 22.2622 0.000322219 Force max component initial, final = 21.0225 0.000284992 Final line search alpha, max atom move = 1 0.000284992 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2285 | 1.2285 | 1.2285 | 0.0 | 66.84 Neigh | 0.39011 | 0.39011 | 0.39011 | 0.0 | 21.22 Comm | 0.069009 | 0.069009 | 0.069009 | 0.0 | 3.75 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.03 Other | | 0.1499 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 191 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859493 -2001.5435 -2001.5435 -9396.5756 -3732.2493 2150.2472 -26607.725 -2001.5435 0 859500 -2001.6487 -2001.6487 342.03632 2549.3922 -1394.38 -128.90329 -2001.6487 0 859600 -2001.6985 -2001.6985 48.495132 -69.863324 370.232 -154.88328 -2001.6985 0 859700 -2001.6987 -2001.6987 -22.440171 15.737446 57.758607 -140.81657 -2001.6987 0 859800 -2001.6987 -2001.6987 -22.082717 -23.672342 21.20298 -63.77879 -2001.6987 0 859900 -2001.6987 -2001.6987 -21.012845 -9.7947309 -32.500215 -20.743589 -2001.6987 0 860000 -2001.6987 -2001.6987 -3.8207564 -4.9144583 1.7004128 -8.2482237 -2001.6987 0 860100 -2001.6987 -2001.6987 0.15866636 0.28505035 0.44273019 -0.25178147 -2001.6987 0 860200 -2001.6987 -2001.6987 -0.0077119583 -0.0092193346 -0.08340976 0.06949322 -2001.6987 0 860300 -2001.6987 -2001.6987 6.4624827e-05 4.2287997e-05 5.5580278e-05 9.6006205e-05 -2001.6987 0 860400 -2001.6987 -2001.6987 -2.3179802e-07 -4.3225128e-07 -1.1208567e-07 -1.510571e-07 -2001.6987 0 860423 -2001.6987 -2001.6987 -1.8534269e-07 2.1200847e-07 1.234258e-07 -8.9146234e-07 -2001.6987 0 Loop time of 3.38558 on 1 procs for 930 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 = -2001.54352728 -2001.69868205 -2001.69868205 Force two-norm initial, final = 20.4437 7.27315e-10 Force max component initial, final = 19.1354 6.41183e-10 Final line search alpha, max atom move = 1 6.41183e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4551 | 2.4551 | 2.4551 | 0.0 | 72.52 Neigh | 0.48718 | 0.48718 | 0.48718 | 0.0 | 14.39 Comm | 0.10533 | 0.10533 | 0.10533 | 0.0 | 3.11 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.03 Other | | 0.3367 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 242 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860423 -2002.7586 -2002.7586 -7370.0166 -5146.8047 3506.4693 -20469.714 -2002.7586 0 860500 -2002.8511 -2002.8511 203.74831 -152.97975 1207.3796 -443.15498 -2002.8511 0 860600 -2002.852 -2002.852 -40.313962 -139.04955 0.40326382 17.704396 -2002.852 0 860700 -2002.852 -2002.852 14.041205 -13.883212 61.825488 -5.818662 -2002.852 0 860800 -2002.852 -2002.852 7.1385702 4.8311045 5.5408719 11.043734 -2002.852 0 860900 -2002.852 -2002.852 0.27922955 -1.4969159 0.94424166 1.3903629 -2002.852 0 861000 -2002.852 -2002.852 0.16264167 0.062077366 0.20775289 0.21809476 -2002.852 0 861038 -2002.852 -2002.852 0.033922889 -0.044161278 0.079721851 0.066208094 -2002.852 0 Loop time of 2.31072 on 1 procs for 615 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 = -2002.75855191 -2002.85202687 -2002.85202687 Force two-norm initial, final = 16.2128 8.20441e-05 Force max component initial, final = 14.7136 5.7275e-05 Final line search alpha, max atom move = 1 5.7275e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5782 | 1.5782 | 1.5782 | 0.0 | 68.30 Neigh | 0.44026 | 0.44026 | 0.44026 | 0.0 | 19.05 Comm | 0.11905 | 0.11905 | 0.11905 | 0.0 | 5.15 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.03 Other | | 0.1723 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 204 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861038 -2003.4858 -2003.4858 -4698.8003 -6726.4249 4994.9503 -12364.926 -2003.4858 0 861100 -2003.5168 -2003.5168 99.017719 42.981981 595.45032 -341.37914 -2003.5168 0 861200 -2003.5179 -2003.5179 -70.572441 84.735754 -177.42539 -119.02769 -2003.5179 0 861300 -2003.5179 -2003.5179 -13.178856 -0.1799947 -15.984676 -23.371897 -2003.5179 0 861400 -2003.5179 -2003.5179 -0.21427761 0.92413177 0.5761858 -2.1431504 -2003.5179 0 861500 -2003.5179 -2003.5179 -0.00055736111 -0.017610343 -0.031439506 0.047377766 -2003.5179 0 861600 -2003.5179 -2003.5179 0.00038265449 0.0027520287 0.0056900116 -0.0072940768 -2003.5179 0 861700 -2003.5179 -2003.5179 3.6434807e-05 -0.00057425221 -0.0018650092 0.0025485658 -2003.5179 0 861800 -2003.5179 -2003.5179 -1.2567102e-06 -1.9902235e-05 1.7972744e-05 -1.8406397e-06 -2003.5179 0 861892 -2003.5179 -2003.5179 3.2960741e-08 -1.5257684e-07 -8.3844136e-09 2.5984347e-07 -2003.5179 0 Loop time of 3.02745 on 1 procs for 854 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 = -2003.48581428 -2003.51794271 -2003.51794271 Force two-norm initial, final = 11.1523 2.23133e-10 Force max component initial, final = 8.88451 1.86715e-10 Final line search alpha, max atom move = 1 1.86715e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2763 | 2.2763 | 2.2763 | 0.0 | 75.19 Neigh | 0.28564 | 0.28564 | 0.28564 | 0.0 | 9.44 Comm | 0.1564 | 0.1564 | 0.1564 | 0.0 | 5.17 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.03 Other | | 0.3079 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 162 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861892 -2003.6392 -2003.6392 -982.6846 -6938.3667 6294.3117 -2303.9988 -2003.6392 0 861900 -2003.641 -2003.641 -108.31043 -82.898887 -60.875288 -181.15711 -2003.641 0 862000 -2003.6413 -2003.6413 26.066625 50.903645 16.160042 11.136187 -2003.6413 0 862100 -2003.6413 -2003.6413 3.986076 1.8285911 7.7462258 2.3834111 -2003.6413 0 862200 -2003.6413 -2003.6413 -3.3647983 2.6144468 -4.5785381 -8.1303036 -2003.6413 0 862300 -2003.6413 -2003.6413 -0.0070597662 0.00016817561 -0.0047726993 -0.016574775 -2003.6413 0 862400 -2003.6413 -2003.6413 -0.00059554337 0.0042908787 -0.00057184197 -0.0055056668 -2003.6413 0 862500 -2003.6413 -2003.6413 6.2352998e-05 6.7690854e-05 6.5446844e-05 5.3921296e-05 -2003.6413 0 862600 -2003.6413 -2003.6413 9.3847358e-08 2.641387e-07 5.0701729e-06 -5.0527695e-06 -2003.6413 0 862671 -2003.6413 -2003.6413 1.2980669e-07 4.3255405e-07 1.9242193e-08 -6.2376189e-08 -2003.6413 0 Loop time of 2.61451 on 1 procs for 779 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 = -2003.63921022 -2003.6412957 -2003.6412957 Force two-norm initial, final = 6.95216 4.51785e-10 Force max component initial, final = 4.98427 3.10787e-10 Final line search alpha, max atom move = 1 3.10787e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0606 | 2.0606 | 2.0606 | 0.0 | 78.82 Neigh | 0.20249 | 0.20249 | 0.20249 | 0.0 | 7.74 Comm | 0.084603 | 0.084603 | 0.084603 | 0.0 | 3.24 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.03 Other | | 0.2657 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 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 : 862671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862671 -2003.2991 -2003.2991 2415.4699 -6682.9727 7336.2701 6593.1125 -2003.2991 0 862700 -2003.308 -2003.308 -850.57876 -1020.5804 -1277.7872 -253.3687 -2003.308 0 862800 -2003.3087 -2003.3087 8.2546806 5.6313263 6.733223 12.399492 -2003.3087 0 862900 -2003.3087 -2003.3087 18.542878 20.800321 -4.1976547 39.025968 -2003.3087 0 863000 -2003.3087 -2003.3087 0.15072836 1.1564322 -0.16176322 -0.54248389 -2003.3087 0 863100 -2003.3087 -2003.3087 -0.15802685 -0.37042427 -0.14115711 0.037500838 -2003.3087 0 863200 -2003.3087 -2003.3087 0.0048945438 0.0067584071 -0.093904995 0.10183022 -2003.3087 0 863300 -2003.3087 -2003.3087 -0.0070769329 -0.0096905483 -0.047607816 0.036067565 -2003.3087 0 863400 -2003.3087 -2003.3087 -0.0039437904 0.0039571539 -1.3229681e-05 -0.015775296 -2003.3087 0 863500 -2003.3087 -2003.3087 -0.00036146095 -0.00034931516 -0.0005124076 -0.00022266011 -2003.3087 0 863600 -2003.3087 -2003.3087 -1.680262e-08 7.3204124e-08 1.1456559e-08 -1.3506854e-07 -2003.3087 0 863620 -2003.3087 -2003.3087 -6.2937778e-07 -9.0493941e-07 -8.9170643e-07 -9.1487486e-08 -2003.3087 0 Loop time of 2.58675 on 1 procs for 949 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 = -2003.299065 -2003.30873691 -2003.30873691 Force two-norm initial, final = 8.71775 9.18078e-10 Force max component initial, final = 5.26987 6.50282e-10 Final line search alpha, max atom move = 1 6.50282e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9693 | 1.9693 | 1.9693 | 0.0 | 76.13 Neigh | 0.23803 | 0.23803 | 0.23803 | 0.0 | 9.20 Comm | 0.092226 | 0.092226 | 0.092226 | 0.0 | 3.57 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.04 Other | | 0.2859 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863620 -2002.6608 -2002.6608 4516.7559 -5951.5409 7225.8014 12276.007 -2002.6608 0 863700 -2002.6902 -2002.6902 257.91181 547.40971 215.69112 10.634587 -2002.6902 0 863800 -2002.6904 -2002.6904 32.968959 30.7085 50.252566 17.945812 -2002.6904 0 863900 -2002.6905 -2002.6905 -18.461629 0.96085129 -26.055063 -30.290676 -2002.6905 0 864000 -2002.6905 -2002.6905 7.4144292 10.926485 15.082944 -3.7661417 -2002.6905 0 864100 -2002.6905 -2002.6905 -0.66868254 -0.88811192 -1.21592 0.097984308 -2002.6905 0 864200 -2002.6905 -2002.6905 0.01279671 -0.049906388 -0.012862919 0.10115944 -2002.6905 0 864300 -2002.6905 -2002.6905 0.00035333051 -0.0006291934 -0.00033552192 0.0020247068 -2002.6905 0 864400 -2002.6905 -2002.6905 1.2422808e-09 7.0716461e-08 7.796993e-08 -1.4495955e-07 -2002.6905 0 864477 -2002.6905 -2002.6905 -9.6577021e-07 -6.5680066e-07 -1.4509354e-06 -7.8957458e-07 -2002.6905 0 Loop time of 2.32043 on 1 procs for 857 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.66084394 -2002.69045639 -2002.69045639 Force two-norm initial, final = 11.5176 1.27938e-09 Force max component initial, final = 8.81921 1.0424e-09 Final line search alpha, max atom move = 1 1.0424e-09 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6951 | 1.6951 | 1.6951 | 0.0 | 73.05 Neigh | 0.25973 | 0.25973 | 0.25973 | 0.0 | 11.19 Comm | 0.099259 | 0.099259 | 0.099259 | 0.0 | 4.28 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.04 Other | | 0.2651 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 178 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 : 864477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864477 -2001.9149 -2001.9149 5537.2565 -5018.6689 6652.26 14978.178 -2001.9149 0 864500 -2001.9523 -2001.9523 -222.78461 -94.68535 -418.16425 -155.50422 -2001.9523 0 864600 -2001.9564 -2001.9564 -80.045801 -47.331191 -101.99142 -90.814796 -2001.9564 0 864700 -2001.9565 -2001.9565 -31.298614 -26.789434 -33.03818 -34.068228 -2001.9565 0 864800 -2001.9565 -2001.9565 -22.217139 -23.331753 6.6047813 -49.924445 -2001.9565 0 864900 -2001.9565 -2001.9565 2.1417891 6.2155715 -3.1254691 3.3352648 -2001.9565 0 865000 -2001.9565 -2001.9565 -0.00024843397 -0.007878268 -0.0071445239 0.01427749 -2001.9565 0 865100 -2001.9565 -2001.9565 9.5050233e-05 -0.00024074512 0.00028143671 0.00024445911 -2001.9565 0 865167 -2001.9565 -2001.9565 -1.8068594e-05 -1.9509712e-05 -2.1863216e-05 -1.2832853e-05 -2001.9565 0 Loop time of 2.32998 on 1 procs for 690 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.91493903 -2001.95647491 -2001.95647491 Force two-norm initial, final = 12.8658 2.37671e-08 Force max component initial, final = 10.7626 1.5712e-08 Final line search alpha, max atom move = 1 1.5712e-08 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6603 | 1.6603 | 1.6603 | 0.0 | 71.26 Neigh | 0.37117 | 0.37117 | 0.37117 | 0.0 | 15.93 Comm | 0.11979 | 0.11979 | 0.11979 | 0.0 | 5.14 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.03 Other | | 0.1779 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 162 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865167 -2001.1934 -2001.1934 5418.1325 -4212.7568 5673.5184 14793.636 -2001.1934 0 865200 -2001.2302 -2001.2302 377.06367 521.25991 730.04837 -120.11726 -2001.2302 0 865300 -2001.2335 -2001.2335 -65.450297 -146.05642 -92.895365 42.600895 -2001.2335 0 865400 -2001.2336 -2001.2336 29.370486 50.106447 16.865418 21.139593 -2001.2336 0 865500 -2001.2336 -2001.2336 -1.4033654 2.6062061 -2.4917067 -4.3245955 -2001.2336 0 865600 -2001.2336 -2001.2336 -0.0011684153 -0.028176981 0.026280002 -0.001608267 -2001.2336 0 865700 -2001.2336 -2001.2336 0.10623258 0.082294181 0.10954054 0.12686301 -2001.2336 0 865800 -2001.2336 -2001.2336 0.00016324959 0.0023812031 -0.0027792022 0.00088774789 -2001.2336 0 865900 -2001.2336 -2001.2336 -2.1472176e-06 -6.6916067e-06 -5.2888005e-06 5.5387543e-06 -2001.2336 0 865981 -2001.2336 -2001.2336 2.487458e-07 -6.1240205e-07 2.5131504e-07 1.1073244e-06 -2001.2336 0 Loop time of 2.18372 on 1 procs for 814 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 = -2001.19342156 -2001.23356994 -2001.23356994 Force two-norm initial, final = 12.3413 9.35653e-10 Force max component initial, final = 10.6327 7.9583e-10 Final line search alpha, max atom move = 1 7.9583e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.714 | 1.714 | 1.714 | 0.0 | 78.49 Neigh | 0.18917 | 0.18917 | 0.18917 | 0.0 | 8.66 Comm | 0.095831 | 0.095831 | 0.095831 | 0.0 | 4.39 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.04 Other | | 0.1836 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 144 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865981 -2000.5703 -2000.5703 4788.3844 -3202.0102 4647.2186 12919.945 -2000.5703 0 866000 -2000.5972 -2000.5972 -1530.8191 1052.2729 -1839.3385 -3805.3917 -2000.5972 0 866100 -2000.601 -2000.601 154.81996 138.46257 -33.493855 359.49117 -2000.601 0 866200 -2000.6011 -2000.6011 -12.880081 -24.580635 4.3537558 -18.413362 -2000.6011 0 866300 -2000.6011 -2000.6011 -18.886897 -15.387616 -25.638014 -15.63506 -2000.6011 0 866400 -2000.6011 -2000.6011 -5.7476274 -31.621833 19.053992 -4.6750412 -2000.6011 0 866500 -2000.6011 -2000.6011 1.8830277 1.3009226 3.6506323 0.69752826 -2000.6011 0 866600 -2000.6011 -2000.6011 0.020684892 -0.12253775 -0.11639412 0.30098654 -2000.6011 0 866700 -2000.6011 -2000.6011 -0.00049337958 -0.0016026664 -0.0014831813 0.0016057089 -2000.6011 0 866755 -2000.6011 -2000.6011 1.7784306e-06 1.988175e-07 7.3159152e-07 4.4048829e-06 -2000.6011 0 Loop time of 2.26478 on 1 procs for 774 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 = -2000.57030905 -2000.60107843 -2000.60107843 Force two-norm initial, final = 10.6289 3.25929e-09 Force max component initial, final = 9.28831 3.16662e-09 Final line search alpha, max atom move = 1 3.16662e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6751 | 1.6751 | 1.6751 | 0.0 | 73.96 Neigh | 0.27565 | 0.27565 | 0.27565 | 0.0 | 12.17 Comm | 0.13189 | 0.13189 | 0.13189 | 0.0 | 5.82 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.04 Other | | 0.1811 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 179 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866755 -2000.0862 -2000.0862 3707.4501 -2296.3752 3353.0155 10065.71 -2000.0862 0 866800 -2000.1046 -2000.1046 -1230.6217 -347.41168 -1450.5559 -1893.8975 -2000.1046 0 866900 -2000.1051 -2000.1051 -36.097083 -16.301887 -41.725343 -50.264018 -2000.1051 0 867000 -2000.1051 -2000.1051 7.2491013 9.0877386 7.6769127 4.9826525 -2000.1051 0 867100 -2000.1051 -2000.1051 0.24518902 -2.4761245 1.8147885 1.3969031 -2000.1051 0 867200 -2000.1051 -2000.1051 0.12745661 0.034833734 0.21896993 0.12856616 -2000.1051 0 867300 -2000.1051 -2000.1051 0.012542419 0.039947419 0.0056845143 -0.0080046753 -2000.1051 0 867400 -2000.1051 -2000.1051 0.00060368009 0.0018962832 -0.00053205082 0.00044680784 -2000.1051 0 867500 -2000.1051 -2000.1051 3.1167287e-06 -1.3533459e-06 7.7076805e-06 2.9958514e-06 -2000.1051 0 867600 -2000.1051 -2000.1051 -2.6668442e-07 -4.2429903e-07 -9.0421958e-07 5.2846534e-07 -2000.1051 0 867628 -2000.1051 -2000.1051 -1.2642099e-07 -1.4081525e-07 -9.0002952e-08 -1.4844477e-07 -2000.1051 0 Loop time of 2.46663 on 1 procs for 873 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 = -2000.08623572 -2000.10512416 -2000.10512416 Force two-norm initial, final = 8.19417 1.78704e-10 Force max component initial, final = 7.23799 1.0674e-10 Final line search alpha, max atom move = 1 1.0674e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8547 | 1.8547 | 1.8547 | 0.0 | 75.19 Neigh | 0.28847 | 0.28847 | 0.28847 | 0.0 | 11.69 Comm | 0.12273 | 0.12273 | 0.12273 | 0.0 | 4.98 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.04 Other | | 0.1996 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 136 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867628 -1999.7612 -1999.7612 2421.7897 -1661.692 2166.1119 6760.9491 -1999.7612 0 867700 -1999.7697 -1999.7697 -482.17672 -366.91002 -367.21832 -712.40183 -1999.7697 0 867800 -1999.7698 -1999.7698 -49.299904 -127.36691 27.743993 -48.276795 -1999.7698 0 867900 -1999.7698 -1999.7698 -4.8759593 -9.9318688 0.7205484 -5.4165576 -1999.7698 0 868000 -1999.7698 -1999.7698 -0.47655898 -1.0202685 2.0280184 -2.4374269 -1999.7698 0 868100 -1999.7698 -1999.7698 0.0010624633 0.070567431 0.30108122 -0.36846126 -1999.7698 0 868200 -1999.7698 -1999.7698 0.015934849 0.023231974 -0.039751101 0.064323674 -1999.7698 0 868300 -1999.7698 -1999.7698 -0.00082202492 -0.0010681508 -0.00078495987 -0.00061296404 -1999.7698 0 868400 -1999.7698 -1999.7698 -2.800658e-06 -4.1648003e-06 -3.4535797e-06 -7.8359409e-07 -1999.7698 0 868434 -1999.7698 -1999.7698 -1.6327237e-07 -3.9748859e-07 2.7302317e-07 -3.6535167e-07 -1999.7698 0 Loop time of 2.08656 on 1 procs for 806 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 = -1999.76117649 -1999.76982678 -1999.76982678 Force two-norm initial, final = 5.50379 4.37022e-10 Force max component initial, final = 4.86249 2.85921e-10 Final line search alpha, max atom move = 1 2.85921e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7046 | 1.7046 | 1.7046 | 0.0 | 81.69 Neigh | 0.15536 | 0.15536 | 0.15536 | 0.0 | 7.45 Comm | 0.085222 | 0.085222 | 0.085222 | 0.0 | 4.08 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.04 Other | | 0.1403 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 137 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868434 -1999.6057 -1999.6057 1192.88 -697.10041 1079.806 3195.9342 -1999.6057 0 868500 -1999.6077 -1999.6077 -33.405593 -25.33771 -40.426915 -34.452153 -1999.6077 0 868600 -1999.6077 -1999.6077 22.861384 14.835684 -6.8346054 60.583072 -1999.6077 0 868700 -1999.6077 -1999.6077 4.9625716 9.6963134 -0.22998517 5.4213864 -1999.6077 0 868800 -1999.6077 -1999.6077 -0.41094525 0.11954545 -0.41515607 -0.93722514 -1999.6077 0 868816 -1999.6077 -1999.6077 -0.018826078 0.27389368 -0.14670135 -0.18367057 -1999.6077 0 Loop time of 1.45007 on 1 procs for 382 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 = -1999.60565986 -1999.60773221 -1999.60773221 Force two-norm initial, final = 2.60623 0.000463275 Force max component initial, final = 2.29881 0.000197025 Final line search alpha, max atom move = 1 0.000197025 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0287 | 1.0287 | 1.0287 | 0.0 | 70.94 Neigh | 0.24608 | 0.24608 | 0.24608 | 0.0 | 16.97 Comm | 0.07331 | 0.07331 | 0.07331 | 0.0 | 5.06 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.03 Other | | 0.1015 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868816 -1999.6223 -1999.6223 -43.789667 67.403192 -14.27203 -184.50016 -1999.6223 0 868900 -1999.6223 -1999.6223 2.4429542 -1.7766506 4.4825622 4.6229511 -1999.6223 0 869000 -1999.6223 -1999.6223 -0.047862417 -0.3376996 0.028310658 0.16580169 -1999.6223 0 869100 -1999.6223 -1999.6223 -0.029578268 0.029281904 -0.04120295 -0.076813758 -1999.6223 0 869200 -1999.6223 -1999.6223 0.039156391 0.046833541 0.038115421 0.032520212 -1999.6223 0 869300 -1999.6223 -1999.6223 1.7004787e-06 1.9683076e-06 1.6327555e-06 1.500373e-06 -1999.6223 0 869335 -1999.6223 -1999.6223 -8.060628e-07 -1.5740503e-06 1.2041659e-06 -2.048304e-06 -1999.6223 0 Loop time of 1.58832 on 1 procs for 519 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 = -1999.62226873 -1999.6222775 -1999.6222775 Force two-norm initial, final = 0.151224 2.11994e-09 Force max component initial, final = 0.132718 1.47342e-09 Final line search alpha, max atom move = 1 1.47342e-09 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3417 | 1.3417 | 1.3417 | 0.0 | 84.47 Neigh | 0.057836 | 0.057836 | 0.057836 | 0.0 | 3.64 Comm | 0.071547 | 0.071547 | 0.071547 | 0.0 | 4.50 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.03 Other | | 0.1166 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 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 : 869335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869335 -1999.8106 -1999.8106 -1427.4715 715.46938 -1198.5123 -3799.3714 -1999.8106 0 869400 -1999.8132 -1999.8132 -75.386553 -133.90218 28.676138 -120.93362 -1999.8132 0 869500 -1999.8133 -1999.8133 -6.7410709 -6.4848942 -4.9357342 -8.8025844 -1999.8133 0 869600 -1999.8133 -1999.8133 -6.6918651 -1.4416022 -9.9285769 -8.7054163 -1999.8133 0 869700 -1999.8133 -1999.8133 -0.48647407 -0.34923231 -0.042141839 -1.068048 -1999.8133 0 869800 -1999.8133 -1999.8133 0.011929768 0.14907892 -0.21185746 0.098567848 -1999.8133 0 869840 -1999.8133 -1999.8133 0.0089528996 0.041428614 -0.004946144 -0.0096237711 -1999.8133 0 Loop time of 1.76493 on 1 procs for 505 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 = -1999.81059507 -1999.81330247 -1999.81330247 Force two-norm initial, final = 3.04785 6.46604e-05 Force max component initial, final = 2.73302 2.97984e-05 Final line search alpha, max atom move = 1 2.97984e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3499 | 1.3499 | 1.3499 | 0.0 | 76.48 Neigh | 0.16489 | 0.16489 | 0.16489 | 0.0 | 9.34 Comm | 0.087903 | 0.087903 | 0.087903 | 0.0 | 4.98 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.03 Other | | 0.1616 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 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 : 869840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869840 -2000.1666 -2000.1666 -2378.958 1794.3982 -2168.0431 -6763.2292 -2000.1666 0 869900 -2000.1758 -2000.1758 -445.72151 -772.97168 -472.06089 -92.131944 -2000.1758 0 870000 -2000.1761 -2000.1761 6.3401249 8.6763672 10.146593 0.19741415 -2000.1761 0 870100 -2000.1761 -2000.1761 -0.80064114 -1.4043427 -1.3640942 0.36651344 -2000.1761 0 870200 -2000.1761 -2000.1761 0.013618044 -1.3606265 1.060451 0.34102964 -2000.1761 0 870300 -2000.1761 -2000.1761 -4.027783e-05 0.00019766464 -0.00046252128 0.00014402315 -2000.1761 0 870400 -2000.1761 -2000.1761 -3.7862632e-05 -3.9516776e-05 -5.8364732e-05 -1.5706389e-05 -2000.1761 0 870487 -2000.1761 -2000.1761 -1.5940344e-07 -6.6238187e-07 1.6352615e-08 1.6781894e-07 -2000.1761 0 Loop time of 2.02447 on 1 procs for 647 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 = -2000.16658513 -2000.17605901 -2000.17605901 Force two-norm initial, final = 5.53203 6.47812e-10 Force max component initial, final = 4.86466 4.76358e-10 Final line search alpha, max atom move = 1 4.76358e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5575 | 1.5575 | 1.5575 | 0.0 | 76.93 Neigh | 0.24714 | 0.24714 | 0.24714 | 0.0 | 12.21 Comm | 0.060699 | 0.060699 | 0.060699 | 0.0 | 3.00 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.04 Other | | 0.1582 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870487 -2000.6778 -2000.6778 -3606.1138 2272.663 -3253.7407 -9837.2636 -2000.6778 0 870500 -2000.6939 -2000.6939 290.65286 1023.5134 417.49216 -569.04703 -2000.6939 0 870600 -2000.6973 -2000.6973 -129.70137 200.27817 -157.0953 -432.28698 -2000.6973 0 870700 -2000.6974 -2000.6974 -49.319207 -51.703482 -72.470635 -23.783502 -2000.6974 0 870800 -2000.6974 -2000.6974 2.2728957 -10.735346 1.301992 16.252041 -2000.6974 0 870900 -2000.6974 -2000.6974 0.63747907 0.94272937 -1.4361043 2.4058122 -2000.6974 0 871000 -2000.6974 -2000.6974 0.015287338 0.034872787 0.061187361 -0.050198135 -2000.6974 0 871100 -2000.6974 -2000.6974 0.00076940574 -0.0012693136 0.002441189 0.0011363419 -2000.6974 0 871200 -2000.6974 -2000.6974 2.7814275e-07 -3.450489e-09 4.8844628e-07 3.4943246e-07 -2000.6974 0 871218 -2000.6974 -2000.6974 4.5655307e-07 6.9709455e-07 5.9956886e-07 7.2995791e-08 -2000.6974 0 Loop time of 1.90333 on 1 procs for 731 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 = -2000.67782472 -2000.69737312 -2000.69737312 Force two-norm initial, final = 8.00019 9.52321e-10 Force max component initial, final = 7.07485 5.0122e-10 Final line search alpha, max atom move = 1 5.0122e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.46 | 1.46 | 1.46 | 0.0 | 76.71 Neigh | 0.22742 | 0.22742 | 0.22742 | 0.0 | 11.95 Comm | 0.056839 | 0.056839 | 0.056839 | 0.0 | 2.99 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.04 Other | | 0.158 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 164 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871218 -2001.3204 -2001.3204 -4395.7168 3110.557 -4241.7249 -12055.982 -2001.3204 0 871300 -2001.3505 -2001.3505 -135.89195 -554.79621 -54.899761 202.02011 -2001.3505 0 871400 -2001.3506 -2001.3506 1.8777959 -9.1323806 -5.0377366 19.803505 -2001.3506 0 871500 -2001.3506 -2001.3506 42.734346 21.223294 53.716246 53.263499 -2001.3506 0 871600 -2001.3506 -2001.3506 -7.2194428 -3.4906733 -16.835808 -1.3318473 -2001.3506 0 871700 -2001.3506 -2001.3506 -0.84317201 -0.71915388 -0.98393948 -0.82642267 -2001.3506 0 871790 -2001.3506 -2001.3506 0.52215926 0.79578682 0.37460518 0.39608578 -2001.3506 0 Loop time of 1.47782 on 1 procs for 572 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 = -2001.32044557 -2001.35062685 -2001.35062685 Force two-norm initial, final = 9.9178 0.000700731 Force max component initial, final = 8.66891 0.000572032 Final line search alpha, max atom move = 1 0.000572032 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99747 | 0.99747 | 0.99747 | 0.0 | 67.50 Neigh | 0.25839 | 0.25839 | 0.25839 | 0.0 | 17.48 Comm | 0.070401 | 0.070401 | 0.070401 | 0.0 | 4.76 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.04 Other | | 0.1508 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 158 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871790 -2002.0476 -2002.0476 -4991.0785 3839.9266 -5212.8276 -13600.334 -2002.0476 0 871800 -2002.0765 -2002.0765 866.70041 4626.514 -7672.5667 5646.1539 -2002.0765 0 871900 -2002.0858 -2002.0858 19.053906 -118.30497 110.26808 65.198615 -2002.0858 0 872000 -2002.0859 -2002.0859 -0.83830193 -4.0750603 11.588942 -10.028788 -2002.0859 0 872100 -2002.0859 -2002.0859 19.54581 8.8026213 52.168 -2.3331904 -2002.0859 0 872200 -2002.0859 -2002.0859 -0.79282002 -1.1734478 -3.3945288 2.1895166 -2002.0859 0 872300 -2002.0859 -2002.0859 0.0086961474 -0.019135265 0.072411568 -0.027187861 -2002.0859 0 872335 -2002.0859 -2002.0859 -0.070607025 -0.04608024 -0.12646603 -0.039274801 -2002.0859 0 Loop time of 1.78373 on 1 procs for 545 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 = -2002.04761179 -2002.08590807 -2002.08590807 Force two-norm initial, final = 11.3318 0.000102299 Force max component initial, final = 9.77718 9.08999e-05 Final line search alpha, max atom move = 1 9.08999e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2132 | 1.2132 | 1.2132 | 0.0 | 68.01 Neigh | 0.32759 | 0.32759 | 0.32759 | 0.0 | 18.37 Comm | 0.074763 | 0.074763 | 0.074763 | 0.0 | 4.19 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.04 Other | | 0.1674 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 190 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872335 -2002.7802 -2002.7802 -4899.0135 4769.6595 -6046.2637 -13420.436 -2002.7802 0 872400 -2002.8174 -2002.8174 9.0817832 80.874676 172.54499 -226.17432 -2002.8174 0 872500 -2002.8182 -2002.8182 1.7703394 -8.7292277 -6.1595434 20.199789 -2002.8182 0 872600 -2002.8182 -2002.8182 2.8827228 13.144549 -6.5642067 2.0678265 -2002.8182 0 872700 -2002.8182 -2002.8182 -14.472419 -26.525864 -7.6859429 -9.2054504 -2002.8182 0 872800 -2002.8182 -2002.8182 0.99829204 1.0849136 0.45828673 1.4516758 -2002.8182 0 872900 -2002.8182 -2002.8182 0.18283359 0.16625306 0.29038979 0.091857915 -2002.8182 0 873000 -2002.8182 -2002.8182 0.31502055 0.39842803 0.2774297 0.26920393 -2002.8182 0 873100 -2002.8182 -2002.8182 -0.00018476181 0.00025950619 -3.7435892e-05 -0.00077635572 -2002.8182 0 873200 -2002.8182 -2002.8182 -8.6354866e-07 -3.1189258e-05 4.2022947e-05 -1.3424335e-05 -2002.8182 0 873300 -2002.8182 -2002.8182 1.0432356e-07 -4.7391338e-08 5.8662676e-09 3.5449574e-07 -2002.8182 0 873309 -2002.8182 -2002.8182 -3.2601801e-08 5.4691548e-08 -3.3883789e-08 -1.1861316e-07 -2002.8182 0 Loop time of 4.07698 on 1 procs for 974 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 = -2002.78020856 -2002.81820849 -2002.81820849 Force two-norm initial, final = 11.6055 3.92701e-10 Force max component initial, final = 9.64542 8.52539e-11 Final line search alpha, max atom move = 1 8.52539e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9507 | 2.9507 | 2.9507 | 0.0 | 72.38 Neigh | 0.51839 | 0.51839 | 0.51839 | 0.0 | 12.72 Comm | 0.17373 | 0.17373 | 0.17373 | 0.0 | 4.26 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.0012596 | 0.0012596 | 0.0012596 | 0.0 | 0.03 Other | | 0.4326 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 200 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873309 -2003.3875 -2003.3875 -3918.3422 5656.3104 -6648.6871 -10762.65 -2003.3875 0 873400 -2003.413 -2003.413 185.20544 31.606169 388.4362 135.57394 -2003.413 0 873500 -2003.4131 -2003.4131 -42.10551 -80.387849 22.070718 -67.999398 -2003.4131 0 873600 -2003.4131 -2003.4131 -13.307956 -35.035279 -9.9071721 5.0185815 -2003.4131 0 873700 -2003.4131 -2003.4131 -2.6767274 -2.8503708 -1.9989751 -3.1808362 -2003.4131 0 873800 -2003.4131 -2003.4131 -0.025070818 0.10839256 -0.044191175 -0.13941384 -2003.4131 0 873900 -2003.4131 -2003.4131 0.00013917604 0.012371461 -0.00086032285 -0.01109361 -2003.4131 0 874000 -2003.4131 -2003.4131 0.0032779301 0.0010487588 0.0039916404 0.0047933911 -2003.4131 0 874100 -2003.4131 -2003.4131 -1.8145909e-07 8.6977456e-08 -3.1571343e-07 -3.156413e-07 -2003.4131 0 874122 -2003.4131 -2003.4131 -1.2841241e-07 -1.3621587e-07 1.557232e-07 -4.0474455e-07 -2003.4131 0 Loop time of 3.49077 on 1 procs for 813 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 = -2003.38750411 -2003.41312973 -2003.41312973 Force two-norm initial, final = 10.323 3.91624e-10 Force max component initial, final = 7.73336 2.90841e-10 Final line search alpha, max atom move = 1 2.90841e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5601 | 2.5601 | 2.5601 | 0.0 | 73.34 Neigh | 0.49161 | 0.49161 | 0.49161 | 0.0 | 14.08 Comm | 0.11307 | 0.11307 | 0.11307 | 0.0 | 3.24 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.03 Other | | 0.3247 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 200 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874122 -2003.69 -2003.69 -1857.2916 6508.4661 -6810.6547 -5269.6861 -2003.69 0 874200 -2003.6969 -2003.6969 -2.9969471 -58.391857 -19.965174 69.36619 -2003.6969 0 874300 -2003.697 -2003.697 1.1563399 1.3114003 1.3036825 0.85393692 -2003.697 0 874400 -2003.697 -2003.697 -3.4765158 -9.1782279 -4.4456402 3.1943208 -2003.697 0 874500 -2003.697 -2003.697 1.6677716 1.644364 -0.18845268 3.5474033 -2003.697 0 874600 -2003.697 -2003.697 -0.0078575286 0.0013115249 -0.010320512 -0.014563599 -2003.697 0 874676 -2003.697 -2003.697 -0.00060457982 -0.0033630834 -0.00092661825 0.0024759622 -2003.697 0 Loop time of 2.33629 on 1 procs for 554 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 = -2003.69001554 -2003.6970249 -2003.6970249 Force two-norm initial, final = 7.86994 3.16077e-06 Force max component initial, final = 4.89279 2.41523e-06 Final line search alpha, max atom move = 1 2.41523e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5903 | 1.5903 | 1.5903 | 0.0 | 68.07 Neigh | 0.34954 | 0.34954 | 0.34954 | 0.0 | 14.96 Comm | 0.16297 | 0.16297 | 0.16297 | 0.0 | 6.98 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.03 Other | | 0.2325 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874676 -2003.5019 -2003.5019 1391.0131 7041.2327 -6376.0423 3507.8489 -2003.5019 0 874700 -2003.5052 -2003.5052 -13.15121 144.48789 11.884885 -195.82641 -2003.5052 0 874800 -2003.5054 -2003.5054 -11.330321 -21.142035 -14.043559 1.1946321 -2003.5054 0 874900 -2003.5054 -2003.5054 0.43906264 3.820239 -6.3982397 3.8951886 -2003.5054 0 875000 -2003.5054 -2003.5054 -0.065125235 0.5148927 -0.30344592 -0.40682248 -2003.5054 0 875100 -2003.5054 -2003.5054 -0.047829998 -0.1414238 0.0074567934 -0.0095229837 -2003.5054 0 875200 -2003.5054 -2003.5054 -0.0012009613 0.0024049914 -0.0030255469 -0.0029823284 -2003.5054 0 875300 -2003.5054 -2003.5054 -4.0649614e-06 -2.7722298e-05 5.2451198e-05 -3.6923785e-05 -2003.5054 0 875357 -2003.5054 -2003.5054 8.627035e-07 9.7967044e-08 1.9053814e-06 5.8476203e-07 -2003.5054 0 Loop time of 2.76454 on 1 procs for 681 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 = -2003.50189343 -2003.50542633 -2003.50542633 Force two-norm initial, final = 7.3288 2.36711e-09 Force max component initial, final = 5.058 1.36911e-09 Final line search alpha, max atom move = 1 1.36911e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0527 | 2.0527 | 2.0527 | 0.0 | 74.25 Neigh | 0.30735 | 0.30735 | 0.30735 | 0.0 | 11.12 Comm | 0.082619 | 0.082619 | 0.082619 | 0.0 | 2.99 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.03 Other | | 0.3208 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 126 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 : 875357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875357 -2002.7259 -2002.7259 5330.5496 6876.7395 -5379.8367 14494.746 -2002.7259 0 875400 -2002.7652 -2002.7652 475.41715 393.77301 1141.5908 -109.11236 -2002.7652 0 875500 -2002.7669 -2002.7669 -198.62438 -122.885 -169.52848 -303.45966 -2002.7669 0 875600 -2002.7669 -2002.7669 12.428994 17.850262 -8.7051323 28.141852 -2002.7669 0 875700 -2002.7669 -2002.7669 1.1728516 -4.2914251 -1.5453825 9.3553625 -2002.7669 0 875800 -2002.7669 -2002.7669 0.030641393 0.25805565 -0.21549651 0.049365029 -2002.7669 0 875900 -2002.7669 -2002.7669 -8.9417197e-05 0.00014972914 8.5121353e-05 -0.00050310209 -2002.7669 0 876000 -2002.7669 -2002.7669 -0.00011252236 -5.9369206e-05 -0.00045942381 0.00018122595 -2002.7669 0 876100 -2002.7669 -2002.7669 -3.010548e-07 8.1269232e-07 -2.3602748e-06 6.4441804e-07 -2002.7669 0 876154 -2002.7669 -2002.7669 -4.8313084e-08 -2.5851442e-08 -1.0145695e-07 -1.763086e-08 -2002.7669 0 Loop time of 3.37448 on 1 procs for 797 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 = -2002.72585517 -2002.76692753 -2002.76692753 Force two-norm initial, final = 12.7048 1.69245e-10 Force max component initial, final = 10.4128 7.29164e-11 Final line search alpha, max atom move = 1 7.29164e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3972 | 2.3972 | 2.3972 | 0.0 | 71.04 Neigh | 0.45462 | 0.45462 | 0.45462 | 0.0 | 13.47 Comm | 0.094245 | 0.094245 | 0.094245 | 0.0 | 2.79 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.03 Other | | 0.4271 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 176 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876154 -2001.4401 -2001.4401 9081.8545 6014.9914 -3978.2873 25208.859 -2001.4401 0 876200 -2001.549 -2001.549 129.09893 741.57366 -673.59759 319.32071 -2001.549 0 876300 -2001.5549 -2001.5549 -33.937592 90.993169 -72.991192 -119.81475 -2001.5549 0 876400 -2001.555 -2001.555 47.272696 36.842733 45.935107 59.040249 -2001.555 0 876500 -2001.555 -2001.555 16.2024 12.957629 -1.6942102 37.343782 -2001.555 0 876600 -2001.555 -2001.555 -0.059673162 1.1702575 -0.77195032 -0.57732667 -2001.555 0 876700 -2001.555 -2001.555 -0.33957685 -0.12974297 -1.7352595 0.84627191 -2001.555 0 876800 -2001.555 -2001.555 0.10129491 0.063853659 0.15016643 0.089864648 -2001.555 0 876900 -2001.555 -2001.555 0.00015250126 -5.6723708e-05 0.00053164558 -1.7418098e-05 -2001.555 0 876992 -2001.555 -2001.555 -9.7306723e-08 5.1805611e-09 -1.4677594e-06 1.1706587e-06 -2001.555 0 Loop time of 3.58169 on 1 procs for 838 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 = -2001.44008853 -2001.55503118 -2001.55503118 Force two-norm initial, final = 19.8908 2.08302e-09 Force max component initial, final = 18.1139 1.05521e-09 Final line search alpha, max atom move = 1 1.05521e-09 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6386 | 2.6386 | 2.6386 | 0.0 | 73.67 Neigh | 0.44253 | 0.44253 | 0.44253 | 0.0 | 12.36 Comm | 0.10349 | 0.10349 | 0.10349 | 0.0 | 2.89 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.03 Other | | 0.3957 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 209 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876992 -1999.8571 -1999.8571 11692.317 4468.1676 -2618.3488 33227.132 -1999.8571 0 877000 -1999.9897 -1999.9897 -7904.7264 -16358.883 -5364.9928 -1990.3035 -1999.9897 0 877100 -2000.0435 -2000.0435 -198.11992 -222.98633 -230.67597 -140.69745 -2000.0435 0 877200 -2000.0442 -2000.0442 -127.10212 -247.06456 -45.595761 -88.646053 -2000.0442 0 877300 -2000.0442 -2000.0442 -45.603239 -105.77513 -48.772327 17.737739 -2000.0442 0 877400 -2000.0442 -2000.0442 -0.35472115 -0.030420321 -2.8685968 1.8348536 -2000.0442 0 877500 -2000.0442 -2000.0442 -0.072293987 3.9194688 -7.1981165 3.0617658 -2000.0442 0 877600 -2000.0442 -2000.0442 -0.58247021 -1.26846 -2.3735881 1.8946374 -2000.0442 0 877700 -2000.0442 -2000.0442 -0.0016221565 -0.06599224 0.048803664 0.012322107 -2000.0442 0 877800 -2000.0442 -2000.0442 0.0034092886 0.0034071094 0.0027442365 0.0040765198 -2000.0442 0 877900 -2000.0442 -2000.0442 3.9503087e-06 9.8796573e-06 6.2428744e-06 -4.2716055e-06 -2000.0442 0 878000 -2000.0442 -2000.0442 2.5026308e-07 9.7593076e-08 3.3345031e-07 3.1974587e-07 -2000.0442 0 878037 -2000.0442 -2000.0442 -4.3730439e-07 -3.6340216e-07 -1.6223228e-07 -7.8627872e-07 -2000.0442 0 Loop time of 4.43327 on 1 procs for 1045 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 = -1999.85713427 -2000.04421211 -2000.04421211 Force two-norm initial, final = 25.5505 6.41523e-10 Force max component initial, final = 23.8851 5.65148e-10 Final line search alpha, max atom move = 1 5.65148e-10 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2613 | 3.2613 | 3.2613 | 0.0 | 73.56 Neigh | 0.633 | 0.633 | 0.633 | 0.0 | 14.28 Comm | 0.14426 | 0.14426 | 0.14426 | 0.0 | 3.25 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.01 Modify | 0.0014684 | 0.0014684 | 0.0014684 | 0.0 | 0.03 Other | | 0.393 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 246 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878037 -1998.1972 -1998.1972 12785.626 2740.1095 -1532.5158 37149.283 -1998.1972 0 878100 -1998.4184 -1998.4184 -244.24105 -474.66693 -19.318352 -238.73787 -1998.4184 0 878200 -1998.4218 -1998.4218 -71.522033 38.019799 -180.46316 -72.12274 -1998.4218 0 878300 -1998.4219 -1998.4219 -13.284071 -51.688714 17.045437 -5.2089359 -1998.4219 0 878400 -1998.4219 -1998.4219 -2.7404392 -2.6363148 -1.8032366 -3.7817663 -1998.4219 0 878500 -1998.4219 -1998.4219 5.6904057 6.2697239 3.6154438 7.1860495 -1998.4219 0 878600 -1998.4219 -1998.4219 0.53794138 6.0182568 6.5266087 -10.931041 -1998.4219 0 878700 -1998.4219 -1998.4219 -0.24818459 -0.31490663 -0.41434135 -0.015305787 -1998.4219 0 878800 -1998.4219 -1998.4219 0.28863325 0.13249183 -0.26149297 0.99490088 -1998.4219 0 878900 -1998.4219 -1998.4219 -0.00027238124 -0.001600416 -0.0014829086 0.0022661809 -1998.4219 0 879000 -1998.4219 -1998.4219 9.7165113e-05 0.0003026517 0.00011829844 -0.00012945481 -1998.4219 0 879033 -1998.4219 -1998.4219 9.7440803e-05 4.6327704e-05 0.00024442697 1.5677333e-06 -1998.4219 0 Loop time of 4.17308 on 1 procs for 996 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 = -1998.19719732 -1998.42186906 -1998.42186906 Force two-norm initial, final = 28.3286 1.8036e-07 Force max component initial, final = 26.7186 1.75898e-07 Final line search alpha, max atom move = 1 1.75898e-07 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0129 | 3.0129 | 3.0129 | 0.0 | 72.20 Neigh | 0.60214 | 0.60214 | 0.60214 | 0.0 | 14.43 Comm | 0.18891 | 0.18891 | 0.18891 | 0.0 | 4.53 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.0012815 | 0.0012815 | 0.0012815 | 0.0 | 0.03 Other | | 0.3675 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 240 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879033 -1996.603 -1996.603 12691.753 1089.5086 -766.2441 37751.993 -1996.603 0 879100 -1996.8257 -1996.8257 -192.57496 -419.64658 -320.17949 162.1012 -1996.8257 0 879200 -1996.8291 -1996.8291 -153.01557 36.859219 -156.32487 -339.58106 -1996.8291 0 879300 -1996.8291 -1996.8291 51.295696 90.796553 40.94609 22.144443 -1996.8291 0 879400 -1996.8291 -1996.8291 1.8583868 -0.14977476 2.0983795 3.6265557 -1996.8291 0 879500 -1996.8291 -1996.8291 -0.3353751 -0.34346535 -1.0293572 0.36669723 -1996.8291 0 879600 -1996.8291 -1996.8291 0.42616085 1.0750439 -0.55134379 0.75478249 -1996.8291 0 879700 -1996.8291 -1996.8291 -0.56916035 -0.13254039 0.67174791 -2.2466886 -1996.8291 0 879800 -1996.8291 -1996.8291 0.022490379 -0.006727515 -0.034551281 0.10874993 -1996.8291 0 879900 -1996.8291 -1996.8291 0.0010680198 -0.00047672729 0.00094098478 0.0027398019 -1996.8291 0 880000 -1996.8291 -1996.8291 4.6441201e-05 0.00021323175 0.00020383933 -0.00027774747 -1996.8291 0 Loop time of 3.40675 on 1 procs for 967 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 = -1996.60304755 -1996.82913754 -1996.82913754 Force two-norm initial, final = 28.6799 3.28198e-07 Force max component initial, final = 27.1681 1.99866e-07 Final line search alpha, max atom move = 1 1.99866e-07 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5632 | 2.5632 | 2.5632 | 0.0 | 75.24 Neigh | 0.40818 | 0.40818 | 0.40818 | 0.0 | 11.98 Comm | 0.15121 | 0.15121 | 0.15121 | 0.0 | 4.44 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0012734 | 0.0012734 | 0.0012734 | 0.0 | 0.04 Other | | 0.2826 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 256 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880000 -1995.151 -1995.151 11887.029 10.824172 -286.80883 35937.073 -1995.151 0 880100 -1995.3521 -1995.3521 290.04246 208.15973 361.34022 300.62741 -1995.3521 0 880200 -1995.3531 -1995.3531 -94.72879 -72.516098 -108.14486 -103.52541 -1995.3531 0 880300 -1995.3531 -1995.3531 25.037276 2.739463 43.557066 28.8153 -1995.3531 0 880400 -1995.3531 -1995.3531 -2.498027 -2.6579688 -4.0643338 -0.77177844 -1995.3531 0 880500 -1995.3531 -1995.3531 -0.096859296 -0.052863843 -0.20900139 -0.028712653 -1995.3531 0 880542 -1995.3531 -1995.3531 0.14199097 0.19675662 0.060451906 0.16876438 -1995.3531 0 Loop time of 2.13196 on 1 procs for 542 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 = -1995.15098209 -1995.35308501 -1995.35308501 Force two-norm initial, final = 27.2598 0.000201282 Force max component initial, final = 25.878 0.000141783 Final line search alpha, max atom move = 1 0.000141783 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4091 | 1.4091 | 1.4091 | 0.0 | 66.10 Neigh | 0.42446 | 0.42446 | 0.42446 | 0.0 | 19.91 Comm | 0.098507 | 0.098507 | 0.098507 | 0.0 | 4.62 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.03 Other | | 0.199 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 189 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880542 -1993.8669 -1993.8669 10688.959 -744.95718 -43.958844 32855.793 -1993.8669 0 880600 -1994.0311 -1994.0311 311.90496 22.318196 778.3947 135.00199 -1994.0311 0 880700 -1994.0345 -1994.0345 -63.405871 -29.388612 -110.07451 -50.754493 -1994.0345 0 880800 -1994.0347 -1994.0347 3.8785268 11.184454 8.0967844 -7.645658 -1994.0347 0 880900 -1994.0347 -1994.0347 -9.2833524 1.3486878 -9.4198945 -19.77885 -1994.0347 0 881000 -1994.0347 -1994.0347 0.36473751 2.3832143 0.32406307 -1.6130649 -1994.0347 0 881100 -1994.0347 -1994.0347 -0.069511353 -0.079998066 -0.097928813 -0.03060718 -1994.0347 0 881200 -1994.0347 -1994.0347 -3.9147372e-05 -0.00031806453 8.8131274e-05 0.00011249115 -1994.0347 0 881300 -1994.0347 -1994.0347 7.5355396e-06 9.103229e-07 1.0951763e-05 1.0744533e-05 -1994.0347 0 881379 -1994.0347 -1994.0347 -8.2974275e-08 -9.32005e-08 -1.1003179e-07 -4.569054e-08 -1994.0347 0 Loop time of 3.11124 on 1 procs for 837 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.8668773 -1994.03469758 -1994.03469758 Force two-norm initial, final = 24.899 1.48073e-10 Force max component initial, final = 23.6733 7.93204e-11 Final line search alpha, max atom move = 1 7.93204e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2204 | 2.2204 | 2.2204 | 0.0 | 71.37 Neigh | 0.41923 | 0.41923 | 0.41923 | 0.0 | 13.47 Comm | 0.10038 | 0.10038 | 0.10038 | 0.0 | 3.23 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.04 Other | | 0.3698 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 155 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881379 -1993.883 -1993.883 1152.5578 348.30135 -382.80687 3492.1789 -1993.883 0 881400 -1993.8849 -1993.8849 64.621705 -487.52892 460.48484 220.90919 -1993.8849 0 881500 -1993.8851 -1993.8851 4.8423595 3.2358345 5.4065893 5.8846547 -1993.8851 0 881600 -1993.8851 -1993.8851 -0.23973855 6.9710047 -3.6522057 -4.0380146 -1993.8851 0 881700 -1993.8851 -1993.8851 -2.1979662 -1.1088336 -2.5277184 -2.9573466 -1993.8851 0 881800 -1993.8851 -1993.8851 -0.076236075 -0.046959021 -0.095202033 -0.086547172 -1993.8851 0 881900 -1993.8851 -1993.8851 -0.00047484727 0.00074244541 -0.00054627597 -0.0016207113 -1993.8851 0 882000 -1993.8851 -1993.8851 -4.7712531e-05 -5.9598842e-05 -0.00018813707 0.00010459832 -1993.8851 0 882100 -1993.8851 -1993.8851 3.5128879e-05 2.876686e-05 3.4569947e-05 4.204983e-05 -1993.8851 0 882186 -1993.8851 -1993.8851 3.7482275e-08 8.5845623e-08 5.2523575e-09 2.1348845e-08 -1993.8851 0 Loop time of 2.83471 on 1 procs for 807 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 = -1993.8829982 -1993.88512075 -1993.88512075 Force two-norm initial, final = 2.66868 1.03423e-10 Force max component initial, final = 2.51762 6.18926e-11 Final line search alpha, max atom move = 1 6.18926e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2077 | 2.2077 | 2.2077 | 0.0 | 77.88 Neigh | 0.18882 | 0.18882 | 0.18882 | 0.0 | 6.66 Comm | 0.17457 | 0.17457 | 0.17457 | 0.0 | 6.16 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.03 Other | | 0.2624 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882186 -1992.6119 -1992.6119 9371.3443 -1055.7931 17.132294 29152.694 -1992.6119 0 882200 -1992.7226 -1992.7226 2968.0059 1230.0664 -3676.4633 11350.415 -1992.7226 0 882300 -1992.7432 -1992.7432 63.027165 3.4002613 184.7839 0.8973307 -1992.7432 0 882400 -1992.7434 -1992.7434 -7.2574691 -17.174917 -47.278145 42.680656 -1992.7434 0 882500 -1992.7434 -1992.7434 -2.881207 0.95954005 -6.0215656 -3.5815955 -1992.7434 0 882600 -1992.7434 -1992.7434 -7.5063313 -13.060022 -0.52227724 -8.9366946 -1992.7434 0 882700 -1992.7434 -1992.7434 -0.79839367 -0.59259626 -1.3400007 -0.4625841 -1992.7434 0 882800 -1992.7434 -1992.7434 -0.84204182 -0.80965013 -1.0378987 -0.67857662 -1992.7434 0 882900 -1992.7434 -1992.7434 -0.028610974 -0.099312288 -0.097289832 0.1107692 -1992.7434 0 883000 -1992.7434 -1992.7434 -0.11411284 -0.19231443 -0.15411981 0.0040957135 -1992.7434 0 883100 -1992.7434 -1992.7434 -0.010300906 -0.039630506 -0.0025905577 0.011318346 -1992.7434 0 883200 -1992.7434 -1992.7434 -0.015273751 -0.046051275 0.02397568 -0.02374566 -1992.7434 0 883300 -1992.7434 -1992.7434 7.9530869e-05 -7.6406835e-05 0.00018723576 0.00012776368 -1992.7434 0 883381 -1992.7434 -1992.7434 -4.7660783e-09 -1.926139e-07 2.8441859e-08 1.498738e-07 -1992.7434 0 Loop time of 4.11523 on 1 procs for 1195 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.61186238 -1992.74339088 -1992.74339088 Force two-norm initial, final = 22.075 2.39885e-10 Force max component initial, final = 21.0185 1.38951e-10 Final line search alpha, max atom move = 1 1.38951e-10 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1983 | 3.1983 | 3.1983 | 0.0 | 77.72 Neigh | 0.38476 | 0.38476 | 0.38476 | 0.0 | 9.35 Comm | 0.15774 | 0.15774 | 0.15774 | 0.0 | 3.83 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.01 Modify | 0.0013504 | 0.0013504 | 0.0013504 | 0.0 | 0.03 Other | | 0.3727 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62482 ave 62482 max 62482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62482 Ave neighs/atom = 538.638 Neighbor list builds = 187 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883381 -1991.6819 -1991.6819 7835.7981 -1375.7477 46.172314 24836.97 -1991.6819 0 883400 -1991.7675 -1991.7675 -4468.3715 -4426.2965 -3924.7429 -5054.075 -1991.7675 0 883500 -1991.7782 -1991.7782 223.20993 -27.491022 -17.103058 714.22387 -1991.7782 0 883600 -1991.7785 -1991.7785 14.954367 -4.907833 36.696263 13.074672 -1991.7785 0 883700 -1991.7785 -1991.7785 3.0351819 5.0406911 0.79654834 3.2683064 -1991.7785 0 883800 -1991.7785 -1991.7785 -0.5325569 -1.3452063 -0.18533977 -0.067124665 -1991.7785 0 883900 -1991.7785 -1991.7785 -0.26934163 -0.44986558 0.11466393 -0.47282323 -1991.7785 0 884000 -1991.7785 -1991.7785 -0.01435777 -0.032620563 -0.01211816 0.0016654123 -1991.7785 0 884100 -1991.7785 -1991.7785 4.2717647e-05 7.3168795e-05 8.970363e-05 -3.4719484e-05 -1991.7785 0 884200 -1991.7785 -1991.7785 3.8036861e-07 -2.2568086e-07 1.4991643e-06 -1.3237766e-07 -1991.7785 0 884217 -1991.7785 -1991.7785 -3.5242266e-08 1.3516553e-08 -2.8568382e-08 -9.0674969e-08 -1991.7785 0 Loop time of 2.50505 on 1 procs for 836 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.68185971 -1991.77846561 -1991.77846561 Force two-norm initial, final = 18.8146 1.11698e-10 Force max component initial, final = 17.9162 6.54083e-11 Final line search alpha, max atom move = 1 6.54083e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7864 | 1.7864 | 1.7864 | 0.0 | 71.31 Neigh | 0.34687 | 0.34687 | 0.34687 | 0.0 | 13.85 Comm | 0.077229 | 0.077229 | 0.077229 | 0.0 | 3.08 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.04 Other | | 0.2933 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62482 ave 62482 max 62482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62482 Ave neighs/atom = 538.638 Neighbor list builds = 188 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884217 -1990.9157 -1990.9157 6416.4405 -1456.6918 108.04182 20597.971 -1990.9157 0 884300 -1990.9816 -1990.9816 40.933731 -72.009193 144.6131 50.197285 -1990.9816 0 884400 -1990.9829 -1990.9829 -12.443115 -8.8984319 -31.539933 3.1090215 -1990.9829 0 884500 -1990.9829 -1990.9829 -3.1623569 -6.9925289 -1.9607941 -0.53374781 -1990.9829 0 884600 -1990.9829 -1990.9829 0.71299831 0.3442911 0.063123653 1.7315802 -1990.9829 0 884700 -1990.9829 -1990.9829 0.76500334 0.64512561 0.68514922 0.96473518 -1990.9829 0 884710 -1990.9829 -1990.9829 0.52251251 0.72248469 0.19328421 0.65176864 -1990.9829 0 Loop time of 1.93769 on 1 procs for 493 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 = -1990.91566122 -1990.9828922 -1990.9828922 Force two-norm initial, final = 15.6103 0.00121702 Force max component initial, final = 14.865 0.000521618 Final line search alpha, max atom move = 1 0.000521618 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2587 | 1.2587 | 1.2587 | 0.0 | 64.96 Neigh | 0.42243 | 0.42243 | 0.42243 | 0.0 | 21.80 Comm | 0.088581 | 0.088581 | 0.088581 | 0.0 | 4.57 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.03 Other | | 0.1673 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62474 ave 62474 max 62474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62474 Ave neighs/atom = 538.569 Neighbor list builds = 172 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884710 -1990.3047 -1990.3047 5110.1342 -1298.086 139.29703 16489.191 -1990.3047 0 884800 -1990.3476 -1990.3476 -162.9131 -203.56535 -207.73607 -77.437872 -1990.3476 0 884900 -1990.3483 -1990.3483 18.107098 -2.4398202 114.96209 -58.200976 -1990.3483 0 885000 -1990.3483 -1990.3483 9.8049901 12.347777 -0.89225484 17.959448 -1990.3483 0 885100 -1990.3483 -1990.3483 0.10243866 0.62094128 -4.2249948 3.9113695 -1990.3483 0 885200 -1990.3483 -1990.3483 -2.3857491 -1.47332 1.0475204 -6.7314477 -1990.3483 0 885300 -1990.3483 -1990.3483 -0.097320685 -1.2430374 1.0449889 -0.093913569 -1990.3483 0 885400 -1990.3483 -1990.3483 0.12268703 0.61366419 -0.30367904 0.058075922 -1990.3483 0 885447 -1990.3483 -1990.3483 0.0064599773 0.091057026 -0.037259091 -0.034418003 -1990.3483 0 Loop time of 2.37643 on 1 procs for 737 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.30465434 -1990.34830059 -1990.34830059 Force two-norm initial, final = 12.4983 7.58581e-05 Force max component initial, final = 11.9044 6.5761e-05 Final line search alpha, max atom move = 1 6.5761e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7626 | 1.7626 | 1.7626 | 0.0 | 74.17 Neigh | 0.27786 | 0.27786 | 0.27786 | 0.0 | 11.69 Comm | 0.085715 | 0.085715 | 0.085715 | 0.0 | 3.61 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.04 Other | | 0.2493 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 168 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 : 885447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885447 -1989.8407 -1989.8407 3829.8195 -1037.4643 14.392348 12512.53 -1989.8407 0 885500 -1989.8651 -1989.8651 430.53876 1270.1736 -43.239013 64.681729 -1989.8651 0 885600 -1989.8662 -1989.8662 26.846454 -43.43443 -44.534054 168.50785 -1989.8662 0 885700 -1989.8662 -1989.8662 -3.8407021 -27.842745 9.3857281 6.9349103 -1989.8662 0 885800 -1989.8662 -1989.8662 20.075625 3.4296532 38.547565 18.249657 -1989.8662 0 885900 -1989.8662 -1989.8662 0.50923206 0.20427543 1.4842796 -0.16085882 -1989.8662 0 886000 -1989.8662 -1989.8662 0.49197756 1.5543042 1.1655516 -1.243923 -1989.8662 0 886100 -1989.8662 -1989.8662 -0.54033224 0.088410132 -0.30776223 -1.4016446 -1989.8662 0 886200 -1989.8662 -1989.8662 0.063109227 -0.044576906 0.13227903 0.10162555 -1989.8662 0 886300 -1989.8662 -1989.8662 5.5060628e-05 -0.00077497572 -0.00052359179 0.0014637494 -1989.8662 0 886400 -1989.8662 -1989.8662 1.3738177e-06 2.9128256e-06 -8.3711556e-07 2.045743e-06 -1989.8662 0 886500 -1989.8662 -1989.8662 9.7976763e-07 -1.8200931e-06 3.2107664e-06 1.5486296e-06 -1989.8662 0 886586 -1989.8662 -1989.8662 6.9926065e-08 4.734154e-08 8.4046606e-08 7.8390048e-08 -1989.8662 0 Loop time of 3.11183 on 1 procs for 1139 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.84067675 -1989.8662207 -1989.8662207 Force two-norm initial, final = 9.48377 1.1327e-10 Force max component initial, final = 9.03623 6.07095e-11 Final line search alpha, max atom move = 1 6.07095e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3148 | 2.3148 | 2.3148 | 0.0 | 74.39 Neigh | 0.31724 | 0.31724 | 0.31724 | 0.0 | 10.19 Comm | 0.10362 | 0.10362 | 0.10362 | 0.0 | 3.33 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0013299 | 0.0013299 | 0.0013299 | 0.0 | 0.04 Other | | 0.3746 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62442 ave 62442 max 62442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62442 Ave neighs/atom = 538.293 Neighbor list builds = 168 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886586 -1989.5172 -1989.5172 2593.584 -854.5637 41.492131 8593.8235 -1989.5172 0 886600 -1989.5273 -1989.5273 -1641.1704 -428.16229 -3763.2194 -732.12942 -1989.5273 0 886700 -1989.5296 -1989.5296 43.167452 -114.00164 137.99316 105.51084 -1989.5296 0 886800 -1989.5296 -1989.5296 1.9515072 1.8954048 2.4693604 1.4897563 -1989.5296 0 886900 -1989.5296 -1989.5296 -0.2861185 -3.2627219 -0.23604961 2.640416 -1989.5296 0 887000 -1989.5296 -1989.5296 -0.38814301 0.40338149 -2.9630577 1.3952472 -1989.5296 0 887100 -1989.5296 -1989.5296 0.28364326 0.095961829 0.78211135 -0.027143405 -1989.5296 0 887200 -1989.5296 -1989.5296 0.000470865 -0.0020742995 0.0043188709 -0.00083197641 -1989.5296 0 887300 -1989.5296 -1989.5296 -6.8990184e-06 -1.334859e-05 -0.00013519194 0.00012784347 -1989.5296 0 887365 -1989.5296 -1989.5296 7.1370155e-08 -2.5385003e-07 5.035055e-07 -3.5545003e-08 -1989.5296 0 Loop time of 2.34019 on 1 procs for 779 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 = -1989.51718194 -1989.52959517 -1989.52959517 Force two-norm initial, final = 6.52723 4.80829e-10 Force max component initial, final = 6.20774 3.63761e-10 Final line search alpha, max atom move = 1 3.63761e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7857 | 1.7857 | 1.7857 | 0.0 | 76.31 Neigh | 0.25918 | 0.25918 | 0.25918 | 0.0 | 11.08 Comm | 0.086335 | 0.086335 | 0.086335 | 0.0 | 3.69 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.04 Other | | 0.2079 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62474 ave 62474 max 62474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62474 Ave neighs/atom = 538.569 Neighbor list builds = 144 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887365 -1989.3296 -1989.3296 1458.1586 -502.58756 -41.826014 4918.8895 -1989.3296 0 887400 -1989.3336 -1989.3336 -296.92635 -161.08962 -469.09487 -260.59456 -1989.3336 0 887500 -1989.3338 -1989.3338 -34.994881 -56.621993 38.462035 -86.824683 -1989.3338 0 887600 -1989.3338 -1989.3338 1.7408389 3.3293944 -0.46617045 2.3592926 -1989.3338 0 887700 -1989.3338 -1989.3338 0.23837573 9.8475152e-05 0.36069499 0.35433371 -1989.3338 0 887800 -1989.3338 -1989.3338 0.063277114 0.11330411 0.013645459 0.062881777 -1989.3338 0 887896 -1989.3338 -1989.3338 4.5618175e-05 -5.074835e-05 9.2542484e-05 9.5060389e-05 -1989.3338 0 Loop time of 1.46727 on 1 procs for 531 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 = -1989.32964478 -1989.33383355 -1989.33383355 Force two-norm initial, final = 3.7395 1.93924e-07 Force max component initial, final = 3.55375 6.86784e-08 Final line search alpha, max atom move = 1 6.86784e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0294 | 1.0294 | 1.0294 | 0.0 | 70.16 Neigh | 0.24866 | 0.24866 | 0.24866 | 0.0 | 16.95 Comm | 0.041375 | 0.041375 | 0.041375 | 0.0 | 2.82 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.04 Other | | 0.1471 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62405 ave 62405 max 62405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62405 Ave neighs/atom = 537.974 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887896 -1989.2754 -1989.2754 546.8353 60.384501 20.39989 1559.7215 -1989.2754 0 887900 -1989.2755 -1989.2755 -1154.6204 -1913.0912 -1901.2465 350.47657 -1989.2755 0 888000 -1989.2758 -1989.2758 3.4411209 8.8402904 1.8951921 -0.4121197 -1989.2758 0 888100 -1989.2758 -1989.2758 -2.7799497 -3.158373 -0.066600886 -5.1148753 -1989.2758 0 888200 -1989.2758 -1989.2758 2.8962055 1.027954 4.053484 3.6071785 -1989.2758 0 888300 -1989.2758 -1989.2758 0.0028910532 0.0013047752 0.013424071 -0.0060556868 -1989.2758 0 888400 -1989.2758 -1989.2758 0.0023790164 0.0011647672 0.0038925417 0.0020797404 -1989.2758 0 888500 -1989.2758 -1989.2758 2.4031297e-05 1.6628544e-05 3.5368458e-05 2.0096891e-05 -1989.2758 0 888600 -1989.2758 -1989.2758 5.8352915e-07 -1.9509877e-06 6.1062054e-07 3.0909546e-06 -1989.2758 0 888667 -1989.2758 -1989.2758 -1.0490831e-07 -2.4846365e-07 -1.2308822e-07 5.6826929e-08 -1989.2758 0 Loop time of 2.0542 on 1 procs for 771 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 = -1989.27541742 -1989.27581816 -1989.27581816 Force two-norm initial, final = 1.17576 2.05571e-10 Force max component initial, final = 1.12696 1.79531e-10 Final line search alpha, max atom move = 1 1.79531e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7089 | 1.7089 | 1.7089 | 0.0 | 83.19 Neigh | 0.073525 | 0.073525 | 0.073525 | 0.0 | 3.58 Comm | 0.080345 | 0.080345 | 0.080345 | 0.0 | 3.91 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.04 Other | | 0.1903 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62366 ave 62366 max 62366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62366 Ave neighs/atom = 537.638 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 : 888667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888667 -1989.3526 -1989.3526 -575.14959 190.17217 -0.35246134 -1915.2685 -1989.3526 0 888700 -1989.3532 -1989.3532 -74.890066 -111.75078 4.1651166 -117.08453 -1989.3532 0 888800 -1989.3532 -1989.3532 12.893321 1.6572512 27.062734 9.9599789 -1989.3532 0 888900 -1989.3532 -1989.3532 2.1095085 4.8502617 1.1149273 0.36333647 -1989.3532 0 889000 -1989.3532 -1989.3532 -0.84697733 -0.66892313 -0.53034526 -1.3416636 -1989.3532 0 889100 -1989.3532 -1989.3532 0.2418203 0.24950725 0.20055951 0.27539415 -1989.3532 0 889200 -1989.3532 -1989.3532 5.6654353e-05 -5.8053438e-05 -0.00018027258 0.00040828908 -1989.3532 0 889300 -1989.3532 -1989.3532 2.7757773e-07 4.8123702e-07 -3.3216187e-07 6.8365803e-07 -1989.3532 0 889400 -1989.3532 -1989.3532 4.96372e-07 5.5619953e-07 3.0488513e-07 6.2803135e-07 -1989.3532 0 889449 -1989.3532 -1989.3532 -2.5456244e-07 -2.119269e-07 -1.4687216e-07 -4.0488825e-07 -1989.3532 0 Loop time of 2.448 on 1 procs for 782 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.35258614 -1989.35324517 -1989.35324517 Force two-norm initial, final = 1.4548 3.52237e-10 Force max component initial, final = 1.38391 2.92558e-10 Final line search alpha, max atom move = 1 2.92558e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8678 | 1.8678 | 1.8678 | 0.0 | 76.30 Neigh | 0.18008 | 0.18008 | 0.18008 | 0.0 | 7.36 Comm | 0.083759 | 0.083759 | 0.083759 | 0.0 | 3.42 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.04 Other | | 0.3153 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62397 ave 62397 max 62397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62397 Ave neighs/atom = 537.905 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 : 889449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889449 -1989.5628 -1989.5628 -1564.8457 512.12468 5.6555118 -5212.3174 -1989.5628 0 889500 -1989.5676 -1989.5676 -248.87331 -369.52008 -132.46583 -244.63403 -1989.5676 0 889600 -1989.5678 -1989.5678 -3.7357371 99.057143 64.654608 -174.91896 -1989.5678 0 889700 -1989.5678 -1989.5678 -2.2501419 -3.0630483 -2.6287857 -1.0585916 -1989.5678 0 889800 -1989.5678 -1989.5678 -0.48449349 0.46204175 -1.339477 -0.57604527 -1989.5678 0 889900 -1989.5678 -1989.5678 -0.12504917 -0.22273917 -0.31451181 0.16210348 -1989.5678 0 890000 -1989.5678 -1989.5678 -0.0030168242 -0.055597083 -0.016338012 0.062884623 -1989.5678 0 890100 -1989.5678 -1989.5678 -0.00035149768 -0.011351955 -0.0062509912 0.016548454 -1989.5678 0 890200 -1989.5678 -1989.5678 6.0808489e-05 9.4853693e-05 9.8303508e-05 -1.0731733e-05 -1989.5678 0 890300 -1989.5678 -1989.5678 -2.814755e-07 2.6453694e-07 -2.4906223e-07 -8.599012e-07 -1989.5678 0 890400 -1989.5678 -1989.5678 2.2225781e-07 7.5928822e-07 -1.0858576e-07 1.607098e-08 -1989.5678 0 890500 -1989.5678 -1989.5678 -8.0183488e-08 -6.8574183e-08 -2.4919791e-08 -1.4705649e-07 -1989.5678 0 890542 -1989.5678 -1989.5678 -8.6087202e-08 -5.321426e-08 -1.3246887e-07 -7.2578476e-08 -1989.5678 0 Loop time of 4.02438 on 1 procs for 1093 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 = -1989.56282721 -1989.56775846 -1989.56775846 Force two-norm initial, final = 3.95875 1.22985e-10 Force max component initial, final = 3.76609 9.57042e-11 Final line search alpha, max atom move = 1 9.57042e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0989 | 3.0989 | 3.0989 | 0.0 | 77.00 Neigh | 0.26779 | 0.26779 | 0.26779 | 0.0 | 6.65 Comm | 0.19787 | 0.19787 | 0.19787 | 0.0 | 4.92 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0012875 | 0.0012875 | 0.0012875 | 0.0 | 0.03 Other | | 0.4582 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62437 ave 62437 max 62437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62437 Ave neighs/atom = 538.25 Neighbor list builds = 134 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 : 890542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890542 -1989.9099 -1989.9099 -2724.1394 616.39011 -168.89659 -8619.9116 -1989.9099 0 890600 -1989.923 -1989.923 -12.330097 -83.93839 -28.169242 75.117341 -1989.923 0 890700 -1989.9234 -1989.9234 -15.411282 8.118296 -32.02116 -22.330983 -1989.9234 0 890800 -1989.9234 -1989.9234 4.1185591 10.662877 1.9129751 -0.22017521 -1989.9234 0 890900 -1989.9234 -1989.9234 6.6586796 2.8957606 10.688886 6.3913925 -1989.9234 0 891000 -1989.9234 -1989.9234 1.5604534 4.3147905 2.4435999 -2.0770301 -1989.9234 0 891100 -1989.9234 -1989.9234 0.086808341 0.12893549 0.024075759 0.10741378 -1989.9234 0 891200 -1989.9234 -1989.9234 5.0956464e-05 0.00039442203 -0.000273077 3.152436e-05 -1989.9234 0 891300 -1989.9234 -1989.9234 6.6202695e-08 2.2841233e-07 -2.4269253e-07 2.1288828e-07 -1989.9234 0 891326 -1989.9234 -1989.9234 -3.3751973e-07 5.0480229e-07 -4.8382021e-07 -1.0335413e-06 -1989.9234 0 Loop time of 1.9216 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 = -1989.90990426 -1989.92338886 -1989.92338886 Force two-norm initial, final = 6.52659 9.14222e-10 Force max component initial, final = 6.22753 7.46684e-10 Final line search alpha, max atom move = 1 7.46684e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3592 | 1.3592 | 1.3592 | 0.0 | 70.73 Neigh | 0.31978 | 0.31978 | 0.31978 | 0.0 | 16.64 Comm | 0.059352 | 0.059352 | 0.059352 | 0.0 | 3.09 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.05 Other | | 0.1821 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62461 ave 62461 max 62461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62461 Ave neighs/atom = 538.457 Neighbor list builds = 169 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 : 891326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891326 -1990.3991 -1990.3991 -3590.415 993.09862 -29.137026 -11735.206 -1990.3991 0 891400 -1990.4245 -1990.4245 103.26315 -114.81254 221.39966 203.20232 -1990.4245 0 891500 -1990.4249 -1990.4249 -1.0331987 -23.167153 -5.2451601 25.312717 -1990.4249 0 891600 -1990.4249 -1990.4249 -21.550005 -34.61749 -9.2618044 -20.770721 -1990.4249 0 891700 -1990.4249 -1990.4249 -1.3646674 0.19315037 -4.8267482 0.53959559 -1990.4249 0 891800 -1990.4249 -1990.4249 -0.19154192 -0.13814928 -0.43200961 -0.0044668711 -1990.4249 0 891900 -1990.4249 -1990.4249 0.0024912176 0.0022938435 0.0032869041 0.0018929052 -1990.4249 0 892000 -1990.4249 -1990.4249 5.7377135e-05 3.0099294e-05 2.9418788e-05 0.00011261332 -1990.4249 0 892100 -1990.4249 -1990.4249 -2.4361993e-06 -1.9258017e-06 -2.6712848e-06 -2.7115113e-06 -1990.4249 0 892200 -1990.4249 -1990.4249 -1.0912042e-07 -3.8349035e-07 -5.2848844e-07 5.8461751e-07 -1990.4249 0 892241 -1990.4249 -1990.4249 6.464495e-09 -2.300307e-08 7.891901e-08 -3.6522455e-08 -1990.4249 0 Loop time of 2.67877 on 1 procs for 915 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 = -1990.39911683 -1990.42492015 -1990.42492015 Force two-norm initial, final = 8.90066 7.2343e-11 Force max component initial, final = 8.47663 5.69924e-11 Final line search alpha, max atom move = 1 5.69924e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0342 | 2.0342 | 2.0342 | 0.0 | 75.94 Neigh | 0.32235 | 0.32235 | 0.32235 | 0.0 | 12.03 Comm | 0.11028 | 0.11028 | 0.11028 | 0.0 | 4.12 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.04 Other | | 0.2108 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 156 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892241 -1991.0375 -1991.0375 -4663.6874 1090.1554 -95.653988 -14985.564 -1991.0375 0 892300 -1991.0786 -1991.0786 -339.41472 -462.58862 -445.04166 -110.61388 -1991.0786 0 892400 -1991.0803 -1991.0803 -16.003371 -88.201636 25.658416 14.533107 -1991.0803 0 892500 -1991.0803 -1991.0803 -24.255377 -63.33555 1.3100634 -10.740645 -1991.0803 0 892600 -1991.0803 -1991.0803 -11.492859 14.565515 -0.21886524 -48.825228 -1991.0803 0 892700 -1991.0803 -1991.0803 -2.1595365 -4.7735612 -2.2397187 0.53467043 -1991.0803 0 892800 -1991.0803 -1991.0803 0.23440453 0.30588707 -0.29212636 0.68945287 -1991.0803 0 892853 -1991.0803 -1991.0803 0.0046050969 0.013617347 -0.0018829142 0.0020808577 -1991.0803 0 Loop time of 1.87816 on 1 procs for 612 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.03745037 -1991.08031301 -1991.08031301 Force two-norm initial, final = 11.3551 2.21294e-05 Force max component initial, final = 10.8217 9.83022e-06 Final line search alpha, max atom move = 1 9.83022e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2861 | 1.2861 | 1.2861 | 0.0 | 68.47 Neigh | 0.32937 | 0.32937 | 0.32937 | 0.0 | 17.54 Comm | 0.087246 | 0.087246 | 0.087246 | 0.0 | 4.65 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.016793 | 0.016793 | 0.016793 | 0.0 | 0.89 Other | | 0.1585 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 170 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892853 -1991.8335 -1991.8335 -5722.6282 1123.8418 -77.299327 -18214.427 -1991.8335 0 892900 -1991.8945 -1991.8945 821.39903 3558.9987 -1773.2329 678.43129 -1991.8945 0 893000 -1991.8975 -1991.8975 -22.879933 -52.096662 47.530102 -64.073237 -1991.8975 0 893100 -1991.8976 -1991.8976 5.6971098 9.1186968 0.76388394 7.2087486 -1991.8976 0 893200 -1991.8976 -1991.8976 -3.5507233 -1.1271891 4.1604256 -13.685407 -1991.8976 0 893300 -1991.8976 -1991.8976 0.17640807 0.023071239 0.15738182 0.34877116 -1991.8976 0 893400 -1991.8976 -1991.8976 0.096889283 0.069484881 0.62116315 -0.39998018 -1991.8976 0 893500 -1991.8976 -1991.8976 -0.045425213 -0.066617358 0.10201804 -0.17167632 -1991.8976 0 893600 -1991.8976 -1991.8976 0.00060813826 -0.0045280975 0.0073540182 -0.0010015059 -1991.8976 0 893700 -1991.8976 -1991.8976 2.4750379e-05 -2.6119739e-05 -9.0860728e-05 0.0001912316 -1991.8976 0 893800 -1991.8976 -1991.8976 2.4426162e-07 7.9963123e-07 -1.6010585e-08 -5.0835789e-08 -1991.8976 0 893815 -1991.8976 -1991.8976 -6.7133508e-08 -9.0620354e-08 2.3279714e-08 -1.3405988e-07 -1991.8976 0 Loop time of 2.69782 on 1 procs for 962 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 = -1991.83345167 -1991.89758213 -1991.89758213 Force two-norm initial, final = 13.7924 1.29952e-10 Force max component initial, final = 13.1492 9.67791e-11 Final line search alpha, max atom move = 1 9.67791e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0752 | 2.0752 | 2.0752 | 0.0 | 76.92 Neigh | 0.27406 | 0.27406 | 0.27406 | 0.0 | 10.16 Comm | 0.090445 | 0.090445 | 0.090445 | 0.0 | 3.35 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.016726 | 0.016726 | 0.016726 | 0.0 | 0.62 Other | | 0.2411 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 152 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893815 -1992.7955 -1992.7955 -6717.3736 1149.4807 -4.1321501 -21297.469 -1992.7955 0 893900 -1992.8841 -1992.8841 17.11119 -92.359306 -144.38388 288.07675 -1992.8841 0 894000 -1992.8851 -1992.8851 -1.375046 2.7302471 10.059697 -16.915082 -1992.8851 0 894100 -1992.8852 -1992.8852 -10.223739 4.8498318 -87.911882 52.390835 -1992.8852 0 894200 -1992.8852 -1992.8852 -1.4314222 3.5968663 0.628082 -8.5192149 -1992.8852 0 894300 -1992.8852 -1992.8852 1.9191364 2.8276757 1.3428712 1.5868623 -1992.8852 0 894400 -1992.8852 -1992.8852 0.15998744 1.8093715 -0.65963365 -0.66977552 -1992.8852 0 894500 -1992.8852 -1992.8852 0.0032656393 0.035767232 0.0063785227 -0.032348836 -1992.8852 0 894600 -1992.8852 -1992.8852 1.5105923e-05 0.00069343404 -0.00087204389 0.00022392762 -1992.8852 0 894700 -1992.8852 -1992.8852 -7.1332127e-08 8.3923362e-08 -1.0721464e-07 -1.907051e-07 -1992.8852 0 894712 -1992.8852 -1992.8852 -6.2952381e-08 -4.1400084e-08 -3.4473801e-08 -1.1298326e-07 -1992.8852 0 Loop time of 2.86804 on 1 procs for 897 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 = -1992.79549474 -1992.88516533 -1992.88516533 Force two-norm initial, final = 16.1266 3.14767e-10 Force max component initial, final = 15.3689 1.02279e-10 Final line search alpha, max atom move = 1 1.02279e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.132 | 2.132 | 2.132 | 0.0 | 74.34 Neigh | 0.37862 | 0.37862 | 0.37862 | 0.0 | 13.20 Comm | 0.14599 | 0.14599 | 0.14599 | 0.0 | 5.09 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.03 Other | | 0.2102 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62581 ave 62581 max 62581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62581 Ave neighs/atom = 539.491 Neighbor list builds = 202 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894712 -1993.931 -1993.931 -7767.0714 921.55739 13.485945 -24236.258 -1993.931 0 894800 -1994.0482 -1994.0482 -143.43718 -110.17952 -110.07258 -210.05945 -1994.0482 0 894900 -1994.0497 -1994.0497 -9.2967122 -43.309319 42.485744 -27.066562 -1994.0497 0 895000 -1994.0497 -1994.0497 2.7620038 -11.626947 17.217101 2.695857 -1994.0497 0 895100 -1994.0497 -1994.0497 0.51075764 -13.099936 13.853905 0.77830308 -1994.0497 0 895200 -1994.0497 -1994.0497 -0.168936 -0.1080857 0.54883403 -0.94755635 -1994.0497 0 895270 -1994.0497 -1994.0497 -0.022556489 0.040914667 0.14694493 -0.25552906 -1994.0497 0 Loop time of 1.8425 on 1 procs for 558 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 = -1993.93100926 -1994.04973877 -1994.04973877 Force two-norm initial, final = 18.3499 0.000221421 Force max component initial, final = 17.4816 0.000184315 Final line search alpha, max atom move = 1 0.000184315 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2441 | 1.2441 | 1.2441 | 0.0 | 67.52 Neigh | 0.34036 | 0.34036 | 0.34036 | 0.0 | 18.47 Comm | 0.10887 | 0.10887 | 0.10887 | 0.0 | 5.91 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.03 Other | | 0.1484 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 219 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895270 -1995.2413 -1995.2413 -8920.8961 347.79003 64.287369 -27174.766 -1995.2413 0 895300 -1995.3807 -1995.3807 -10.641388 905.2294 527.8645 -1465.0181 -1995.3807 0 895400 -1995.3918 -1995.3918 29.226702 493.57138 -410.95561 5.0643325 -1995.3918 0 895500 -1995.392 -1995.392 -88.449952 -115.45004 -86.419543 -63.480268 -1995.392 0 895600 -1995.392 -1995.392 6.6176354 -9.0279304 16.442571 12.438266 -1995.392 0 895700 -1995.392 -1995.392 -0.90717362 -2.1061675 -1.2673509 0.65199754 -1995.392 0 895800 -1995.392 -1995.392 0.73729697 0.49643186 0.91094231 0.80451675 -1995.392 0 895900 -1995.392 -1995.392 0.26235121 0.40986882 0.018518918 0.35866588 -1995.392 0 896000 -1995.392 -1995.392 0.004120382 0.012322901 -0.03075379 0.030792035 -1995.392 0 896100 -1995.392 -1995.392 0.0017130563 0.0058120214 -0.00014061551 -0.000532237 -1995.392 0 896200 -1995.392 -1995.392 1.010526e-06 -1.3805621e-06 -2.2935129e-06 6.7056532e-06 -1995.392 0 896300 -1995.392 -1995.392 1.1697926e-06 -3.837082e-07 2.371916e-06 1.5211699e-06 -1995.392 0 896362 -1995.392 -1995.392 2.3373866e-08 4.3686677e-08 2.5023026e-08 1.411895e-09 -1995.392 0 Loop time of 3.5056 on 1 procs for 1092 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.24126449 -1995.39199511 -1995.39199511 Force two-norm initial, final = 20.5586 5.76147e-11 Force max component initial, final = 19.591 3.14739e-11 Final line search alpha, max atom move = 1 3.14739e-11 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6897 | 2.6897 | 2.6897 | 0.0 | 76.73 Neigh | 0.4045 | 0.4045 | 0.4045 | 0.0 | 11.54 Comm | 0.12611 | 0.12611 | 0.12611 | 0.0 | 3.60 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.03 Other | | 0.2838 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 226 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896362 -1996.7167 -1996.7167 -9636.1286 -183.74266 332.39461 -29057.038 -1996.7167 0 896400 -1996.8855 -1996.8855 40.958296 -3857.6825 112.9941 3867.5633 -1996.8855 0 896500 -1996.8951 -1996.8951 227.84293 200.38929 317.3244 165.81509 -1996.8951 0 896600 -1996.8956 -1996.8956 -6.6832603 -37.016453 12.020561 4.9461112 -1996.8956 0 896700 -1996.8957 -1996.8957 -31.238461 -9.1889319 -10.514258 -74.012193 -1996.8957 0 896800 -1996.8957 -1996.8957 -2.4976408 -4.2691997 -2.0929483 -1.1307743 -1996.8957 0 896900 -1996.8957 -1996.8957 0.0053772215 -0.01840232 -0.01706874 0.051602724 -1996.8957 0 897000 -1996.8957 -1996.8957 -0.013485741 -0.0078799158 -0.017183629 -0.015393678 -1996.8957 0 897100 -1996.8957 -1996.8957 -3.6050834e-06 -5.2687675e-06 -2.5244467e-06 -3.0220361e-06 -1996.8957 0 897109 -1996.8957 -1996.8957 5.8763927e-06 2.2948083e-05 3.9238671e-05 -4.4557576e-05 -1996.8957 0 Loop time of 2.35553 on 1 procs for 747 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 = -1996.71673804 -1996.89568038 -1996.89568038 Force two-norm initial, final = 22.0188 4.78751e-08 Force max component initial, final = 20.9358 3.21055e-08 Final line search alpha, max atom move = 1 3.21055e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5112 | 1.5112 | 1.5112 | 0.0 | 64.15 Neigh | 0.53819 | 0.53819 | 0.53819 | 0.0 | 22.85 Comm | 0.12464 | 0.12464 | 0.12464 | 0.0 | 5.29 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.03 Other | | 0.1805 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 250 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897109 -1998.3199 -1998.3199 -10262.954 -1171.5495 682.92782 -30300.24 -1998.3199 0 897200 -1998.5169 -1998.5169 -167.56003 -778.95957 291.60257 -15.323067 -1998.5169 0 897300 -1998.5197 -1998.5197 39.117222 112.26686 -8.57916 13.663969 -1998.5197 0 897400 -1998.5197 -1998.5197 -25.495329 -3.1222923 -28.984907 -44.378788 -1998.5197 0 897500 -1998.5197 -1998.5197 -2.3491686 -3.2320303 -1.0424426 -2.7730328 -1998.5197 0 897600 -1998.5197 -1998.5197 0.89813855 1.0772454 0.49822569 1.1189445 -1998.5197 0 897700 -1998.5197 -1998.5197 0.0081869174 -0.0099190271 0.050873465 -0.016393686 -1998.5197 0 897800 -1998.5197 -1998.5197 0.00019502895 0.00064951619 0.0013507982 -0.0014152275 -1998.5197 0 897885 -1998.5197 -1998.5197 9.2429563e-07 1.8280776e-06 1.3310071e-07 8.1170856e-07 -1998.5197 0 Loop time of 1.65691 on 1 procs for 776 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 = -1998.31986118 -1998.51970886 -1998.51970886 Force two-norm initial, final = 23.0013 1.44581e-09 Force max component initial, final = 21.8182 1.31535e-09 Final line search alpha, max atom move = 1 1.31535e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1583 | 1.1583 | 1.1583 | 0.0 | 69.91 Neigh | 0.28596 | 0.28596 | 0.28596 | 0.0 | 17.26 Comm | 0.063026 | 0.063026 | 0.063026 | 0.0 | 3.80 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.05 Other | | 0.1486 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 219 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897885 -1999.9801 -1999.9801 -10335.877 -2334.8865 1358.8481 -30031.592 -1999.9801 0 897900 -2000.1477 -2000.1477 582.08042 3670.5823 2960.4594 -4884.8005 -2000.1477 0 898000 -2000.1792 -2000.1792 214.31138 266.73714 284.74952 91.447482 -2000.1792 0 898100 -2000.1797 -2000.1797 -34.05026 -81.652265 -15.16878 -5.3297352 -2000.1797 0 898200 -2000.1797 -2000.1797 -8.8275874 -8.6082856 -33.022014 15.147538 -2000.1797 0 898300 -2000.1797 -2000.1797 -1.1990819 -0.43570813 -1.6162344 -1.5453033 -2000.1797 0 898400 -2000.1797 -2000.1797 0.083217775 0.42235183 0.099577158 -0.27227567 -2000.1797 0 898500 -2000.1797 -2000.1797 0.011455703 0.19867918 0.0339499 -0.19826197 -2000.1797 0 898534 -2000.1797 -2000.1797 -0.12582201 -0.11459386 -0.10822312 -0.15464905 -2000.1797 0 Loop time of 2.04351 on 1 procs for 649 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 = -1999.98013405 -2000.17973053 -2000.17973053 Force two-norm initial, final = 22.8871 0.000181475 Force max component initial, final = 21.6111 0.000111298 Final line search alpha, max atom move = 1 0.000111298 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4636 | 1.4636 | 1.4636 | 0.0 | 71.62 Neigh | 0.32301 | 0.32301 | 0.32301 | 0.0 | 15.81 Comm | 0.052273 | 0.052273 | 0.052273 | 0.0 | 2.56 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.03 Other | | 0.2037 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 209 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898534 -2001.5639 -2001.5639 -9748.8644 -3861.029 2264.6014 -27650.166 -2001.5639 0 898600 -2001.7297 -2001.7297 356.70493 944.18658 381.51543 -255.58723 -2001.7297 0 898700 -2001.7351 -2001.7351 -142.53883 190.34272 -398.35124 -219.60795 -2001.7351 0 898800 -2001.7352 -2001.7352 -43.781001 2.8876643 -58.569421 -75.661247 -2001.7352 0 898900 -2001.7352 -2001.7352 -30.34763 -24.618242 -25.620988 -40.803661 -2001.7352 0 899000 -2001.7352 -2001.7352 1.1014315 -2.8778228 1.4365569 4.7455603 -2001.7352 0 899100 -2001.7352 -2001.7352 0.083941311 0.19901339 -0.0099401056 0.062750653 -2001.7352 0 899200 -2001.7352 -2001.7352 5.3808803e-05 0.00034142656 5.0485613e-05 -0.00023048577 -2001.7352 0 899266 -2001.7352 -2001.7352 7.2359648e-07 -7.4436283e-07 3.3305192e-06 -4.1536696e-07 -2001.7352 0 Loop time of 2.42855 on 1 procs for 732 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 = -2001.56387641 -2001.73524646 -2001.73524646 Force two-norm initial, final = 21.2612 5.81989e-09 Force max component initial, final = 19.8854 2.39382e-09 Final line search alpha, max atom move = 1 2.39382e-09 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6864 | 1.6864 | 1.6864 | 0.0 | 69.44 Neigh | 0.44385 | 0.44385 | 0.44385 | 0.0 | 18.28 Comm | 0.096715 | 0.096715 | 0.096715 | 0.0 | 3.98 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.04 Other | | 0.2005 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 232 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899266 -2002.8891 -2002.8891 -8014.3916 -5396.7241 3629.2337 -22275.684 -2002.8891 0 899300 -2002.9912 -2002.9912 -2031.098 -969.72889 -3108.6611 -2014.9039 -2002.9912 0 899400 -2003.0005 -2003.0005 -151.81001 -134.54437 140.4921 -461.37776 -2003.0005 0 899500 -2003.0006 -2003.0006 -20.199338 -18.589364 -16.904764 -25.103885 -2003.0006 0 899600 -2003.0006 -2003.0006 -4.1740664 -0.38496847 -1.0924832 -11.044747 -2003.0006 0 899700 -2003.0006 -2003.0006 -1.0727368 -4.7001554 -2.9136777 4.3956227 -2003.0006 0 899800 -2003.0006 -2003.0006 0.094894122 0.096056991 0.10550288 0.083122493 -2003.0006 0 899900 -2003.0006 -2003.0006 -0.002661811 -0.010382652 -0.013524539 0.015921758 -2003.0006 0 900000 -2003.0006 -2003.0006 -0.00024740913 0.0032071628 0.0034198081 -0.0073691983 -2003.0006 0 900100 -2003.0006 -2003.0006 5.761844e-07 2.1717762e-06 -4.588728e-06 4.145505e-06 -2003.0006 0 900167 -2003.0006 -2003.0006 1.108582e-07 1.822324e-07 -7.8274409e-09 1.5816963e-07 -2003.0006 0 Loop time of 3.1977 on 1 procs for 901 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 = -2002.88911854 -2003.00060619 -2003.00060619 Force two-norm initial, final = 17.59 1.78147e-10 Force max component initial, final = 16.0115 1.30934e-10 Final line search alpha, max atom move = 1 1.30934e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3594 | 2.3594 | 2.3594 | 0.0 | 73.78 Neigh | 0.42316 | 0.42316 | 0.42316 | 0.0 | 13.23 Comm | 0.14612 | 0.14612 | 0.14612 | 0.0 | 4.57 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.03 Other | | 0.2678 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 186 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 : 900167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900167 -2003.7542 -2003.7542 -5481.791 -7073.0931 5106.7478 -14479.028 -2003.7542 0 900200 -2003.7951 -2003.7951 830.08463 2110.945 47.267033 332.04183 -2003.7951 0 900300 -2003.7995 -2003.7995 624.79482 1198.8427 521.76524 153.77647 -2003.7995 0 900400 -2003.7998 -2003.7998 -6.0349485 -3.1084196 -6.2375053 -8.7589206 -2003.7998 0 900500 -2003.7998 -2003.7998 2.0552498 15.97119 -9.1892204 -0.61622047 -2003.7998 0 900600 -2003.7998 -2003.7998 0.48431416 -0.19244458 1.1980594 0.44732766 -2003.7998 0 900646 -2003.7998 -2003.7998 0.22909078 0.22006858 0.16669874 0.30050502 -2003.7998 0 Loop time of 1.26235 on 1 procs for 479 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 = -2003.75421045 -2003.79977744 -2003.79977744 Force two-norm initial, final = 12.669 0.000330165 Force max component initial, final = 10.403 0.000215924 Final line search alpha, max atom move = 1 0.000215924 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85483 | 0.85483 | 0.85483 | 0.0 | 67.72 Neigh | 0.25282 | 0.25282 | 0.25282 | 0.0 | 20.03 Comm | 0.068894 | 0.068894 | 0.068894 | 0.0 | 5.46 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.05 Other | | 0.0851 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 184 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 : 900646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900646 -2004.0468 -2004.0468 -1729.3021 -7357.251 6665.5861 -4496.2415 -2004.0468 0 900700 -2004.0521 -2004.0521 -181.97034 -277.59601 96.441011 -364.75603 -2004.0521 0 900800 -2004.0522 -2004.0522 -26.134129 -33.197135 -18.022599 -27.182653 -2004.0522 0 900900 -2004.0522 -2004.0522 2.4760939 6.9148809 0.91334018 -0.3999394 -2004.0522 0 901000 -2004.0522 -2004.0522 -0.31241688 -0.2597821 -0.84215947 0.16469092 -2004.0522 0 901100 -2004.0522 -2004.0522 0.024039162 0.18478231 -0.15735175 0.044686926 -2004.0522 0 901185 -2004.0522 -2004.0522 -0.046708486 0.019639061 -0.10668117 -0.053083348 -2004.0522 0 Loop time of 1.45602 on 1 procs for 539 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.04675095 -2004.0522349 -2004.0522349 Force two-norm initial, final = 7.91241 8.83908e-05 Force max component initial, final = 5.28468 7.66032e-05 Final line search alpha, max atom move = 1 7.66032e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1008 | 1.1008 | 1.1008 | 0.0 | 75.60 Neigh | 0.1839 | 0.1839 | 0.1839 | 0.0 | 12.63 Comm | 0.042629 | 0.042629 | 0.042629 | 0.0 | 2.93 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.01283 | 0.01283 | 0.01283 | 0.0 | 0.88 Other | | 0.1157 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 142 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 : 901185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901185 -2003.8151 -2003.8151 1597.7585 -7237.8115 7608.027 4423.06 -2003.8151 0 901200 -2003.8198 -2003.8198 -1092.0525 -836.82918 -2091.2136 -348.11456 -2003.8198 0 901300 -2003.8204 -2003.8204 58.001778 -21.930166 14.722688 181.21281 -2003.8204 0 901400 -2003.8204 -2003.8204 2.1637048 3.9523397 0.29125121 2.2475234 -2003.8204 0 901500 -2003.8204 -2003.8204 -0.12334457 -2.4664392 4.3435803 -2.2471748 -2003.8204 0 901600 -2003.8204 -2003.8204 -0.041832818 0.61146562 -1.7163041 0.97934004 -2003.8204 0 901700 -2003.8204 -2003.8204 0.0091886723 0.0069056614 0.016638883 0.0040214727 -2003.8204 0 901800 -2003.8204 -2003.8204 8.0845545e-06 1.0522451e-05 1.5805752e-05 -2.0745386e-06 -2003.8204 0 901884 -2003.8204 -2003.8204 3.9606476e-07 2.2494172e-07 1.2605998e-07 8.3719257e-07 -2003.8204 0 Loop time of 1.85071 on 1 procs for 699 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 = -2003.81511173 -2003.82040854 -2003.82040854 Force two-norm initial, final = 8.26218 6.40578e-10 Force max component initial, final = 5.46437 6.01287e-10 Final line search alpha, max atom move = 1 6.01287e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4326 | 1.4326 | 1.4326 | 0.0 | 77.41 Neigh | 0.14824 | 0.14824 | 0.14824 | 0.0 | 8.01 Comm | 0.080155 | 0.080155 | 0.080155 | 0.0 | 4.33 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.04 Other | | 0.1887 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 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 : 901884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901884 -2003.2441 -2003.2441 4119.6708 -6424.5387 7979.8196 10803.732 -2003.2441 0 901900 -2003.2638 -2003.2638 367.45762 -2954.672 1533.9829 2523.062 -2003.2638 0 902000 -2003.2676 -2003.2676 101.487 -52.366937 24.378192 332.44973 -2003.2676 0 902100 -2003.2677 -2003.2677 19.217837 10.436179 53.283339 -6.0660061 -2003.2677 0 902200 -2003.2677 -2003.2677 7.2870796 -2.1628832 46.565218 -22.541096 -2003.2677 0 902300 -2003.2677 -2003.2677 1.3383422 0.11655398 2.8019341 1.0965386 -2003.2677 0 902400 -2003.2677 -2003.2677 -0.10316229 -0.11852942 -0.064917289 -0.12604018 -2003.2677 0 902500 -2003.2677 -2003.2677 -0.020516212 -0.025591211 -0.052835068 0.016877644 -2003.2677 0 902600 -2003.2677 -2003.2677 0.0002359848 0.0068370839 0.0068423946 -0.012971524 -2003.2677 0 902675 -2003.2677 -2003.2677 -2.0439443e-06 -1.7509058e-06 -2.8384397e-06 -1.5424873e-06 -2003.2677 0 Loop time of 1.94056 on 1 procs for 791 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 = -2003.24413415 -2003.26770659 -2003.26770659 Force two-norm initial, final = 11.0385 1.48479e-08 Force max component initial, final = 7.76019 4.50994e-09 Final line search alpha, max atom move = 1 4.50994e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3639 | 1.3639 | 1.3639 | 0.0 | 70.28 Neigh | 0.3425 | 0.3425 | 0.3425 | 0.0 | 17.65 Comm | 0.056491 | 0.056491 | 0.056491 | 0.0 | 2.91 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.04 Other | | 0.1766 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 176 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902675 -2002.5347 -2002.5347 5292.2003 -5339.8723 7295.8596 13920.614 -2002.5347 0 902700 -2002.5684 -2002.5684 51.52708 892.87986 -10.004419 -728.2942 -2002.5684 0 902800 -2002.5715 -2002.5715 -30.722723 -59.50585 -17.663939 -14.99838 -2002.5715 0 902900 -2002.5717 -2002.5717 16.648919 63.463151 4.5125143 -18.028908 -2002.5717 0 903000 -2002.5717 -2002.5717 -25.675198 -19.680569 -46.766011 -10.579013 -2002.5717 0 903100 -2002.5717 -2002.5717 0.064629812 -0.083457808 -0.49525107 0.77259831 -2002.5717 0 903200 -2002.5717 -2002.5717 0.10223207 0.16878421 0.29702627 -0.15911428 -2002.5717 0 903300 -2002.5717 -2002.5717 0.03096075 -0.10096565 0.19695071 -0.0031028145 -2002.5717 0 903400 -2002.5717 -2002.5717 -0.09775711 -0.065132668 -0.1436009 -0.084537762 -2002.5717 0 903500 -2002.5717 -2002.5717 0.00059327635 -1.6040076e-05 0.001006576 0.00078929316 -2002.5717 0 903600 -2002.5717 -2002.5717 0.00022696658 -8.2226207e-05 0.00029089812 0.00047222782 -2002.5717 0 903700 -2002.5717 -2002.5717 -5.9511462e-08 5.1554477e-07 -8.6751833e-07 1.7343918e-07 -2002.5717 0 903764 -2002.5717 -2002.5717 2.8450881e-08 4.4755002e-08 2.5607766e-09 3.8036864e-08 -2002.5717 0 Loop time of 2.13531 on 1 procs for 1089 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 = -2002.53466047 -2002.57166114 -2002.57166114 Force two-norm initial, final = 12.4235 6.2805e-11 Force max component initial, final = 10.0008 3.21664e-11 Final line search alpha, max atom move = 1 3.21664e-11 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5583 | 1.5583 | 1.5583 | 0.0 | 72.98 Neigh | 0.28773 | 0.28773 | 0.28773 | 0.0 | 13.47 Comm | 0.072461 | 0.072461 | 0.072461 | 0.0 | 3.39 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.05 Other | | 0.2155 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 218 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903764 -2001.8301 -2001.8301 5268.6316 -4513.596 6171.2911 14148.2 -2001.8301 0 903800 -2001.8651 -2001.8651 -1252.6334 -1772.5408 -57.339019 -1928.0204 -2001.8651 0 903900 -2001.8675 -2001.8675 24.651211 12.124591 10.611011 51.218033 -2001.8675 0 904000 -2001.8675 -2001.8675 -2.8402589 -0.10960777 -2.7964594 -5.6147096 -2001.8675 0 904100 -2001.8675 -2001.8675 -12.148392 -0.46760309 -9.1387642 -26.838807 -2001.8675 0 904200 -2001.8675 -2001.8675 -0.50338245 -0.69377052 0.12501843 -0.94139527 -2001.8675 0 904300 -2001.8675 -2001.8675 -0.0062978053 -0.011444355 0.024738507 -0.032187567 -2001.8675 0 904400 -2001.8675 -2001.8675 0.022671391 0.0067505533 0.0059500628 0.055313558 -2001.8675 0 904500 -2001.8675 -2001.8675 -1.0987327e-05 -4.0875515e-05 3.512737e-05 -2.7213835e-05 -2001.8675 0 904600 -2001.8675 -2001.8675 5.0337725e-08 2.4456489e-07 1.7907608e-07 -2.726278e-07 -2001.8675 0 904700 -2001.8675 -2001.8675 1.4646008e-08 8.6953129e-08 9.0002825e-08 -1.3301793e-07 -2001.8675 0 904717 -2001.8675 -2001.8675 -6.4472994e-08 -2.3556756e-08 -1.2813935e-07 -4.1722876e-08 -2001.8675 0 Loop time of 2.3668 on 1 procs for 953 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 = -2001.83012433 -2001.86749689 -2001.86749689 Force two-norm initial, final = 12.0832 1.02285e-10 Force max component initial, final = 10.1667 9.20934e-11 Final line search alpha, max atom move = 1 9.20934e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9308 | 1.9308 | 1.9308 | 0.0 | 81.58 Neigh | 0.1814 | 0.1814 | 0.1814 | 0.0 | 7.66 Comm | 0.061932 | 0.061932 | 0.061932 | 0.0 | 2.62 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.04 Other | | 0.1914 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 162 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904717 -2001.214 -2001.214 4721.501 -3421.8552 5059.5098 12526.848 -2001.214 0 904800 -2001.2429 -2001.2429 91.201162 86.860468 404.35566 -217.61264 -2001.2429 0 904900 -2001.2434 -2001.2434 2.4105779 27.168038 -55.023929 35.087624 -2001.2434 0 905000 -2001.2434 -2001.2434 1.1416598 -1.6587365 1.9081672 3.1755486 -2001.2434 0 905100 -2001.2434 -2001.2434 -0.0023700466 0.05560309 0.021493843 -0.084207072 -2001.2434 0 905200 -2001.2434 -2001.2434 -0.023028918 0.093727049 -0.17708344 0.014269635 -2001.2434 0 905300 -2001.2434 -2001.2434 -0.011774098 -0.025626637 -0.011425192 0.001729535 -2001.2434 0 905400 -2001.2434 -2001.2434 -0.00067544935 -0.0003321416 -0.00059975543 -0.001094451 -2001.2434 0 905500 -2001.2434 -2001.2434 -3.3641262e-07 -6.893571e-07 4.5810909e-07 -7.7798984e-07 -2001.2434 0 905529 -2001.2434 -2001.2434 -3.4937154e-07 -5.2638696e-07 -1.9302569e-07 -3.2870198e-07 -2001.2434 0 Loop time of 1.88224 on 1 procs for 812 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.21398621 -2001.2433934 -2001.2433934 Force two-norm initial, final = 10.4928 4.7006e-10 Force max component initial, final = 9.00379 3.78464e-10 Final line search alpha, max atom move = 1 3.78464e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4104 | 1.4104 | 1.4104 | 0.0 | 74.93 Neigh | 0.24491 | 0.24491 | 0.24491 | 0.0 | 13.01 Comm | 0.058994 | 0.058994 | 0.058994 | 0.0 | 3.13 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.05 Other | | 0.1668 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 151 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905529 -2000.7316 -2000.7316 3639.0267 -2538.096 3650.2477 9804.9285 -2000.7316 0 905600 -2000.7494 -2000.7494 -59.568611 56.081881 -101.33852 -133.4492 -2000.7494 0 905700 -2000.7498 -2000.7498 -7.8501548 -19.985076 20.976533 -24.541921 -2000.7498 0 905800 -2000.7498 -2000.7498 0.91595863 3.7903766 -1.7986385 0.75613779 -2000.7498 0 905900 -2000.7498 -2000.7498 0.059812338 0.40602676 0.34281577 -0.56940552 -2000.7498 0 906000 -2000.7498 -2000.7498 -0.065266765 -0.056565218 -0.048653715 -0.090581362 -2000.7498 0 906100 -2000.7498 -2000.7498 -2.6752919e-05 0.00024943253 -0.00014708671 -0.00018260458 -2000.7498 0 906200 -2000.7498 -2000.7498 -2.6625281e-06 -2.0827069e-06 -5.8786229e-06 -2.6254588e-08 -2000.7498 0 906256 -2000.7498 -2000.7498 2.102037e-06 8.3194694e-07 3.0032468e-06 2.4709174e-06 -2000.7498 0 Loop time of 2.19355 on 1 procs for 727 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.73157689 -2000.74982858 -2000.74982858 Force two-norm initial, final = 8.11839 2.88939e-09 Force max component initial, final = 7.04892 2.15938e-09 Final line search alpha, max atom move = 1 2.15938e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6341 | 1.6341 | 1.6341 | 0.0 | 74.50 Neigh | 0.32052 | 0.32052 | 0.32052 | 0.0 | 14.61 Comm | 0.086263 | 0.086263 | 0.086263 | 0.0 | 3.93 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.04 Other | | 0.1516 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 129 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 : 906256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906256 -2000.407 -2000.407 2503.1738 -1554.7682 2385.4102 6678.8796 -2000.407 0 906300 -2000.4149 -2000.4149 -74.951671 606.36433 -18.65062 -812.56873 -2000.4149 0 906400 -2000.4154 -2000.4154 -16.049134 -34.849736 9.5541969 -22.851862 -2000.4154 0 906500 -2000.4154 -2000.4154 -7.0058045 -5.8731355 -24.688965 9.5446874 -2000.4154 0 906600 -2000.4154 -2000.4154 0.67050916 0.72771426 0.20012336 1.0836899 -2000.4154 0 906637 -2000.4154 -2000.4154 -0.23033753 -0.16780879 -0.21949591 -0.3037079 -2000.4154 0 Loop time of 0.892323 on 1 procs for 381 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 = -2000.40695956 -2000.415448 -2000.415448 Force two-norm initial, final = 5.47575 0.000417448 Force max component initial, final = 4.80238 0.000218375 Final line search alpha, max atom move = 1 0.000218375 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60714 | 0.60714 | 0.60714 | 0.0 | 68.04 Neigh | 0.1817 | 0.1817 | 0.1817 | 0.0 | 20.36 Comm | 0.032746 | 0.032746 | 0.032746 | 0.0 | 3.67 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.05 Other | | 0.0702 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 136 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906637 -2000.253 -2000.253 1204.8912 -830.61172 1184.286 3260.9994 -2000.253 0 906700 -2000.255 -2000.255 -62.36908 -95.715164 -139.50781 48.115733 -2000.255 0 906800 -2000.255 -2000.255 0.070976057 -1.3971776 0.44527115 1.1648346 -2000.255 0 906900 -2000.255 -2000.255 -0.64658256 -0.56231473 -0.49440635 -0.88302662 -2000.255 0 907000 -2000.255 -2000.255 0.1079674 -1.3635194 -0.32990635 2.017328 -2000.255 0 907100 -2000.255 -2000.255 -0.010864632 -0.012596537 -0.01574668 -0.0042506803 -2000.255 0 907200 -2000.255 -2000.255 -0.007278178 -0.00431867 -0.010760359 -0.0067555052 -2000.255 0 907300 -2000.255 -2000.255 -0.00010038777 -3.2052423e-05 -0.00012989601 -0.00013921488 -2000.255 0 907400 -2000.255 -2000.255 1.5240525e-05 2.9120106e-05 9.3235376e-06 7.2779316e-06 -2000.255 0 907479 -2000.255 -2000.255 4.2236258e-08 1.0788798e-07 1.7055223e-08 1.7655652e-09 -2000.255 0 Loop time of 2.2547 on 1 procs for 842 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 = -2000.25301299 -2000.25502352 -2000.25502352 Force two-norm initial, final = 2.68634 1.05051e-10 Force max component initial, final = 2.34508 7.75914e-11 Final line search alpha, max atom move = 1 7.75914e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.816 | 1.816 | 1.816 | 0.0 | 80.54 Neigh | 0.14564 | 0.14564 | 0.14564 | 0.0 | 6.46 Comm | 0.067652 | 0.067652 | 0.067652 | 0.0 | 3.00 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.04 Other | | 0.2243 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 907479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907479 -2000.2718 -2000.2718 -149.126 -16.468029 -117.85482 -313.05515 -2000.2718 0 907500 -2000.2718 -2000.2718 -0.84651676 7.589988 -12.078759 1.9492211 -2000.2718 0 907600 -2000.2718 -2000.2718 0.497828 0.42018125 -0.17542687 1.2487296 -2000.2718 0 907700 -2000.2718 -2000.2718 0.0079531351 -0.044871765 0.020068036 0.048663134 -2000.2718 0 907800 -2000.2718 -2000.2718 0.00080708254 -0.00010352627 0.0018723986 0.00065237525 -2000.2718 0 907882 -2000.2718 -2000.2718 2.0499963e-05 5.8679942e-05 -2.4211026e-05 2.7030973e-05 -2000.2718 0 Loop time of 1.30328 on 1 procs for 403 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 = -2000.27179975 -2000.27181572 -2000.27181572 Force two-norm initial, final = 0.249971 4.99068e-08 Force max component initial, final = 0.22514 4.22007e-08 Final line search alpha, max atom move = 1 4.22007e-08 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.089 | 1.089 | 1.089 | 0.0 | 83.56 Neigh | 0.059284 | 0.059284 | 0.059284 | 0.0 | 4.55 Comm | 0.023767 | 0.023767 | 0.023767 | 0.0 | 1.82 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.03 Other | | 0.1307 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 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 : 907882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907882 -2000.4634 -2000.4634 -1426.2133 795.11731 -1302.7858 -3770.9715 -2000.4634 0 907900 -2000.4657 -2000.4657 154.6264 327.58677 -131.94496 268.23739 -2000.4657 0 908000 -2000.4661 -2000.4661 10.344109 23.449795 22.237291 -14.654758 -2000.4661 0 908100 -2000.4661 -2000.4661 -7.5712452 -33.002705 0.24073911 10.04823 -2000.4661 0 908200 -2000.4661 -2000.4661 -1.8595966 -5.1803316 -3.4294056 3.0309475 -2000.4661 0 908300 -2000.4661 -2000.4661 0.0083426281 -0.012555587 0.040433059 -0.0028495876 -2000.4661 0 908394 -2000.4661 -2000.4661 0.012330564 -0.0055935596 -0.0086840354 0.051269285 -2000.4661 0 Loop time of 1.50997 on 1 procs for 512 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 = -2000.46335469 -2000.46606826 -2000.46606826 Force two-norm initial, final = 3.06255 3.86913e-05 Force max component initial, final = 2.71196 3.68714e-05 Final line search alpha, max atom move = 1 3.68714e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1174 | 1.1174 | 1.1174 | 0.0 | 74.00 Neigh | 0.20592 | 0.20592 | 0.20592 | 0.0 | 13.64 Comm | 0.04672 | 0.04672 | 0.04672 | 0.0 | 3.09 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.014911 | 0.014911 | 0.014911 | 0.0 | 0.99 Other | | 0.1249 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908394 -2000.8223 -2000.8223 -2442.8861 1906.3007 -2422.828 -6812.1309 -2000.8223 0 908400 -2000.8287 -2000.8287 676.31504 686.69161 9.5827585 1332.6707 -2000.8287 0 908500 -2000.8316 -2000.8316 23.690296 -31.16102 8.7508135 93.481094 -2000.8316 0 908600 -2000.8317 -2000.8317 -2.6271352 -8.8195547 -6.3196047 7.2577537 -2000.8317 0 908700 -2000.8317 -2000.8317 5.7813436 -1.2481573 11.352862 7.2393266 -2000.8317 0 908800 -2000.8317 -2000.8317 1.8490616 -0.22611705 7.637751 -1.8644492 -2000.8317 0 908900 -2000.8317 -2000.8317 0.10264881 0.092213774 -0.081779579 0.29751223 -2000.8317 0 909000 -2000.8317 -2000.8317 0.19353924 0.13344033 -0.11507598 0.56225338 -2000.8317 0 909100 -2000.8317 -2000.8317 0.027250191 0.025213627 0.028614022 0.027922925 -2000.8317 0 909147 -2000.8317 -2000.8317 0.00020019552 -0.003830896 -0.00077100327 0.0052024858 -2000.8317 0 Loop time of 1.72468 on 1 procs for 753 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 = -2000.82225836 -2000.83165511 -2000.83165511 Force two-norm initial, final = 5.63494 5.01059e-06 Force max component initial, final = 4.8987 3.74127e-06 Final line search alpha, max atom move = 1 3.74127e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2366 | 1.2366 | 1.2366 | 0.0 | 71.70 Neigh | 0.2613 | 0.2613 | 0.2613 | 0.0 | 15.15 Comm | 0.048427 | 0.048427 | 0.048427 | 0.0 | 2.81 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.012993 | 0.012993 | 0.012993 | 0.0 | 0.75 Other | | 0.1652 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 134 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 : 909147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909147 -2001.3347 -2001.3347 -3632.3337 2415.6251 -3595.9799 -9716.6462 -2001.3347 0 909200 -2001.3531 -2001.3531 -80.053947 -184.19066 -142.69352 86.722337 -2001.3531 0 909300 -2001.3539 -2001.3539 -102.52656 -73.389854 -33.701179 -200.48864 -2001.3539 0 909400 -2001.3539 -2001.3539 25.842639 20.079917 21.674253 35.773746 -2001.3539 0 909500 -2001.3539 -2001.3539 1.182029 -0.90980988 7.8946171 -3.4387202 -2001.3539 0 909553 -2001.3539 -2001.3539 -0.52092961 -0.62344887 -0.2950886 -0.64425136 -2001.3539 0 Loop time of 0.894355 on 1 procs for 406 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 = -2001.33473291 -2001.35392507 -2001.35392507 Force two-norm initial, final = 8.01322 0.000936172 Force max component initial, final = 6.98652 0.000463246 Final line search alpha, max atom move = 1 0.000463246 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6014 | 0.6014 | 0.6014 | 0.0 | 67.24 Neigh | 0.18008 | 0.18008 | 0.18008 | 0.0 | 20.14 Comm | 0.032448 | 0.032448 | 0.032448 | 0.0 | 3.63 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.04 Other | | 0.0799 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 158 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909553 -2001.9718 -2001.9718 -4355.8594 3349.4102 -4665.8682 -11751.12 -2001.9718 0 909600 -2001.9993 -2001.9993 165.09486 -15.265902 -308.62277 819.17326 -2001.9993 0 909700 -2002.0008 -2002.0008 -27.141173 -27.205257 43.75247 -97.970732 -2002.0008 0 909800 -2002.0009 -2002.0009 -17.125054 44.771043 -66.547298 -29.598907 -2002.0009 0 909900 -2002.0009 -2002.0009 3.8583135 4.135578 3.670651 3.7687115 -2002.0009 0 909960 -2002.0009 -2002.0009 -0.43710116 -0.93459925 -0.059387542 -0.3173167 -2002.0009 0 Loop time of 0.810147 on 1 procs for 407 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.97182016 -2002.00086245 -2002.00086245 Force two-norm initial, final = 9.84845 0.000926244 Force max component initial, final = 8.44781 0.000671663 Final line search alpha, max atom move = 1 0.000671663 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52298 | 0.52298 | 0.52298 | 0.0 | 64.55 Neigh | 0.18532 | 0.18532 | 0.18532 | 0.0 | 22.87 Comm | 0.034985 | 0.034985 | 0.034985 | 0.0 | 4.32 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.05 Other | | 0.06628 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 182 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909960 -2002.6807 -2002.6807 -4845.4279 4216.8608 -5707.8196 -13045.325 -2002.6807 0 910000 -2002.7136 -2002.7136 -148.4643 -73.175076 -388.58192 16.364094 -2002.7136 0 910100 -2002.7163 -2002.7163 -43.860123 30.213428 -37.316986 -124.47681 -2002.7163 0 910200 -2002.7163 -2002.7163 -10.48932 -17.506156 -8.0650759 -5.8967277 -2002.7163 0 910300 -2002.7163 -2002.7163 -3.416989 -5.2032028 -1.5782797 -3.4694847 -2002.7163 0 910400 -2002.7163 -2002.7163 -0.058130091 -0.04867643 0.085136549 -0.21085039 -2002.7163 0 910500 -2002.7163 -2002.7163 -0.012070879 -0.018389728 -0.0093515232 -0.0084713845 -2002.7163 0 910600 -2002.7163 -2002.7163 0.0006325255 0.006487537 -0.0013443487 -0.0032456118 -2002.7163 0 910700 -2002.7163 -2002.7163 -0.00027564849 -0.00040467194 -0.00053446635 0.00011219282 -2002.7163 0 910799 -2002.7163 -2002.7163 3.2268678e-07 1.8386387e-06 2.6075366e-07 -1.131332e-06 -2002.7163 0 Loop time of 1.76558 on 1 procs for 839 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 = -2002.68066187 -2002.71631952 -2002.71631952 Force two-norm initial, final = 11.1495 1.57647e-09 Force max component initial, final = 9.37616 1.32099e-09 Final line search alpha, max atom move = 1 1.32099e-09 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3094 | 1.3094 | 1.3094 | 0.0 | 74.16 Neigh | 0.20558 | 0.20558 | 0.20558 | 0.0 | 11.64 Comm | 0.10771 | 0.10771 | 0.10771 | 0.0 | 6.10 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.05 Other | | 0.1419 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 158 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910799 -2003.3724 -2003.3724 -4654.1272 5140.9313 -6615.1636 -12488.149 -2003.3724 0 910800 -2003.3746 -2003.3746 2773.0367 5213.7614 1439.1066 1666.242 -2003.3746 0 910900 -2003.4055 -2003.4055 -307.65172 -31.509977 -140.23155 -751.21363 -2003.4055 0 911000 -2003.4057 -2003.4057 -25.642333 13.634046 -5.9651672 -84.595878 -2003.4057 0 911100 -2003.4057 -2003.4057 -3.7877496 -4.360394 -5.1069214 -1.8959335 -2003.4057 0 911200 -2003.4057 -2003.4057 1.1130483 6.6351487 -0.029175039 -3.2668288 -2003.4057 0 911300 -2003.4057 -2003.4057 0.10912553 0.088198874 0.25634719 -0.017169472 -2003.4057 0 911400 -2003.4057 -2003.4057 -0.00044028593 0.0022300924 0.0029016225 -0.0064525726 -2003.4057 0 911427 -2003.4057 -2003.4057 0.0043726713 0.0051162485 0.0038186087 0.0041831568 -2003.4057 0 Loop time of 1.5641 on 1 procs for 628 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.37241818 -2003.40570517 -2003.40570517 Force two-norm initial, final = 11.2429 8.55225e-06 Force max component initial, final = 8.97355 3.6748e-06 Final line search alpha, max atom move = 1 3.6748e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0971 | 1.0971 | 1.0971 | 0.0 | 70.14 Neigh | 0.25985 | 0.25985 | 0.25985 | 0.0 | 16.61 Comm | 0.059874 | 0.059874 | 0.059874 | 0.0 | 3.83 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.04 Other | | 0.1464 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 150 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911427 -2003.9041 -2003.9041 -3434.4671 6184.7638 -7216.506 -9271.6591 -2003.9041 0 911500 -2003.9234 -2003.9234 -302.66083 -699.16245 -9.8940345 -198.92602 -2003.9234 0 911600 -2003.9236 -2003.9236 -1.8193117 -0.99866141 -6.3737484 1.9144746 -2003.9236 0 911700 -2003.9236 -2003.9236 4.9837889 1.3136193 -4.7736202 18.411368 -2003.9236 0 911767 -2003.9236 -2003.9236 -0.15201907 -0.049776604 -0.38428682 -0.021993781 -2003.9236 0 Loop time of 0.919186 on 1 procs for 340 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 = -2003.90410048 -2003.92360651 -2003.92360651 Force two-norm initial, final = 9.82632 0.000432164 Force max component initial, final = 6.66079 0.000276083 Final line search alpha, max atom move = 1 0.000276083 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64149 | 0.64149 | 0.64149 | 0.0 | 69.79 Neigh | 0.1705 | 0.1705 | 0.1705 | 0.0 | 18.55 Comm | 0.029488 | 0.029488 | 0.029488 | 0.0 | 3.21 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.04 Other | | 0.07722 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911767 -2004.0887 -2004.0887 -1105.3692 7115.7835 -7324.0776 -3107.8136 -2004.0887 0 911800 -2004.0919 -2004.0919 -188.49829 38.132003 -423.49952 -180.12736 -2004.0919 0 911900 -2004.092 -2004.092 -4.3082522 -3.1149159 -0.56568364 -9.244157 -2004.092 0 912000 -2004.092 -2004.092 2.7747077 2.8882334 2.6256253 2.8102644 -2004.092 0 912100 -2004.092 -2004.092 0.92574654 1.1431923 1.0149158 0.61913146 -2004.092 0 912200 -2004.092 -2004.092 0.19026889 0.15592407 0.20274667 0.21213594 -2004.092 0 912300 -2004.092 -2004.092 0.0010660653 0.0018391162 0.0014471152 -8.8035433e-05 -2004.092 0 912400 -2004.092 -2004.092 7.2026347e-06 3.669259e-06 9.8027742e-06 8.135871e-06 -2004.092 0 912466 -2004.092 -2004.092 1.7937739e-07 1.5936296e-07 3.9736144e-07 -1.8592221e-08 -2004.092 0 Loop time of 1.3859 on 1 procs for 699 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 = -2004.08866704 -2004.09203462 -2004.09203462 Force two-norm initial, final = 7.70821 3.37007e-10 Force max component initial, final = 5.26079 2.85475e-10 Final line search alpha, max atom move = 1 2.85475e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0711 | 1.0711 | 1.0711 | 0.0 | 77.29 Neigh | 0.11881 | 0.11881 | 0.11881 | 0.0 | 8.57 Comm | 0.042856 | 0.042856 | 0.042856 | 0.0 | 3.09 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.05 Other | | 0.1522 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 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 : 912466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912466 -2003.7485 -2003.7485 2380.9503 7655.4034 -6774.6299 6262.0774 -2003.7485 0 912500 -2003.757 -2003.757 105.8959 117.33606 143.97264 56.378984 -2003.757 0 912600 -2003.7576 -2003.7576 5.1674434 109.18325 -44.566361 -49.114559 -2003.7576 0 912700 -2003.7576 -2003.7576 -5.8469785 -7.0230807 -2.8336598 -7.684195 -2003.7576 0 912800 -2003.7576 -2003.7576 0.29517744 0.0089195398 1.6459383 -0.76932551 -2003.7576 0 912900 -2003.7576 -2003.7576 -0.53527943 -0.83348625 -0.78788556 0.015533521 -2003.7576 0 913000 -2003.7576 -2003.7576 -0.79777395 0.61508683 -0.65509648 -2.3533122 -2003.7576 0 913100 -2003.7576 -2003.7576 -0.34780168 -0.55359161 -0.26010985 -0.22970358 -2003.7576 0 913200 -2003.7576 -2003.7576 0.0023267289 -0.055454832 -0.0045893506 0.067024369 -2003.7576 0 913300 -2003.7576 -2003.7576 0.0028522479 0.00020132457 0.0015845107 0.0067709086 -2003.7576 0 913400 -2003.7576 -2003.7576 4.7601352e-05 4.1405963e-05 5.7215174e-05 4.4182918e-05 -2003.7576 0 913500 -2003.7576 -2003.7576 7.4307102e-06 7.9020963e-06 9.7986988e-06 4.5913354e-06 -2003.7576 0 913600 -2003.7576 -2003.7576 4.5352916e-08 1.6388023e-08 5.5599332e-08 6.4071395e-08 -2003.7576 0 913617 -2003.7576 -2003.7576 -2.2140199e-08 -4.4069343e-08 2.7823372e-09 -2.513359e-08 -2003.7576 0 Loop time of 2.56737 on 1 procs for 1151 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 = -2003.74851795 -2003.75757017 -2003.75757017 Force two-norm initial, final = 8.7588 7.26916e-11 Force max component initial, final = 5.4985 3.16493e-11 Final line search alpha, max atom move = 1 3.16493e-11 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9527 | 1.9527 | 1.9527 | 0.0 | 76.06 Neigh | 0.14493 | 0.14493 | 0.14493 | 0.0 | 5.65 Comm | 0.13252 | 0.13252 | 0.13252 | 0.0 | 5.16 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.01 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.05 Other | | 0.3356 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 140 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913617 -2002.8175 -2002.8175 6401.6352 7396.0796 -5646.2803 17455.106 -2002.8175 0 913700 -2002.8751 -2002.8751 82.156077 110.91974 32.607065 102.94142 -2002.8751 0 913800 -2002.876 -2002.876 -96.873392 -125.04982 114.26176 -279.83212 -2002.876 0 913900 -2002.876 -2002.876 -11.068343 -18.121384 9.3236742 -24.407319 -2002.876 0 914000 -2002.876 -2002.876 0.43315695 1.6992674 1.1745303 -1.5743268 -2002.876 0 914100 -2002.876 -2002.876 0.0088311017 -0.00950491 -0.029582996 0.065581211 -2002.876 0 914200 -2002.876 -2002.876 0.087620217 0.13346204 0.1270615 0.0023371121 -2002.876 0 914300 -2002.876 -2002.876 0.00086955198 0.0051992475 -0.006919197 0.0043286054 -2002.876 0 914400 -2002.876 -2002.876 1.4547021e-08 3.2850127e-06 -2.6078225e-06 -6.3354913e-07 -2002.876 0 914493 -2002.876 -2002.876 3.611286e-07 4.6493221e-07 1.6081061e-07 4.5764299e-07 -2002.876 0 Loop time of 2.09451 on 1 procs for 876 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 = -2002.81749352 -2002.87598125 -2002.87598125 Force two-norm initial, final = 14.8924 5.21483e-10 Force max component initial, final = 12.5385 3.34027e-10 Final line search alpha, max atom move = 1 3.34027e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5093 | 1.5093 | 1.5093 | 0.0 | 72.06 Neigh | 0.30467 | 0.30467 | 0.30467 | 0.0 | 14.55 Comm | 0.080362 | 0.080362 | 0.080362 | 0.0 | 3.84 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.05 Other | | 0.1989 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 184 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914493 -2001.4087 -2001.4087 10139.632 6411.0538 -4064.0839 28071.925 -2001.4087 0 914500 -2001.5052 -2001.5052 893.32541 -1494.9174 1477.8916 2697.002 -2001.5052 0 914600 -2001.5466 -2001.5466 90.557938 323.01464 -498.28356 446.94273 -2001.5466 0 914700 -2001.5476 -2001.5476 -15.274845 60.372543 6.4224207 -112.6195 -2001.5476 0 914800 -2001.5476 -2001.5476 3.2170542 7.5316797 -2.953651 5.0731339 -2001.5476 0 914900 -2001.5476 -2001.5476 0.58246682 0.59446419 0.081820066 1.0711162 -2001.5476 0 915000 -2001.5476 -2001.5476 -0.72759194 -0.36892894 -1.345752 -0.46809485 -2001.5476 0 915100 -2001.5476 -2001.5476 0.016978567 -0.032328217 -0.18036716 0.26363108 -2001.5476 0 915200 -2001.5476 -2001.5476 0.023787912 -0.16908086 -0.034420787 0.27486538 -2001.5476 0 915300 -2001.5476 -2001.5476 0.00065025389 0.0042588578 -0.0016837305 -0.00062436571 -2001.5476 0 915400 -2001.5476 -2001.5476 2.0183065e-05 1.9306914e-05 2.5542981e-05 1.5699299e-05 -2001.5476 0 915500 -2001.5476 -2001.5476 5.4860557e-06 9.1943945e-06 2.2063547e-06 5.057418e-06 -2001.5476 0 915595 -2001.5476 -2001.5476 -3.0611365e-08 -6.38961e-08 -2.8577565e-08 6.3956937e-10 -2001.5476 0 Loop time of 2.82652 on 1 procs for 1102 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 = -2001.40872884 -2001.54763224 -2001.54763224 Force two-norm initial, final = 22.0548 6.58878e-11 Force max component initial, final = 20.1704 4.59311e-11 Final line search alpha, max atom move = 1 4.59311e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1741 | 2.1741 | 2.1741 | 0.0 | 76.92 Neigh | 0.2683 | 0.2683 | 0.2683 | 0.0 | 9.49 Comm | 0.10974 | 0.10974 | 0.10974 | 0.0 | 3.88 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Modify | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 0.04 Other | | 0.2729 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 206 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915595 -1999.7497 -1999.7497 12514.953 4705.8722 -2685.7722 35524.759 -1999.7497 0 915600 -1999.888 -1999.888 -18106.062 -13525.272 -18238.307 -22554.607 -1999.888 0 915700 -1999.9579 -1999.9579 -616.96675 627.32215 -910.69962 -1567.5228 -1999.9579 0 915800 -1999.9583 -1999.9583 -12.230172 -228.48814 176.7841 15.013528 -1999.9583 0 915900 -1999.9583 -1999.9583 3.7677519 4.91073 6.4319072 -0.039381367 -1999.9583 0 916000 -1999.9583 -1999.9583 0.43881718 -7.2039314 -1.6832494 10.203632 -1999.9583 0 916100 -1999.9583 -1999.9583 2.4255705 3.0262877 2.1570512 2.0933726 -1999.9583 0 916200 -1999.9583 -1999.9583 0.16942535 0.19750837 0.27247814 0.038289525 -1999.9583 0 916300 -1999.9583 -1999.9583 -0.001001204 0.0071559477 -0.014562113 0.0044025533 -1999.9583 0 916400 -1999.9583 -1999.9583 0.0050716393 0.0046932293 0.0050041172 0.0055175713 -1999.9583 0 916500 -1999.9583 -1999.9583 -9.3808364e-06 0.00012514354 -0.00012999289 -2.3293164e-05 -1999.9583 0 916600 -1999.9583 -1999.9583 1.6759008e-07 -9.2433257e-08 3.9965366e-07 1.9554983e-07 -1999.9583 0 916625 -1999.9583 -1999.9583 4.2938795e-09 2.3950914e-08 6.8675519e-09 -1.7936827e-08 -1999.9583 0 Loop time of 2.24087 on 1 procs for 1030 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 = -1999.74970667 -1999.95834588 -1999.95834588 Force two-norm initial, final = 27.2812 3.68708e-11 Force max component initial, final = 25.5366 1.72279e-11 Final line search alpha, max atom move = 1 1.72279e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.657 | 1.657 | 1.657 | 0.0 | 73.95 Neigh | 0.32059 | 0.32059 | 0.32059 | 0.0 | 14.31 Comm | 0.06985 | 0.06985 | 0.06985 | 0.0 | 3.12 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.05 Other | | 0.192 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 226 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916625 -1998.0511 -1998.0511 13280.877 2952.7536 -1625.5271 38515.405 -1998.0511 0 916700 -1998.2856 -1998.2856 -72.227465 31.712443 600.08007 -848.47491 -1998.2856 0 916800 -1998.2901 -1998.2901 59.351754 -110.30157 221.95463 66.4022 -1998.2901 0 916900 -1998.2902 -1998.2902 3.4886409 -2.8365336 10.248827 3.0536296 -1998.2902 0 917000 -1998.2902 -1998.2902 7.7618072 8.3636597 15.478425 -0.55666294 -1998.2902 0 917100 -1998.2902 -1998.2902 2.4974737 3.0685753 4.8139553 -0.39010942 -1998.2902 0 917200 -1998.2902 -1998.2902 0.56986243 2.6619004 -0.14200749 -0.81030559 -1998.2902 0 917300 -1998.2902 -1998.2902 -0.082817447 -0.00013920432 -0.21515489 -0.03315825 -1998.2902 0 917400 -1998.2902 -1998.2902 0.019969775 0.059946958 0.027919703 -0.027957335 -1998.2902 0 917500 -1998.2902 -1998.2902 -9.2680411e-05 1.2788367e-05 -0.00016336684 -0.00012746276 -1998.2902 0 917600 -1998.2902 -1998.2902 -1.1794405e-05 -8.0146616e-06 -7.9404364e-06 -1.9428117e-05 -1998.2902 0 917621 -1998.2902 -1998.2902 3.6900621e-07 -3.4381111e-06 -1.8126426e-06 6.3577723e-06 -1998.2902 0 Loop time of 2.02369 on 1 procs for 996 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 = -1998.0511266 -1998.29017019 -1998.29017019 Force two-norm initial, final = 29.3684 5.60133e-09 Force max component initial, final = 27.7018 4.57235e-09 Final line search alpha, max atom move = 1 4.57235e-09 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.483 | 1.483 | 1.483 | 0.0 | 73.28 Neigh | 0.27469 | 0.27469 | 0.27469 | 0.0 | 13.57 Comm | 0.094674 | 0.094674 | 0.094674 | 0.0 | 4.68 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.05 Other | | 0.17 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 245 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917621 -1996.4417 -1996.4417 12851.324 1063.7896 -882.81366 38372.996 -1996.4417 0 917700 -1996.6721 -1996.6721 179.05768 -286.74403 544.98381 278.93326 -1996.6721 0 917800 -1996.6753 -1996.6753 -11.709489 -12.688321 -19.574979 -2.865167 -1996.6753 0 917900 -1996.6753 -1996.6753 -12.088301 -113.22299 81.082667 -4.1245783 -1996.6753 0 918000 -1996.6753 -1996.6753 -6.3313814 -9.1248223 -4.7733499 -5.0959719 -1996.6753 0 918100 -1996.6753 -1996.6753 2.7254053 -1.2119915 4.0790695 5.3091378 -1996.6753 0 918200 -1996.6753 -1996.6753 0.071218026 -0.53576129 -3.1569466 3.906362 -1996.6753 0 918300 -1996.6753 -1996.6753 0.1431627 0.39786453 -0.68034339 0.71196695 -1996.6753 0 918400 -1996.6753 -1996.6753 0.0043938883 0.0048068654 0.0041984138 0.0041763857 -1996.6753 0 918500 -1996.6753 -1996.6753 -6.9449254e-06 -7.4360935e-05 4.4160919e-05 9.3652392e-06 -1996.6753 0 918600 -1996.6753 -1996.6753 7.6408372e-08 1.7159534e-07 5.6429975e-08 1.1997994e-09 -1996.6753 0 918700 -1996.6753 -1996.6753 -4.6921915e-08 -5.1867157e-08 -3.288148e-08 -5.6017108e-08 -1996.6753 0 918730 -1996.6753 -1996.6753 7.1865386e-08 2.0575804e-07 5.514993e-08 -4.5311818e-08 -1996.6753 0 Loop time of 2.73503 on 1 procs for 1109 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 = -1996.44166708 -1996.67530542 -1996.67530542 Force two-norm initial, final = 29.156 1.82803e-10 Force max component initial, final = 27.6164 1.48192e-10 Final line search alpha, max atom move = 1 1.48192e-10 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0621 | 2.0621 | 2.0621 | 0.0 | 75.39 Neigh | 0.30244 | 0.30244 | 0.30244 | 0.0 | 11.06 Comm | 0.10574 | 0.10574 | 0.10574 | 0.0 | 3.87 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.04 Other | | 0.2634 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 228 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918730 -1994.9847 -1994.9847 11995.393 59.652173 -383.99107 36310.519 -1994.9847 0 918800 -1995.1868 -1995.1868 -1840.4567 -545.0441 -4144.9176 -831.40841 -1995.1868 0 918900 -1995.1902 -1995.1902 -29.407205 -64.544516 -4.2557918 -19.421306 -1995.1902 0 919000 -1995.1902 -1995.1902 23.788436 30.659511 15.818904 24.886894 -1995.1902 0 919100 -1995.1902 -1995.1902 0.69482539 4.8804369 -4.2443267 1.448366 -1995.1902 0 919200 -1995.1902 -1995.1902 0.013538735 0.057124147 -0.18843017 0.17192223 -1995.1902 0 919300 -1995.1902 -1995.1902 -0.015373674 -0.017702231 -0.0089823267 -0.019436465 -1995.1902 0 919400 -1995.1902 -1995.1902 0.00074602117 0.0005433413 0.00065769984 0.0010370224 -1995.1902 0 919500 -1995.1902 -1995.1902 6.7751503e-08 2.6639658e-07 4.5338932e-07 -5.1653139e-07 -1995.1902 0 919600 -1995.1902 -1995.1902 1.5642522e-07 3.6308475e-08 2.675472e-07 1.6541998e-07 -1995.1902 0 919607 -1995.1902 -1995.1902 -1.2534114e-07 -1.8438666e-07 -7.5933898e-08 -1.1570286e-07 -1995.1902 0 Loop time of 1.95678 on 1 procs for 877 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 = -1994.98469605 -1995.1902322 -1995.1902322 Force two-norm initial, final = 27.5407 2.12575e-10 Force max component initial, final = 26.1485 1.32878e-10 Final line search alpha, max atom move = 1 1.32878e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4974 | 1.4974 | 1.4974 | 0.0 | 76.52 Neigh | 0.25789 | 0.25789 | 0.25789 | 0.0 | 13.18 Comm | 0.060528 | 0.060528 | 0.060528 | 0.0 | 3.09 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.05 Other | | 0.1398 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 189 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919607 -1993.7018 -1993.7018 10770.574 -624.17128 -110.50525 33046.398 -1993.7018 0 919700 -1993.8695 -1993.8695 68.862891 -9.70122 179.56968 36.720214 -1993.8695 0 919800 -1993.871 -1993.871 -30.506207 70.967222 60.080792 -222.56663 -1993.871 0 919900 -1993.8711 -1993.8711 8.6494618 6.909605 10.336146 8.7026341 -1993.8711 0 920000 -1993.8711 -1993.8711 -1.9927003 -11.431884 1.6153452 3.8384381 -1993.8711 0 920100 -1993.8711 -1993.8711 0.13412309 0.2826562 -0.14290666 0.26261973 -1993.8711 0 920200 -1993.8711 -1993.8711 0.0007195088 -0.00022939983 0.003427117 -0.0010391908 -1993.8711 0 920300 -1993.8711 -1993.8711 0.00015979592 -0.00021879798 0.0002937475 0.00040443822 -1993.8711 0 920393 -1993.8711 -1993.8711 -3.0028716e-08 -5.0441192e-08 -9.5508076e-08 5.5863119e-08 -1993.8711 0 Loop time of 1.98662 on 1 procs for 786 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 = -1993.70183935 -1993.8710903 -1993.8710903 Force two-norm initial, final = 25.0376 1.5116e-10 Force max component initial, final = 23.8123 6.88555e-11 Final line search alpha, max atom move = 1 6.88555e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4432 | 1.4432 | 1.4432 | 0.0 | 72.64 Neigh | 0.26511 | 0.26511 | 0.26511 | 0.0 | 13.34 Comm | 0.067567 | 0.067567 | 0.067567 | 0.0 | 3.40 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.04 Other | | 0.2098 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 182 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920393 -1993.7707 -1993.7707 734.10512 174.92881 -270.98858 2298.3751 -1993.7707 0 920400 -1993.7713 -1993.7713 187.69706 15.025585 156.39011 391.67547 -1993.7713 0 920500 -1993.7716 -1993.7716 -8.802778 53.094828 -42.561285 -36.941877 -1993.7716 0 920600 -1993.7716 -1993.7716 0.012633537 -4.6966952 5.4180651 -0.68346927 -1993.7716 0 920700 -1993.7716 -1993.7716 -0.66776777 -0.36773396 -1.177005 -0.45856437 -1993.7716 0 920800 -1993.7716 -1993.7716 -0.38828683 0.21996468 0.85348471 -2.2383099 -1993.7716 0 920900 -1993.7716 -1993.7716 -0.06390063 -0.20934691 0.19630297 -0.17865795 -1993.7716 0 921000 -1993.7716 -1993.7716 0.021653492 0.10900363 -0.039410209 -0.0046329467 -1993.7716 0 921100 -1993.7716 -1993.7716 -0.0028496353 -0.027587108 0.010943831 0.0080943708 -1993.7716 0 921200 -1993.7716 -1993.7716 4.349432e-05 0.00014270796 -0.00019156112 0.00017933612 -1993.7716 0 921300 -1993.7716 -1993.7716 6.6212154e-07 -4.9025011e-05 6.1023835e-05 -1.001246e-05 -1993.7716 0 921400 -1993.7716 -1993.7716 2.5504728e-06 3.6148351e-06 1.6576464e-06 2.3789369e-06 -1993.7716 0 921450 -1993.7716 -1993.7716 2.4259995e-08 -1.4211352e-08 7.6380606e-08 1.061073e-08 -1993.7716 0 Loop time of 2.92831 on 1 procs for 1057 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.77066258 -1993.77159328 -1993.77159328 Force two-norm initial, final = 1.75547 7.25947e-11 Force max component initial, final = 1.65709 5.50718e-11 Final line search alpha, max atom move = 1 5.50718e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.345 | 2.345 | 2.345 | 0.0 | 80.08 Neigh | 0.17121 | 0.17121 | 0.17121 | 0.0 | 5.85 Comm | 0.063596 | 0.063596 | 0.063596 | 0.0 | 2.17 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.013835 | 0.013835 | 0.013835 | 0.0 | 0.47 Other | | 0.3344 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62474 ave 62474 max 62474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62474 Ave neighs/atom = 538.569 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 : 921450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921450 -1992.5011 -1992.5011 9364.1631 -1036.7021 -32.413904 29161.605 -1992.5011 0 921500 -1992.6284 -1992.6284 192.73495 186.91756 151.13675 240.15055 -1992.6284 0 921600 -1992.6325 -1992.6325 0.27883487 14.353563 -11.793783 -1.7232756 -1992.6325 0 921700 -1992.6326 -1992.6326 4.7894875 -9.3145906 26.880532 -3.1974789 -1992.6326 0 921800 -1992.6326 -1992.6326 0.47904775 0.60325812 1.1251551 -0.29126998 -1992.6326 0 921900 -1992.6326 -1992.6326 -0.15802873 0.050984897 -0.26912436 -0.25594673 -1992.6326 0 922000 -1992.6326 -1992.6326 -0.00067887562 5.3913322e-05 -0.0029284798 0.00083793962 -1992.6326 0 922100 -1992.6326 -1992.6326 -1.4956707e-05 7.2998461e-05 -1.6870141e-05 -0.00010099844 -1992.6326 0 922200 -1992.6326 -1992.6326 -3.5282712e-07 1.0446331e-05 -9.6074683e-06 -1.8973444e-06 -1992.6326 0 922281 -1992.6326 -1992.6326 -2.9602926e-08 4.1900188e-08 1.5793158e-08 -1.4650212e-07 -1992.6326 0 Loop time of 2.05865 on 1 procs for 831 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 = -1992.50114678 -1992.63259147 -1992.63259147 Force two-norm initial, final = 22.0798 2.12509e-10 Force max component initial, final = 21.026 1.0563e-10 Final line search alpha, max atom move = 1 1.0563e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5062 | 1.5062 | 1.5062 | 0.0 | 73.16 Neigh | 0.30529 | 0.30529 | 0.30529 | 0.0 | 14.83 Comm | 0.082974 | 0.082974 | 0.082974 | 0.0 | 4.03 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.04 Other | | 0.1631 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62450 ave 62450 max 62450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62450 Ave neighs/atom = 538.362 Neighbor list builds = 159 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922281 -1991.5749 -1991.5749 7840.2499 -1338.7014 49.348844 24810.102 -1991.5749 0 922300 -1991.6601 -1991.6601 -3093.976 -3902.0379 -3766.356 -1613.5339 -1991.6601 0 922400 -1991.6711 -1991.6711 -373.47459 -491.85899 -111.77872 -516.78604 -1991.6711 0 922500 -1991.6712 -1991.6712 -10.122847 43.880185 -68.486518 -5.7622085 -1991.6712 0 922600 -1991.6712 -1991.6712 -8.0945756 -8.3045665 10.299841 -26.279002 -1991.6712 0 922700 -1991.6712 -1991.6712 0.32803153 -2.4469739 3.154092 0.27697641 -1991.6712 0 922800 -1991.6712 -1991.6712 0.59686559 0.95006234 -1.3332788 2.1738132 -1991.6712 0 922900 -1991.6712 -1991.6712 -0.00253701 -1.4490684e-05 -0.0069620012 -0.00063453805 -1991.6712 0 923000 -1991.6712 -1991.6712 5.3971901e-05 0.0017065597 0.0011657544 -0.0027103984 -1991.6712 0 923100 -1991.6712 -1991.6712 -2.5770327e-07 -7.0954138e-07 2.9721343e-07 -3.6078185e-07 -1991.6712 0 923146 -1991.6712 -1991.6712 -4.0149977e-09 1.8319504e-08 1.1344729e-08 -4.1709226e-08 -1991.6712 0 Loop time of 2.08582 on 1 procs for 865 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 = -1991.57490866 -1991.67121896 -1991.67121896 Force two-norm initial, final = 18.7918 5.51939e-11 Force max component initial, final = 17.8977 3.00885e-11 Final line search alpha, max atom move = 1 3.00885e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.579 | 1.579 | 1.579 | 0.0 | 75.70 Neigh | 0.24891 | 0.24891 | 0.24891 | 0.0 | 11.93 Comm | 0.08451 | 0.08451 | 0.08451 | 0.0 | 4.05 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.04 Other | | 0.1723 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62450 ave 62450 max 62450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62450 Ave neighs/atom = 538.362 Neighbor list builds = 176 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923146 -1990.8125 -1990.8125 6371.4969 -1458.4744 29.69472 20543.27 -1990.8125 0 923200 -1990.8773 -1990.8773 664.02883 1027.2629 511.65869 453.16492 -1990.8773 0 923300 -1990.8793 -1990.8793 -7.021314 -0.59193583 -0.0056176901 -20.466388 -1990.8793 0 923400 -1990.8794 -1990.8794 -42.250704 -73.192112 -19.935568 -33.624432 -1990.8794 0 923500 -1990.8794 -1990.8794 -6.3273234 -10.758083 -1.3206149 -6.9032726 -1990.8794 0 923600 -1990.8794 -1990.8794 -0.14348016 -0.30807101 -0.77757769 0.6552082 -1990.8794 0 923700 -1990.8794 -1990.8794 0.38275375 0.42980776 0.96235035 -0.24389688 -1990.8794 0 923800 -1990.8794 -1990.8794 -0.19987776 -0.58678364 -0.87733054 0.86448089 -1990.8794 0 923900 -1990.8794 -1990.8794 -0.024011203 0.34744214 -0.57328007 0.15380432 -1990.8794 0 924000 -1990.8794 -1990.8794 0.0010778959 0.012259347 -0.004235603 -0.0047900561 -1990.8794 0 924100 -1990.8794 -1990.8794 -1.532202e-05 -0.00040228925 -0.00088558331 0.0012419065 -1990.8794 0 924183 -1990.8794 -1990.8794 -0.00058569171 -0.0013027443 -0.0004215079 -3.2822966e-05 -1990.8794 0 Loop time of 2.40455 on 1 procs for 1037 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 = -1990.81253804 -1990.87936558 -1990.87936558 Force two-norm initial, final = 15.568 1.96151e-06 Force max component initial, final = 14.8263 9.406e-07 Final line search alpha, max atom move = 1 9.406e-07 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8755 | 1.8755 | 1.8755 | 0.0 | 78.00 Neigh | 0.23555 | 0.23555 | 0.23555 | 0.0 | 9.80 Comm | 0.079781 | 0.079781 | 0.079781 | 0.0 | 3.32 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.04 Other | | 0.2123 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62466 ave 62466 max 62466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62466 Ave neighs/atom = 538.5 Neighbor list builds = 185 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924183 -1990.2053 -1990.2053 5085.8466 -1313.73 139.61798 16431.652 -1990.2053 0 924200 -1990.2423 -1990.2423 -313.74588 -1232.8257 -926.87176 1218.4598 -1990.2423 0 924300 -1990.2485 -1990.2485 -124.6605 -286.44302 -256.82878 169.29029 -1990.2485 0 924400 -1990.2486 -1990.2486 49.933455 81.891039 -0.65831755 68.567643 -1990.2486 0 924500 -1990.2487 -1990.2487 -2.6617401 -0.085763913 2.5421355 -10.441592 -1990.2487 0 924600 -1990.2487 -1990.2487 0.9116097 2.5853898 -1.8051499 1.9545891 -1990.2487 0 924700 -1990.2487 -1990.2487 0.20509945 0.21524016 0.15236602 0.24769218 -1990.2487 0 924800 -1990.2487 -1990.2487 0.0038082024 0.029792504 0.034173399 -0.052541296 -1990.2487 0 924900 -1990.2487 -1990.2487 -0.016780214 -0.015923215 -0.016925267 -0.017492159 -1990.2487 0 925000 -1990.2487 -1990.2487 -6.863481e-07 -3.2412499e-06 -4.9385826e-06 6.1207882e-06 -1990.2487 0 925100 -1990.2487 -1990.2487 -2.1217598e-07 3.2300771e-07 -1.9602878e-07 -7.6350689e-07 -1990.2487 0 925105 -1990.2487 -1990.2487 9.9635788e-08 2.6038081e-07 -5.712446e-08 9.5651017e-08 -1990.2487 0 Loop time of 2.08579 on 1 procs for 922 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 = -1990.20534784 -1990.2486664 -1990.2486664 Force two-norm initial, final = 12.4551 2.28161e-10 Force max component initial, final = 11.8634 1.88055e-10 Final line search alpha, max atom move = 1 1.88055e-10 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4461 | 1.4461 | 1.4461 | 0.0 | 69.33 Neigh | 0.31493 | 0.31493 | 0.31493 | 0.0 | 15.10 Comm | 0.10263 | 0.10263 | 0.10263 | 0.0 | 4.92 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.05 Other | | 0.2208 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62474 ave 62474 max 62474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62474 Ave neighs/atom = 538.569 Neighbor list builds = 252 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925105 -1989.7445 -1989.7445 3875.6203 -979.01077 113.19795 12492.674 -1989.7445 0 925200 -1989.7698 -1989.7698 -54.46453 -26.138171 -72.523788 -64.731631 -1989.7698 0 925300 -1989.7699 -1989.7699 -4.2831198 -13.300834 -8.3653478 8.8168227 -1989.7699 0 925400 -1989.7699 -1989.7699 -0.50445008 0.34133848 0.7418128 -2.5965015 -1989.7699 0 925500 -1989.7699 -1989.7699 -0.96811494 -1.3096079 -0.25780638 -1.3369305 -1989.7699 0 925600 -1989.7699 -1989.7699 -0.10354634 -0.01951616 -0.11206761 -0.17905525 -1989.7699 0 925700 -1989.7699 -1989.7699 -0.0012498939 0.0020111222 0.00045289488 -0.0062136989 -1989.7699 0 925800 -1989.7699 -1989.7699 -8.3779793e-05 -1.1824339e-05 -0.00015693272 -8.2582316e-05 -1989.7699 0 925878 -1989.7699 -1989.7699 -6.3964378e-07 4.7974593e-07 -1.4064867e-06 -9.9219061e-07 -1989.7699 0 Loop time of 1.45644 on 1 procs for 773 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 = -1989.7445437 -1989.7698959 -1989.7698959 Force two-norm initial, final = 9.46392 1.52206e-09 Force max component initial, final = 9.02234 1.016e-09 Final line search alpha, max atom move = 1 1.016e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1315 | 1.1315 | 1.1315 | 0.0 | 77.69 Neigh | 0.1352 | 0.1352 | 0.1352 | 0.0 | 9.28 Comm | 0.069202 | 0.069202 | 0.069202 | 0.0 | 4.75 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.05 Other | | 0.1195 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62410 ave 62410 max 62410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62410 Ave neighs/atom = 538.017 Neighbor list builds = 128 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925878 -1989.4235 -1989.4235 2575.3177 -847.83565 8.4242082 8565.3646 -1989.4235 0 925900 -1989.4344 -1989.4344 84.60629 593.28562 -415.61545 76.148704 -1989.4344 0 926000 -1989.4358 -1989.4358 6.344855 29.302648 -45.455953 35.187869 -1989.4358 0 926100 -1989.4358 -1989.4358 1.3349319 4.548008 6.7999028 -7.343115 -1989.4358 0 926200 -1989.4358 -1989.4358 -2.7559976 -1.8849939 -0.50110756 -5.8818913 -1989.4358 0 926300 -1989.4358 -1989.4358 -0.46320974 0.56529321 -1.6699805 -0.28494199 -1989.4358 0 926400 -1989.4358 -1989.4358 -0.047026211 -0.040055886 -0.2403634 0.13934065 -1989.4358 0 926500 -1989.4358 -1989.4358 0.0021096781 -0.0020568227 -0.15013916 0.15852502 -1989.4358 0 926600 -1989.4358 -1989.4358 -0.023602932 -0.028842553 -0.026624564 -0.015341679 -1989.4358 0 926700 -1989.4358 -1989.4358 -3.0033079e-07 2.7594517e-06 -1.1100138e-05 7.4396941e-06 -1989.4358 0 926749 -1989.4358 -1989.4358 7.4931037e-08 3.2304522e-07 -4.9992777e-08 -4.8259329e-08 -1989.4358 0 Loop time of 2.16772 on 1 procs for 871 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 = -1989.42349556 -1989.43577857 -1989.43577857 Force two-norm initial, final = 6.50336 2.95428e-10 Force max component initial, final = 6.1875 2.33406e-10 Final line search alpha, max atom move = 1 2.33406e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.602 | 1.602 | 1.602 | 0.0 | 73.90 Neigh | 0.3128 | 0.3128 | 0.3128 | 0.0 | 14.43 Comm | 0.0862 | 0.0862 | 0.0862 | 0.0 | 3.98 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.04 Other | | 0.1656 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62402 ave 62402 max 62402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62402 Ave neighs/atom = 537.948 Neighbor list builds = 144 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926749 -1989.2384 -1989.2384 1463.7468 -454.21753 -29.764516 4875.2225 -1989.2384 0 926800 -1989.2424 -1989.2424 205.32918 366.77041 -116.79799 366.01512 -1989.2424 0 926900 -1989.2425 -1989.2425 4.2994976 4.4755486 4.3995073 4.0234369 -1989.2425 0 927000 -1989.2425 -1989.2425 -3.0278412 -2.2431332 -6.4428026 -0.3975879 -1989.2425 0 927100 -1989.2425 -1989.2425 0.21896036 0.01081247 0.020211674 0.62585693 -1989.2425 0 927200 -1989.2425 -1989.2425 -0.028833745 0.036087862 -0.4040464 0.28145731 -1989.2425 0 927300 -1989.2425 -1989.2425 -0.00057406169 -0.0019906581 0.0053822725 -0.0051137995 -1989.2425 0 927400 -1989.2425 -1989.2425 -9.8907726e-06 -1.0488338e-05 -3.1416607e-06 -1.6042319e-05 -1989.2425 0 927500 -1989.2425 -1989.2425 1.468795e-06 1.9994674e-06 1.1618073e-06 1.2451103e-06 -1989.2425 0 927581 -1989.2425 -1989.2425 2.1990488e-07 2.1156502e-07 2.1153967e-07 2.3660996e-07 -1989.2425 0 Loop time of 1.5056 on 1 procs for 832 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 = -1989.23839039 -1989.2425056 -1989.2425056 Force two-norm initial, final = 3.7032 2.97889e-10 Force max component initial, final = 3.52238 1.70953e-10 Final line search alpha, max atom move = 1 1.70953e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.172 | 1.172 | 1.172 | 0.0 | 77.84 Neigh | 0.13234 | 0.13234 | 0.13234 | 0.0 | 8.79 Comm | 0.049636 | 0.049636 | 0.049636 | 0.0 | 3.30 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.05 Other | | 0.1506 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62357 ave 62357 max 62357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62357 Ave neighs/atom = 537.56 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927581 -1989.1856 -1989.1856 489.38308 23.383782 -41.96325 1486.7287 -1989.1856 0 927600 -1989.1859 -1989.1859 -174.62065 -331.22963 116.13586 -308.76819 -1989.1859 0 927700 -1989.186 -1989.186 -2.9313422 -15.191847 8.0462281 -1.6484076 -1989.186 0 927800 -1989.186 -1989.186 -3.1773333 -2.8133496 -5.2583646 -1.4602856 -1989.186 0 927900 -1989.186 -1989.186 0.79515699 0.12528047 1.3922149 0.86797564 -1989.186 0 928000 -1989.186 -1989.186 -0.85512846 -0.90190554 0.40741318 -2.070893 -1989.186 0 928081 -1989.186 -1989.186 0.18607543 -0.029979983 0.41540735 0.17279893 -1989.186 0 Loop time of 1.03174 on 1 procs for 500 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 = -1989.18561804 -1989.18598827 -1989.18598827 Force two-norm initial, final = 1.12165 0.000330964 Force max component initial, final = 1.07427 0.000300173 Final line search alpha, max atom move = 1 0.000300173 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83937 | 0.83937 | 0.83937 | 0.0 | 81.35 Neigh | 0.075864 | 0.075864 | 0.075864 | 0.0 | 7.35 Comm | 0.039003 | 0.039003 | 0.039003 | 0.0 | 3.78 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.05 Other | | 0.07691 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62327 ave 62327 max 62327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62327 Ave neighs/atom = 537.302 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 : 928081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928081 -1989.2639 -1989.2639 -607.66261 171.0455 -9.1370716 -1984.8963 -1989.2639 0 928100 -1989.2645 -1989.2645 212.08549 582.6544 189.91493 -136.31288 -1989.2645 0 928200 -1989.2646 -1989.2646 8.0293541 2.2360963 14.080325 7.7716408 -1989.2646 0 928300 -1989.2646 -1989.2646 -0.038967662 -1.7726932 3.2654632 -1.609673 -1989.2646 0 928400 -1989.2646 -1989.2646 0.48521328 1.5742617 0.21847734 -0.33709921 -1989.2646 0 928500 -1989.2646 -1989.2646 -0.035397941 -0.021176596 -0.0036670938 -0.081350133 -1989.2646 0 928600 -1989.2646 -1989.2646 -0.0024311277 -0.0022313743 -0.0036182011 -0.0014438078 -1989.2646 0 928700 -1989.2646 -1989.2646 -1.0886355e-05 -2.0516174e-05 -3.5923305e-06 -8.5505593e-06 -1989.2646 0 928785 -1989.2646 -1989.2646 8.5627098e-08 1.0135633e-07 5.2696676e-08 1.0282829e-07 -1989.2646 0 Loop time of 1.27553 on 1 procs for 704 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.26393452 -1989.26461956 -1989.26461956 Force two-norm initial, final = 1.50375 1.59521e-10 Force max component initial, final = 1.43428 7.43035e-11 Final line search alpha, max atom move = 1 7.43035e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0156 | 1.0156 | 1.0156 | 0.0 | 79.63 Neigh | 0.10021 | 0.10021 | 0.10021 | 0.0 | 7.86 Comm | 0.044341 | 0.044341 | 0.044341 | 0.0 | 3.48 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.06 Other | | 0.1144 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62381 ave 62381 max 62381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62381 Ave neighs/atom = 537.767 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928785 -1989.4744 -1989.4744 -1638.5151 459.82608 -97.145052 -5278.2264 -1989.4744 0 928800 -1989.4786 -1989.4786 351.56166 371.12467 -418.16919 1101.7295 -1989.4786 0 928900 -1989.4794 -1989.4794 35.881527 107.97155 79.797037 -80.12401 -1989.4794 0 929000 -1989.4794 -1989.4794 -19.531192 -3.3665085 -34.506941 -20.720128 -1989.4794 0 929100 -1989.4794 -1989.4794 0.75224069 -0.84312807 2.4134466 0.68640359 -1989.4794 0 929200 -1989.4794 -1989.4794 0.11113407 -2.7572676 1.739527 1.3511428 -1989.4794 0 929300 -1989.4794 -1989.4794 -0.15225431 -0.23410792 -0.078492285 -0.14416271 -1989.4794 0 929400 -1989.4794 -1989.4794 -0.041543427 -0.055108096 -0.032238937 -0.037283248 -1989.4794 0 929500 -1989.4794 -1989.4794 -0.0012303366 -0.027167779 -0.032332532 0.055809301 -1989.4794 0 929532 -1989.4794 -1989.4794 -0.00042795503 -0.002016259 0.0015529975 -0.00082060356 -1989.4794 0 Loop time of 1.40586 on 1 procs for 747 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 = -1989.47438698 -1989.47941541 -1989.47941541 Force two-norm initial, final = 4.004 2.07175e-06 Force max component initial, final = 3.81389 1.45671e-06 Final line search alpha, max atom move = 1 1.45671e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.028 | 1.028 | 1.028 | 0.0 | 73.12 Neigh | 0.19394 | 0.19394 | 0.19394 | 0.0 | 13.80 Comm | 0.065661 | 0.065661 | 0.065661 | 0.0 | 4.67 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.05 Other | | 0.1173 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62445 ave 62445 max 62445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62445 Ave neighs/atom = 538.319 Neighbor list builds = 150 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929532 -1989.8221 -1989.8221 -2596.2363 736.37779 15.563209 -8540.65 -1989.8221 0 929600 -1989.8351 -1989.8351 -242.49284 -279.30358 -150.99461 -297.18032 -1989.8351 0 929700 -1989.8355 -1989.8355 -10.821414 -24.144515 -1.2035152 -7.1162126 -1989.8355 0 929800 -1989.8355 -1989.8355 6.4048436 -3.1245648 23.3454 -1.0063047 -1989.8355 0 929900 -1989.8355 -1989.8355 -0.39911025 0.14913822 -0.34480328 -1.0016657 -1989.8355 0 930000 -1989.8355 -1989.8355 -0.51306503 -0.45681134 -0.41567805 -0.66670569 -1989.8355 0 930100 -1989.8355 -1989.8355 -0.22467507 -0.26250067 -0.28627402 -0.12525052 -1989.8355 0 930200 -1989.8355 -1989.8355 -0.11579919 -0.13450852 0.15236576 -0.36525483 -1989.8355 0 930300 -1989.8355 -1989.8355 -0.28731814 -0.28289106 -0.23036231 -0.34870105 -1989.8355 0 930400 -1989.8355 -1989.8355 -0.010218201 -0.0087888057 -0.012397086 -0.0094687107 -1989.8355 0 930500 -1989.8355 -1989.8355 0.0004167235 1.5099449e-05 0.00084663696 0.00038843409 -1989.8355 0 930600 -1989.8355 -1989.8355 -3.2440917e-07 -3.708312e-05 -2.4829114e-05 6.0939006e-05 -1989.8355 0 930686 -1989.8355 -1989.8355 -4.3396713e-07 -7.1774144e-07 -1.4094177e-07 -4.4321819e-07 -1989.8355 0 Loop time of 2.88975 on 1 procs for 1154 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 = -1989.82208568 -1989.83546071 -1989.83546071 Force two-norm initial, final = 6.47695 6.29119e-10 Force max component initial, final = 6.17053 5.18461e-10 Final line search alpha, max atom move = 1 5.18461e-10 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1936 | 2.1936 | 2.1936 | 0.0 | 75.91 Neigh | 0.27936 | 0.27936 | 0.27936 | 0.0 | 9.67 Comm | 0.12209 | 0.12209 | 0.12209 | 0.0 | 4.22 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.04 Other | | 0.2932 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 Neighbor list builds = 154 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930686 -1990.3115 -1990.3115 -3752.0777 874.54204 -200.92205 -11929.853 -1990.3115 0 930700 -1990.3326 -1990.3326 -77.21703 3071.5229 113.29251 -3416.4665 -1990.3326 0 930800 -1990.3376 -1990.3376 -4.9241027 -87.632554 87.389907 -14.529661 -1990.3376 0 930900 -1990.3376 -1990.3376 -4.8425684 12.576378 -47.471488 20.367404 -1990.3376 0 931000 -1990.3376 -1990.3376 -5.1816714 13.397071 -6.7734688 -22.168617 -1990.3376 0 931100 -1990.3376 -1990.3376 -2.2452262 -1.7617111 -3.5813473 -1.39262 -1990.3376 0 931200 -1990.3376 -1990.3376 -0.051977718 -0.2639433 0.33291834 -0.2249082 -1990.3376 0 931300 -1990.3376 -1990.3376 0.010797607 -0.20222182 0.031613657 0.20300098 -1990.3376 0 931400 -1990.3376 -1990.3376 -0.024345365 -0.024071651 -0.024657626 -0.024306818 -1990.3376 0 931500 -1990.3376 -1990.3376 0.011969741 0.025934214 -0.0035390331 0.013514044 -1990.3376 0 931600 -1990.3376 -1990.3376 3.9593553e-06 4.117409e-06 -6.1664722e-06 1.3927129e-05 -1990.3376 0 931700 -1990.3376 -1990.3376 1.8098033e-07 -2.8318343e-07 6.242051e-08 7.637039e-07 -1990.3376 0 931792 -1990.3376 -1990.3376 9.2186138e-08 -9.8478781e-08 2.40902e-07 1.3413519e-07 -1990.3376 0 Loop time of 2.97233 on 1 procs for 1106 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 = -1990.31145908 -1990.33764155 -1990.33764155 Force two-norm initial, final = 9.03204 2.63828e-10 Force max component initial, final = 8.61764 1.73978e-10 Final line search alpha, max atom move = 1 1.73978e-10 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1367 | 2.1367 | 2.1367 | 0.0 | 71.89 Neigh | 0.4055 | 0.4055 | 0.4055 | 0.0 | 13.64 Comm | 0.16265 | 0.16265 | 0.16265 | 0.0 | 5.47 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.04 Other | | 0.266 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 Neighbor list builds = 182 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931792 -1990.9497 -1990.9497 -4690.0241 1116.5045 -104.24609 -15082.331 -1990.9497 0 931800 -1990.9786 -1990.9786 -270.61584 -346.62815 860.87165 -1326.091 -1990.9786 0 931900 -1990.9922 -1990.9922 348.1931 709.17945 -197.8202 533.22004 -1990.9922 0 932000 -1990.9926 -1990.9926 -57.393437 -65.404938 -88.703041 -18.072332 -1990.9926 0 932100 -1990.9926 -1990.9926 3.5021632 -0.56943105 5.9479519 5.1279687 -1990.9926 0 932200 -1990.9926 -1990.9926 -0.05305446 -0.33850549 -0.15826736 0.33760947 -1990.9926 0 932300 -1990.9926 -1990.9926 0.97297245 -0.10044468 2.2362498 0.78311221 -1990.9926 0 932400 -1990.9926 -1990.9926 0.5497833 0.11190132 1.0401936 0.49725499 -1990.9926 0 932500 -1990.9926 -1990.9926 -0.086843865 -0.14240407 -0.032840075 -0.085287455 -1990.9926 0 932600 -1990.9926 -1990.9926 0.0033827618 0.0040283444 0.0026124747 0.0035074663 -1990.9926 0 932700 -1990.9926 -1990.9926 1.3663962e-06 -4.2317351e-06 -3.8459677e-06 1.2176891e-05 -1990.9926 0 932703 -1990.9926 -1990.9926 1.5714765e-06 -2.1062861e-05 1.7956049e-05 7.8212419e-06 -1990.9926 0 Loop time of 2.18966 on 1 procs for 911 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 = -1990.94969514 -1990.99262644 -1990.99262644 Force two-norm initial, final = 11.4246 2.08635e-08 Force max component initial, final = 10.8921 1.52057e-08 Final line search alpha, max atom move = 1 1.52057e-08 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6949 | 1.6949 | 1.6949 | 0.0 | 77.40 Neigh | 0.2086 | 0.2086 | 0.2086 | 0.0 | 9.53 Comm | 0.074554 | 0.074554 | 0.074554 | 0.0 | 3.40 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.04 Other | | 0.2105 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62517 ave 62517 max 62517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62517 Ave neighs/atom = 538.94 Neighbor list builds = 200 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932703 -1991.7455 -1991.7455 -5728.1378 1127.557 -37.087759 -18274.883 -1991.7455 0 932800 -1991.8091 -1991.8091 -907.20052 -1621.744 -680.76818 -419.08936 -1991.8091 0 932900 -1991.8098 -1991.8098 13.22557 -13.666268 34.553017 18.789962 -1991.8098 0 933000 -1991.8098 -1991.8098 -5.0629314 -20.841632 -3.5463512 9.199189 -1991.8098 0 933100 -1991.8098 -1991.8098 0.12010791 0.031995531 -0.41358417 0.74191237 -1991.8098 0 933200 -1991.8098 -1991.8098 0.53612324 0.39835438 1.1487662 0.061249098 -1991.8098 0 933300 -1991.8098 -1991.8098 -0.0028249978 -0.59378505 0.37617504 0.20913501 -1991.8098 0 933400 -1991.8098 -1991.8098 -0.014649838 -0.029477035 -0.0065617042 -0.0079107742 -1991.8098 0 933432 -1991.8098 -1991.8098 0.0025018047 -0.0705507 0.083834687 -0.0057785725 -1991.8098 0 Loop time of 2.51835 on 1 procs for 729 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.74552446 -1991.80984054 -1991.80984054 Force two-norm initial, final = 13.8352 7.941e-05 Force max component initial, final = 13.1934 6.05026e-05 Final line search alpha, max atom move = 1 6.05026e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8061 | 1.8061 | 1.8061 | 0.0 | 71.72 Neigh | 0.35468 | 0.35468 | 0.35468 | 0.0 | 14.08 Comm | 0.092741 | 0.092741 | 0.092741 | 0.0 | 3.68 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.013015 | 0.013015 | 0.013015 | 0.0 | 0.52 Other | | 0.2516 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62557 ave 62557 max 62557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62557 Ave neighs/atom = 539.284 Neighbor list builds = 182 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 : 933432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933432 -1992.7081 -1992.7081 -6750.0041 1110.1453 -13.485955 -21346.672 -1992.7081 0 933500 -1992.7965 -1992.7965 72.640964 -59.736394 -1.2719333 278.93122 -1992.7965 0 933600 -1992.798 -1992.798 36.972668 28.340906 55.806051 26.771047 -1992.798 0 933700 -1992.7981 -1992.7981 4.1907059 4.939489 8.7198059 -1.0871773 -1992.7981 0 933800 -1992.7981 -1992.7981 1.1075398 4.5552543 -12.558891 11.326256 -1992.7981 0 933900 -1992.7981 -1992.7981 -5.2644286 -3.291636 -6.6241693 -5.8774804 -1992.7981 0 933956 -1992.7981 -1992.7981 -0.11687379 -0.0025983301 -0.20084363 -0.14717942 -1992.7981 0 Loop time of 1.97598 on 1 procs for 524 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.70814865 -1992.79807143 -1992.79807143 Force two-norm initial, final = 16.1615 0.000237759 Force max component initial, final = 15.405 0.000144882 Final line search alpha, max atom move = 1 0.000144882 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2967 | 1.2967 | 1.2967 | 0.0 | 65.62 Neigh | 0.40535 | 0.40535 | 0.40535 | 0.0 | 20.51 Comm | 0.10139 | 0.10139 | 0.10139 | 0.0 | 5.13 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.03 Other | | 0.1718 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62565 ave 62565 max 62565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62565 Ave neighs/atom = 539.353 Neighbor list builds = 186 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933956 -1993.8449 -1993.8449 -7829.1795 831.33161 15.967842 -24334.838 -1993.8449 0 934000 -1993.9555 -1993.9555 -574.06979 -2015.0875 -2757.8251 3050.7033 -1993.9555 0 934100 -1993.9643 -1993.9643 -54.004666 -291.22521 0.092419107 129.11879 -1993.9643 0 934200 -1993.9644 -1993.9644 -2.2872875 -1.4619889 4.8775677 -10.277441 -1993.9644 0 934300 -1993.9644 -1993.9644 -7.1936534 -5.8959535 -3.5651059 -12.119901 -1993.9644 0 934400 -1993.9644 -1993.9644 -1.6330499 -2.2473211 -5.1323879 2.4805594 -1993.9644 0 934500 -1993.9644 -1993.9644 0.25893772 0.32448737 0.25676881 0.195557 -1993.9644 0 934600 -1993.9644 -1993.9644 -0.0062180928 0.049133942 -0.03621776 -0.03157046 -1993.9644 0 934644 -1993.9644 -1993.9644 -0.019671173 -0.045751193 0.035493413 -0.048755738 -1993.9644 0 Loop time of 2.16806 on 1 procs for 688 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 = -1993.84486124 -1993.96439714 -1993.96439714 Force two-norm initial, final = 18.4197 5.60733e-05 Force max component initial, final = 17.5534 3.51693e-05 Final line search alpha, max atom move = 1 3.51693e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5168 | 1.5168 | 1.5168 | 0.0 | 69.96 Neigh | 0.35716 | 0.35716 | 0.35716 | 0.0 | 16.47 Comm | 0.10856 | 0.10856 | 0.10856 | 0.0 | 5.01 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.04 Other | | 0.1845 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 214 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934644 -1995.1587 -1995.1587 -8908.9064 384.28502 149.96475 -27260.969 -1995.1587 0 934700 -1995.3061 -1995.3061 -823.02848 409.70538 -196.76605 -2682.0248 -1995.3061 0 934800 -1995.3106 -1995.3106 -19.549937 -20.909989 -36.419236 -1.3205876 -1995.3106 0 934900 -1995.3106 -1995.3106 -87.52835 -31.420255 -162.82294 -68.341854 -1995.3106 0 935000 -1995.3106 -1995.3106 -9.7120871 0.89543791 -17.108439 -12.92326 -1995.3106 0 935100 -1995.3106 -1995.3106 0.49065843 0.39298875 0.32170656 0.75727997 -1995.3106 0 935200 -1995.3106 -1995.3106 0.11272419 -0.15453117 0.21974307 0.27296066 -1995.3106 0 935300 -1995.3106 -1995.3106 0.24647547 0.39604366 0.36947845 -0.026095696 -1995.3106 0 935400 -1995.3106 -1995.3106 -0.38124851 -0.19802025 -0.50729903 -0.43842624 -1995.3106 0 935500 -1995.3106 -1995.3106 -0.0016930438 -0.001761335 0.00079810382 -0.0041159002 -1995.3106 0 935600 -1995.3106 -1995.3106 -1.9173765e-05 -4.4016243e-07 -3.9081187e-05 -1.7999946e-05 -1995.3106 0 935611 -1995.3106 -1995.3106 1.3532171e-06 -2.1468068e-07 8.2766133e-07 3.4466706e-06 -1995.3106 0 Loop time of 2.83588 on 1 procs for 967 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 = -1995.15873652 -1995.31062398 -1995.31062398 Force two-norm initial, final = 20.625 4.87484e-09 Force max component initial, final = 19.6539 2.48494e-09 Final line search alpha, max atom move = 1 2.48494e-09 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1242 | 2.1242 | 2.1242 | 0.0 | 74.90 Neigh | 0.35636 | 0.35636 | 0.35636 | 0.0 | 12.57 Comm | 0.12549 | 0.12549 | 0.12549 | 0.0 | 4.43 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.04 Other | | 0.2285 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 172 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935611 -1996.6422 -1996.6422 -9697.5266 -223.6075 385.10807 -29254.08 -1996.6422 0 935700 -1996.8231 -1996.8231 -228.2347 -87.437594 -383.02034 -214.24615 -1996.8231 0 935800 -1996.8236 -1996.8236 26.638727 -74.154388 214.32424 -60.253668 -1996.8236 0 935900 -1996.8236 -1996.8236 -186.07599 -81.844148 -158.77179 -317.61204 -1996.8236 0 936000 -1996.8236 -1996.8236 2.1943078 0.52442425 0.63647201 5.4220272 -1996.8236 0 936100 -1996.8236 -1996.8236 -0.54536715 -1.3427558 -1.4692682 1.1759226 -1996.8236 0 936200 -1996.8236 -1996.8236 -0.14584109 -0.099867584 0.0655482 -0.40320389 -1996.8236 0 936300 -1996.8236 -1996.8236 -0.2394355 -0.44259927 -0.085367665 -0.19033956 -1996.8236 0 936400 -1996.8236 -1996.8236 -0.005005521 0.0060216222 -0.0024184379 -0.018619747 -1996.8236 0 936500 -1996.8236 -1996.8236 0.0010573002 -0.0052085026 -0.0034315061 0.011811909 -1996.8236 0 936536 -1996.8236 -1996.8236 -0.012719779 -0.0076787027 -0.0024586283 -0.028022006 -1996.8236 0 Loop time of 2.68581 on 1 procs for 925 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 = -1996.64220226 -1996.8236017 -1996.8236017 Force two-norm initial, final = 22.1676 2.229e-05 Force max component initial, final = 21.0785 2.01916e-05 Final line search alpha, max atom move = 1 2.01916e-05 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9619 | 1.9619 | 1.9619 | 0.0 | 73.05 Neigh | 0.38454 | 0.38454 | 0.38454 | 0.0 | 14.32 Comm | 0.10091 | 0.10091 | 0.10091 | 0.0 | 3.76 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.04 Other | | 0.2373 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 238 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936536 -1998.2617 -1998.2617 -10372.208 -1226.9618 740.277 -30629.939 -1998.2617 0 936600 -1998.4581 -1998.4581 -981.48329 -348.02166 -578.69112 -2017.7371 -1998.4581 0 936700 -1998.4651 -1998.4651 66.457363 23.798392 -18.189349 193.76305 -1998.4651 0 936800 -1998.4653 -1998.4653 -5.4752428 -52.045387 -41.964618 77.584277 -1998.4653 0 936900 -1998.4653 -1998.4653 2.5080782 36.870438 -8.9229727 -20.423231 -1998.4653 0 937000 -1998.4653 -1998.4653 1.8878126 1.0009821 1.7059935 2.9564622 -1998.4653 0 937100 -1998.4653 -1998.4653 -0.43502699 -1.9354735 0.21922132 0.41117121 -1998.4653 0 937200 -1998.4653 -1998.4653 1.6818667 1.1152343 0.98692753 2.9434382 -1998.4653 0 937254 -1998.4653 -1998.4653 0.012499882 0.22924979 0.062919322 -0.25466947 -1998.4653 0 Loop time of 2.04992 on 1 procs for 718 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 = -1998.26169761 -1998.46529046 -1998.46529046 Force two-norm initial, final = 23.2523 0.000688038 Force max component initial, final = 22.0562 0.000183397 Final line search alpha, max atom move = 1 0.000183397 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.291 | 1.291 | 1.291 | 0.0 | 62.98 Neigh | 0.45958 | 0.45958 | 0.45958 | 0.0 | 22.42 Comm | 0.076936 | 0.076936 | 0.076936 | 0.0 | 3.75 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.04 Other | | 0.2215 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 239 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937254 -1999.9495 -1999.9495 -10648.92 -2429.5594 1244.7513 -30761.951 -1999.9495 0 937300 -2000.1496 -2000.1496 -2632.6032 -4012.8605 262.4939 -4147.4429 -2000.1496 0 937400 -2000.1573 -2000.1573 74.932058 2.427306 254.10379 -31.734919 -2000.1573 0 937500 -2000.1574 -2000.1574 23.309796 29.871232 30.04765 10.010507 -2000.1574 0 937600 -2000.1574 -2000.1574 11.88863 28.42261 6.8738981 0.36938183 -2000.1574 0 937700 -2000.1574 -2000.1574 -0.44963363 3.6302308 -4.9095642 -0.069567427 -2000.1574 0 937800 -2000.1574 -2000.1574 -0.30085676 -0.2302068 -0.66690685 -0.005456637 -2000.1574 0 937900 -2000.1574 -2000.1574 0.098286481 0.18586589 0.21244589 -0.10345233 -2000.1574 0 938000 -2000.1574 -2000.1574 -0.0015999258 -0.00027774988 -0.00041596104 -0.0041060665 -2000.1574 0 938100 -2000.1574 -2000.1574 -1.3541281e-06 -4.1065016e-05 3.7432059e-05 -4.2942746e-07 -2000.1574 0 938176 -2000.1574 -2000.1574 -1.3430748e-07 -2.3111431e-07 -1.4852282e-07 -2.3285297e-08 -2000.1574 0 Loop time of 2.15202 on 1 procs for 922 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 = -1999.94951564 -2000.15740789 -2000.15740789 Force two-norm initial, final = 23.4256 2.22995e-10 Force max component initial, final = 22.1372 1.66194e-10 Final line search alpha, max atom move = 1 1.66194e-10 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5544 | 1.5544 | 1.5544 | 0.0 | 72.23 Neigh | 0.29545 | 0.29545 | 0.29545 | 0.0 | 13.73 Comm | 0.10795 | 0.10795 | 0.10795 | 0.0 | 5.02 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.05 Other | | 0.193 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 193 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 : 938176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938176 -2001.5828 -2001.5828 -9973.0764 -3923.3611 2390.7604 -28386.629 -2001.5828 0 938200 -2001.7417 -2001.7417 -5579.4422 -7704.8418 -1746.5063 -7286.9786 -2001.7417 0 938300 -2001.7648 -2001.7648 -98.470044 -81.548689 -103.27772 -110.58372 -2001.7648 0 938400 -2001.7651 -2001.7651 -13.300349 -4.6813028 -13.521662 -21.698083 -2001.7651 0 938500 -2001.7652 -2001.7652 13.103334 14.361791 5.284248 19.663964 -2001.7652 0 938600 -2001.7652 -2001.7652 -2.1505369 -2.2624561 -2.5128719 -1.6762827 -2001.7652 0 938700 -2001.7652 -2001.7652 -1.1083012 -1.3474641 -1.3863559 -0.59108365 -2001.7652 0 938800 -2001.7652 -2001.7652 -0.097628399 0.34467193 -0.23304563 -0.4045115 -2001.7652 0 938900 -2001.7652 -2001.7652 -0.0026805612 -0.0070666789 -0.0026904088 0.0017154041 -2001.7652 0 939000 -2001.7652 -2001.7652 -0.0012277242 -0.0013748062 -0.0016361246 -0.00067224183 -2001.7652 0 939043 -2001.7652 -2001.7652 1.7134658e-06 2.395456e-06 -1.8702561e-06 4.6151974e-06 -2001.7652 0 Loop time of 2.18761 on 1 procs for 867 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.58283998 -2001.76516088 -2001.76516088 Force two-norm initial, final = 21.8336 6.93121e-09 Force max component initial, final = 20.4151 3.31956e-09 Final line search alpha, max atom move = 1 3.31956e-09 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6288 | 1.6288 | 1.6288 | 0.0 | 74.45 Neigh | 0.3211 | 0.3211 | 0.3211 | 0.0 | 14.68 Comm | 0.084399 | 0.084399 | 0.084399 | 0.0 | 3.86 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.04 Other | | 0.1522 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 217 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939043 -2002.9812 -2002.9812 -8598.3721 -5614.7998 3597.4424 -23777.759 -2002.9812 0 939100 -2003.1031 -2003.1031 -2113.9195 -2943.4752 -4672.5524 1274.2691 -2003.1031 0 939200 -2003.1061 -2003.1061 -30.581541 -84.509702 -84.376068 77.141148 -2003.1061 0 939300 -2003.1063 -2003.1063 63.098728 18.056643 161.51923 9.7203132 -2003.1063 0 939400 -2003.1063 -2003.1063 1.5636847 -10.733383 9.8401471 5.58429 -2003.1063 0 939500 -2003.1063 -2003.1063 -1.519901 -2.0475865 -2.0578865 -0.45423012 -2003.1063 0 939600 -2003.1063 -2003.1063 -0.0042260175 0.17806198 -0.20364184 0.01290181 -2003.1063 0 939688 -2003.1063 -2003.1063 -0.068063777 0.22039929 -0.31711844 -0.10747218 -2003.1063 0 Loop time of 1.51636 on 1 procs for 645 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 = -2002.98123303 -2003.10631218 -2003.10631218 Force two-norm initial, final = 18.7022 0.000313095 Force max component initial, final = 17.0909 0.000227807 Final line search alpha, max atom move = 1 0.000227807 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1125 | 1.1125 | 1.1125 | 0.0 | 73.37 Neigh | 0.25688 | 0.25688 | 0.25688 | 0.0 | 16.94 Comm | 0.04636 | 0.04636 | 0.04636 | 0.0 | 3.06 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.05 Other | | 0.0998 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 198 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939688 -2003.9419 -2003.9419 -6052.2001 -7409.8175 5252.4602 -15999.243 -2003.9419 0 939700 -2003.9861 -2003.9861 -883.03085 4518.1816 -3134.4162 -4032.858 -2003.9861 0 939800 -2003.9977 -2003.9977 -142.09076 -742.85093 -156.54266 473.12132 -2003.9977 0 939900 -2003.9978 -2003.9978 30.435801 45.189066 9.1319768 36.98636 -2003.9978 0 940000 -2003.9978 -2003.9978 1.5722699 -13.205992 -17.689341 35.612142 -2003.9978 0 940100 -2003.9978 -2003.9978 -7.0430342 -12.951662 -4.6930093 -3.4844307 -2003.9978 0 940200 -2003.9978 -2003.9978 0.40869366 1.0627896 0.68426135 -0.52096998 -2003.9978 0 940300 -2003.9978 -2003.9978 -0.018836624 -0.10458308 -0.13983678 0.18790999 -2003.9978 0 940400 -2003.9978 -2003.9978 -0.0047559731 0.022168811 -0.03588217 -0.00055455984 -2003.9978 0 940500 -2003.9978 -2003.9978 3.5652707e-05 -4.9859814e-05 8.970353e-05 6.7114406e-05 -2003.9978 0 940600 -2003.9978 -2003.9978 -6.2056635e-07 -7.2127688e-07 -3.5482884e-07 -7.8559333e-07 -2003.9978 0 940612 -2003.9978 -2003.9978 -1.0973878e-06 -7.1091263e-07 -3.0653794e-06 4.8412868e-07 -2003.9978 0 Loop time of 2.34163 on 1 procs for 924 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 = -2003.94188252 -2003.99783587 -2003.99783587 Force two-norm initial, final = 13.8081 2.37696e-09 Force max component initial, final = 11.4948 2.20122e-09 Final line search alpha, max atom move = 1 2.20122e-09 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7865 | 1.7865 | 1.7865 | 0.0 | 76.29 Neigh | 0.24096 | 0.24096 | 0.24096 | 0.0 | 10.29 Comm | 0.089098 | 0.089098 | 0.089098 | 0.0 | 3.80 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.04 Other | | 0.2238 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 174 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940612 -2004.3324 -2004.3324 -2289.8708 -7646.5584 6900.7337 -6123.7875 -2004.3324 0 940700 -2004.3416 -2004.3416 227.03988 336.63739 729.17789 -384.69563 -2004.3416 0 940800 -2004.3417 -2004.3417 -2.1396078 -0.31605156 -1.5457475 -4.5570243 -2004.3417 0 940900 -2004.3417 -2004.3417 -1.8007013 -1.2643485 -5.3653014 1.227546 -2004.3417 0 941000 -2004.3417 -2004.3417 1.3742348 -0.33154858 1.9356059 2.518647 -2004.3417 0 941017 -2004.3417 -2004.3417 -0.16774576 -0.34180371 0.23776239 -0.39919596 -2004.3417 0 Loop time of 1.30837 on 1 procs for 405 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 = -2004.33239011 -2004.34172735 -2004.34172735 Force two-norm initial, final = 8.74885 0.000540717 Force max component initial, final = 5.49214 0.000286733 Final line search alpha, max atom move = 1 0.000286733 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0048 | 1.0048 | 1.0048 | 0.0 | 76.80 Neigh | 0.16244 | 0.16244 | 0.16244 | 0.0 | 12.42 Comm | 0.03008 | 0.03008 | 0.03008 | 0.0 | 2.30 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.03 Other | | 0.1105 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 941017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941017 -2004.1812 -2004.1812 1088.4956 -7605.6775 7921.1781 2949.9862 -2004.1812 0 941100 -2004.1844 -2004.1844 36.263662 28.003846 25.139958 55.647182 -2004.1844 0 941200 -2004.1845 -2004.1845 1.0560844 0.10055565 2.9621744 0.10552325 -2004.1845 0 941300 -2004.1845 -2004.1845 1.5767262 -1.0098561 2.0121887 3.7278459 -2004.1845 0 941400 -2004.1845 -2004.1845 0.17593974 -0.20755166 0.21558597 0.51978489 -2004.1845 0 941500 -2004.1845 -2004.1845 -0.2724914 -0.96771811 -0.35188705 0.50213096 -2004.1845 0 941600 -2004.1845 -2004.1845 -0.034762498 0.040244274 -0.030591961 -0.11393981 -2004.1845 0 941700 -2004.1845 -2004.1845 0.028168156 0.029096873 0.023559135 0.031848461 -2004.1845 0 941747 -2004.1845 -2004.1845 -0.04277643 -0.035124535 -0.048268432 -0.044936323 -2004.1845 0 Loop time of 2.35349 on 1 procs for 730 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.18121609 -2004.1844682 -2004.1844682 Force two-norm initial, final = 8.2014 5.38199e-05 Force max component initial, final = 5.68879 3.46579e-05 Final line search alpha, max atom move = 1 3.46579e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6545 | 1.6545 | 1.6545 | 0.0 | 70.30 Neigh | 0.25497 | 0.25497 | 0.25497 | 0.0 | 10.83 Comm | 0.11852 | 0.11852 | 0.11852 | 0.0 | 5.04 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.03 Other | | 0.3245 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941747 -2003.6624 -2003.6624 3596.9225 -6878.4601 8145.4709 9523.7566 -2003.6624 0 941800 -2003.6808 -2003.6808 196.79072 282.16269 35.476329 272.73315 -2003.6808 0 941900 -2003.6816 -2003.6816 -61.911592 -30.714433 -98.249957 -56.770387 -2003.6816 0 942000 -2003.6816 -2003.6816 38.187716 29.588893 -2.5451628 87.519419 -2003.6816 0 942100 -2003.6816 -2003.6816 0.21339518 0.14691262 0.073080979 0.42019193 -2003.6816 0 942200 -2003.6816 -2003.6816 -0.44960268 -0.33058388 -0.71669511 -0.30152906 -2003.6816 0 942300 -2003.6816 -2003.6816 -0.021960811 -0.069054385 0.12766796 -0.12449601 -2003.6816 0 942400 -2003.6816 -2003.6816 -0.018938759 -0.019740885 -0.016061095 -0.021014298 -2003.6816 0 942500 -2003.6816 -2003.6816 -0.00012703181 -0.0043923745 0.0086474839 -0.0046362049 -2003.6816 0 942600 -2003.6816 -2003.6816 -7.2329129e-05 -0.00012783361 -1.8441538e-06 -8.7309629e-05 -2003.6816 0 942697 -2003.6816 -2003.6816 2.3476907e-06 3.0465155e-06 5.8639853e-07 3.4101582e-06 -2003.6816 0 Loop time of 2.09916 on 1 procs for 950 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 = -2003.66242621 -2003.68163064 -2003.68163064 Force two-norm initial, final = 10.5548 3.31958e-09 Force max component initial, final = 6.84004 2.44909e-09 Final line search alpha, max atom move = 1 2.44909e-09 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.61 | 1.61 | 1.61 | 0.0 | 76.70 Neigh | 0.17886 | 0.17886 | 0.17886 | 0.0 | 8.52 Comm | 0.10313 | 0.10313 | 0.10313 | 0.0 | 4.91 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.05 Other | | 0.2059 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 164 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942697 -2002.9808 -2002.9808 5117.3092 -5585.3471 7763.8627 13173.412 -2002.9808 0 942700 -2002.9857 -2002.9857 4451.7053 1403.511 1214.7479 10736.857 -2002.9857 0 942800 -2003.0139 -2003.0139 10.891742 -9.7577196 34.004108 8.4288366 -2003.0139 0 942900 -2003.0142 -2003.0142 -19.801113 6.903584 -54.299752 -12.007172 -2003.0142 0 943000 -2003.0142 -2003.0142 3.5426423 3.8662569 3.816307 2.945363 -2003.0142 0 943100 -2003.0142 -2003.0142 0.56624473 0.67181684 0.22501815 0.8018992 -2003.0142 0 943200 -2003.0142 -2003.0142 -0.03126321 -0.13243529 -0.042221168 0.080866825 -2003.0142 0 943300 -2003.0142 -2003.0142 -0.0051677763 -0.0090809557 -0.0041445674 -0.0022778058 -2003.0142 0 943400 -2003.0142 -2003.0142 0.00038459435 -0.00014692116 0.0011777609 0.0001229433 -2003.0142 0 943500 -2003.0142 -2003.0142 1.3702804e-07 -1.1900869e-07 2.2289272e-08 5.0780353e-07 -2003.0142 0 943527 -2003.0142 -2003.0142 -7.2189902e-09 -5.3617108e-08 6.2551904e-08 -3.0591766e-08 -2003.0142 0 Loop time of 2.06574 on 1 procs for 830 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 = -2002.98078563 -2003.01419054 -2003.01419054 Force two-norm initial, final = 12.151 8.72337e-11 Force max component initial, final = 9.46275 4.49359e-11 Final line search alpha, max atom move = 1 4.49359e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5043 | 1.5043 | 1.5043 | 0.0 | 72.82 Neigh | 0.28914 | 0.28914 | 0.28914 | 0.0 | 14.00 Comm | 0.072654 | 0.072654 | 0.072654 | 0.0 | 3.52 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.05 Other | | 0.1984 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 136 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943527 -2002.2895 -2002.2895 5356.3395 -4635.6553 6713.4373 13991.237 -2002.2895 0 943600 -2002.3249 -2002.3249 -258.41313 292.05667 -696.24789 -371.04818 -2002.3249 0 943700 -2002.3254 -2002.3254 -109.74214 -69.345993 -26.491135 -233.38929 -2002.3254 0 943800 -2002.3255 -2002.3255 6.9688924 -1.4464677 1.2271068 21.126038 -2002.3255 0 943900 -2002.3255 -2002.3255 -5.1957073 -12.039248 -0.10368997 -3.444184 -2002.3255 0 944000 -2002.3255 -2002.3255 -0.0020996679 -1.1291296 1.6485801 -0.5257495 -2002.3255 0 944100 -2002.3255 -2002.3255 0.081869192 -0.36150594 1.166222 -0.55910846 -2002.3255 0 944200 -2002.3255 -2002.3255 0.018166125 -0.097979733 0.05427111 0.098206999 -2002.3255 0 944300 -2002.3255 -2002.3255 -0.0026192151 -2.2213614e-05 -0.0036427187 -0.0041927129 -2002.3255 0 944400 -2002.3255 -2002.3255 2.1501808e-06 9.1775305e-06 6.5902846e-06 -9.3172726e-06 -2002.3255 0 944500 -2002.3255 -2002.3255 4.1374783e-07 -4.4625184e-06 4.7402417e-06 9.6352013e-07 -2002.3255 0 944530 -2002.3255 -2002.3255 -2.7178372e-07 -2.5430383e-08 -1.319353e-07 -6.5798548e-07 -2002.3255 0 Loop time of 2.02568 on 1 procs for 1003 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.28950198 -2002.32545778 -2002.32545778 Force two-norm initial, final = 12.1311 4.96857e-10 Force max component initial, final = 10.0525 4.72728e-10 Final line search alpha, max atom move = 1 4.72728e-10 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4602 | 1.4602 | 1.4602 | 0.0 | 72.09 Neigh | 0.26243 | 0.26243 | 0.26243 | 0.0 | 12.96 Comm | 0.090605 | 0.090605 | 0.090605 | 0.0 | 4.47 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.06 Other | | 0.211 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 182 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 : 944530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944530 -2001.6807 -2001.6807 4550.37 -3685.0134 5247.9484 12088.175 -2001.6807 0 944600 -2001.7082 -2001.7082 1117.7313 1157.3749 427.57293 1768.2461 -2001.7082 0 944700 -2001.7088 -2001.7088 64.013786 58.794712 68.498384 64.748263 -2001.7088 0 944800 -2001.7088 -2001.7088 -0.71485504 4.6134474 6.518783 -13.276795 -2001.7088 0 944900 -2001.7088 -2001.7088 1.4199524 -1.9912313 9.6410867 -3.3899982 -2001.7088 0 945000 -2001.7088 -2001.7088 -2.0724602 1.6203947 -5.2239474 -2.6138278 -2001.7088 0 945100 -2001.7088 -2001.7088 -0.88933728 -1.110799 -2.6702068 1.112994 -2001.7088 0 945200 -2001.7088 -2001.7088 0.21083767 0.072759035 0.38031348 0.1794405 -2001.7088 0 945214 -2001.7088 -2001.7088 -0.22334209 0.23503588 -0.0082001047 -0.89686204 -2001.7088 0 Loop time of 1.56886 on 1 procs for 684 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.68069381 -2001.70877991 -2001.70877991 Force two-norm initial, final = 10.2973 0.000739237 Force max component initial, final = 8.68724 0.000644509 Final line search alpha, max atom move = 1 0.000644509 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1787 | 1.1787 | 1.1787 | 0.0 | 75.13 Neigh | 0.20527 | 0.20527 | 0.20527 | 0.0 | 13.08 Comm | 0.053391 | 0.053391 | 0.053391 | 0.0 | 3.40 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.06 Other | | 0.1304 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 162 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945214 -2001.2004 -2001.2004 3614.777 -2647.4578 3881.7483 9610.0405 -2001.2004 0 945300 -2001.218 -2001.218 251.23857 349.2126 610.57351 -206.07041 -2001.218 0 945400 -2001.2182 -2001.2182 4.1357289 3.9757035 4.2838737 4.1476095 -2001.2182 0 945500 -2001.2182 -2001.2182 -3.2711542 -10.007629 -2.336333 2.5304996 -2001.2182 0 945600 -2001.2182 -2001.2182 -0.50256292 -3.8125688 5.2314288 -2.9265488 -2001.2182 0 945700 -2001.2182 -2001.2182 -0.011011044 -0.018976443 -0.0012659795 -0.012790708 -2001.2182 0 945800 -2001.2182 -2001.2182 -0.00011741076 0.00042251745 0.00072167 -0.0014964197 -2001.2182 0 945849 -2001.2182 -2001.2182 9.702e-06 8.3960367e-06 1.6087879e-05 4.6220846e-06 -2001.2182 0 Loop time of 1.62397 on 1 procs for 635 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.20041173 -2001.21819012 -2001.21819012 Force two-norm initial, final = 8.05928 1.91861e-08 Force max component initial, final = 6.90775 1.15656e-08 Final line search alpha, max atom move = 1 1.15656e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2477 | 1.2477 | 1.2477 | 0.0 | 76.83 Neigh | 0.17573 | 0.17573 | 0.17573 | 0.0 | 10.82 Comm | 0.057076 | 0.057076 | 0.057076 | 0.0 | 3.51 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.04 Other | | 0.1426 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 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 : 945849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945849 -2000.8776 -2000.8776 2556.8042 -1599.2246 2621.2778 6648.3595 -2000.8776 0 945900 -2000.8856 -2000.8856 -324.28006 8.9034952 -694.27105 -287.47261 -2000.8856 0 946000 -2000.886 -2000.886 24.259683 15.516048 29.074202 28.188798 -2000.886 0 946100 -2000.886 -2000.886 -8.1844106 3.7344695 -18.409431 -9.8782704 -2000.886 0 946200 -2000.886 -2000.886 -1.0640872 -1.791767 0.41539255 -1.8158871 -2000.886 0 946300 -2000.886 -2000.886 0.20505633 -0.095292469 0.73511156 -0.02465011 -2000.886 0 946400 -2000.886 -2000.886 -0.039011869 -0.046894282 -0.092312952 0.022171627 -2000.886 0 946500 -2000.886 -2000.886 0.0042226178 0.0058470079 0.0087348214 -0.0019139757 -2000.886 0 946600 -2000.886 -2000.886 1.8559193e-05 0.00014152499 7.3062836e-05 -0.00015891024 -2000.886 0 946700 -2000.886 -2000.886 -1.0167076e-07 -4.6216602e-07 1.6780846e-08 1.403729e-07 -2000.886 0 946753 -2000.886 -2000.886 7.462679e-08 4.7108938e-08 3.7156086e-08 1.3961535e-07 -2000.886 0 Loop time of 1.73266 on 1 procs for 904 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 = -2000.87762811 -2000.885964 -2000.885964 Force two-norm initial, final = 5.51222 1.12353e-10 Force max component initial, final = 4.77969 1.00372e-10 Final line search alpha, max atom move = 1 1.00372e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3281 | 1.3281 | 1.3281 | 0.0 | 76.65 Neigh | 0.1655 | 0.1655 | 0.1655 | 0.0 | 9.55 Comm | 0.069884 | 0.069884 | 0.069884 | 0.0 | 4.03 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.06 Other | | 0.1679 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946753 -2000.7251 -2000.7251 1125.9696 -871.43152 1155.5769 3093.7635 -2000.7251 0 946800 -2000.7269 -2000.7269 -75.622908 -57.829353 5.3685579 -174.40793 -2000.7269 0 946900 -2000.727 -2000.727 -2.1201237 -1.1683069 -2.5106812 -2.6813829 -2000.727 0 947000 -2000.727 -2000.727 -3.1485335 -3.964611 -4.2831371 -1.1978526 -2000.727 0 947100 -2000.727 -2000.727 -0.15777608 -0.37418351 0.38638288 -0.48552762 -2000.727 0 947200 -2000.727 -2000.727 -0.24152674 -0.38868119 -0.13380879 -0.20209023 -2000.727 0 947300 -2000.727 -2000.727 -0.11329324 -0.1941111 0.019016487 -0.1647851 -2000.727 0 947400 -2000.727 -2000.727 -0.18598647 -0.20692268 -0.43969281 0.088656069 -2000.727 0 947434 -2000.727 -2000.727 -0.083041113 -0.066555462 -0.088480061 -0.094087815 -2000.727 0 Loop time of 1.43782 on 1 procs for 681 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 = -2000.72511337 -2000.72701444 -2000.72701444 Force two-norm initial, final = 2.57673 0.000153603 Force max component initial, final = 2.22446 6.76499e-05 Final line search alpha, max atom move = 1 6.76499e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0763 | 1.0763 | 1.0763 | 0.0 | 74.86 Neigh | 0.17492 | 0.17492 | 0.17492 | 0.0 | 12.17 Comm | 0.040005 | 0.040005 | 0.040005 | 0.0 | 2.78 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.05 Other | | 0.1457 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 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 : 947434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947434 -2000.7462 -2000.7462 -165.11531 -5.6904029 -138.33007 -351.32546 -2000.7462 0 947500 -2000.7462 -2000.7462 17.653445 -25.64558 51.387221 27.218695 -2000.7462 0 947600 -2000.7462 -2000.7462 -1.7524306 -1.2558398 -3.0700394 -0.93141255 -2000.7462 0 947700 -2000.7462 -2000.7462 -0.048536232 -0.099510578 0.17126918 -0.2173673 -2000.7462 0 947800 -2000.7462 -2000.7462 -0.035846078 0.072368252 -0.019657993 -0.16024849 -2000.7462 0 947900 -2000.7462 -2000.7462 -0.014011319 -0.031889422 0.002791316 -0.012935851 -2000.7462 0 948000 -2000.7462 -2000.7462 2.589821e-05 -0.00014519909 -0.00082252731 0.001045421 -2000.7462 0 948100 -2000.7462 -2000.7462 6.0514597e-06 1.064027e-05 -7.8538968e-08 7.5926479e-06 -2000.7462 0 948200 -2000.7462 -2000.7462 -7.6294923e-08 2.1655595e-06 -2.4562951e-06 6.1850868e-08 -2000.7462 0 948254 -2000.7462 -2000.7462 2.3312365e-07 3.3837772e-08 4.4839123e-07 2.1714195e-07 -2000.7462 0 Loop time of 1.44125 on 1 procs for 820 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 = -2000.74622338 -2000.74624403 -2000.74624403 Force two-norm initial, final = 0.282082 3.64437e-10 Force max component initial, final = 0.252622 3.22415e-10 Final line search alpha, max atom move = 1 3.22415e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2232 | 1.2232 | 1.2232 | 0.0 | 84.87 Neigh | 0.025111 | 0.025111 | 0.025111 | 0.0 | 1.74 Comm | 0.045355 | 0.045355 | 0.045355 | 0.0 | 3.15 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.06 Other | | 0.1465 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 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 : 948254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948254 -2000.9402 -2000.9402 -1443.84 845.18881 -1405.4855 -3771.2233 -2000.9402 0 948300 -2000.9428 -2000.9428 -304.26706 -289.36881 134.99994 -758.4323 -2000.9428 0 948400 -2000.943 -2000.943 -20.652649 -7.0306697 -3.7450123 -51.182266 -2000.943 0 948500 -2000.943 -2000.943 1.7007992 7.0993061 -6.2608994 4.2639908 -2000.943 0 948600 -2000.943 -2000.943 -1.1695385 -2.4535704 -1.2218396 0.16679466 -2000.943 0 948700 -2000.943 -2000.943 -0.35577425 -0.23680699 -0.211365 -0.61915077 -2000.943 0 948800 -2000.943 -2000.943 -0.0087721994 -0.079657123 0.0047742604 0.048566264 -2000.943 0 948900 -2000.943 -2000.943 0.044653302 0.029189746 0.07075257 0.03401759 -2000.943 0 949000 -2000.943 -2000.943 0.013846059 0.0067283769 0.020830987 0.013978812 -2000.943 0 949100 -2000.943 -2000.943 3.2222654e-06 4.0439134e-05 -3.105454e-05 2.8220248e-07 -2000.943 0 949142 -2000.943 -2000.943 -2.2148038e-07 2.3617761e-08 -4.5293848e-07 -2.3512043e-07 -2000.943 0 Loop time of 1.43657 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.94021713 -2000.94296003 -2000.94296003 Force two-norm initial, final = 3.09391 7.15059e-10 Force max component initial, final = 2.71169 3.25665e-10 Final line search alpha, max atom move = 1 3.25665e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1356 | 1.1356 | 1.1356 | 0.0 | 79.05 Neigh | 0.10611 | 0.10611 | 0.10611 | 0.0 | 7.39 Comm | 0.053525 | 0.053525 | 0.053525 | 0.0 | 3.73 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.06 Other | | 0.1402 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949142 -2001.3014 -2001.3014 -2571.0135 1814.0376 -2640.3433 -6886.735 -2001.3014 0 949200 -2001.3106 -2001.3106 96.501305 -726.39977 918.09623 97.807456 -2001.3106 0 949300 -2001.3109 -2001.3109 -5.6143988 8.918445 3.0534836 -28.815125 -2001.3109 0 949400 -2001.3109 -2001.3109 2.3991801 3.1842278 2.5243976 1.4889148 -2001.3109 0 949500 -2001.3109 -2001.3109 1.3427208 -1.1548297 2.3976176 2.7853747 -2001.3109 0 949600 -2001.3109 -2001.3109 0.021190626 0.11232468 -0.03673698 -0.012015817 -2001.3109 0 949688 -2001.3109 -2001.3109 0.0063886629 0.044255791 0.0036954802 -0.028785282 -2001.3109 0 Loop time of 0.962438 on 1 procs for 546 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 = -2001.30144501 -2001.3109344 -2001.3109344 Force two-norm initial, final = 5.71553 3.82151e-05 Force max component initial, final = 4.95155 3.18144e-05 Final line search alpha, max atom move = 1 3.18144e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71205 | 0.71205 | 0.71205 | 0.0 | 73.98 Neigh | 0.12534 | 0.12534 | 0.12534 | 0.0 | 13.02 Comm | 0.036568 | 0.036568 | 0.036568 | 0.0 | 3.80 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.06 Other | | 0.08782 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949688 -2001.8148 -2001.8148 -3522.2888 2731.7401 -3820.4879 -9478.1185 -2001.8148 0 949700 -2001.8301 -2001.8301 -1238.2402 -1400.4206 -734.48505 -1579.8149 -2001.8301 0 949800 -2001.8335 -2001.8335 -15.935798 -22.791569 11.655871 -36.671697 -2001.8335 0 949900 -2001.8335 -2001.8335 -5.7958317 4.0837476 15.008656 -36.479899 -2001.8335 0 950000 -2001.8335 -2001.8335 -0.58793024 -1.0962594 -1.5569848 0.88945346 -2001.8335 0 950100 -2001.8335 -2001.8335 3.2445191 5.7464484 3.1970872 0.79002171 -2001.8335 0 950200 -2001.8335 -2001.8335 -0.19482372 0.69998639 0.74462408 -2.0290816 -2001.8335 0 950300 -2001.8335 -2001.8335 -0.02935668 0.014533423 -0.16643192 0.063828457 -2001.8335 0 950400 -2001.8335 -2001.8335 0.00065076939 -0.01302471 0.015364233 -0.00038721499 -2001.8335 0 950500 -2001.8335 -2001.8335 6.7059259e-05 -0.00028188393 0.0013677077 -0.00088464601 -2001.8335 0 950600 -2001.8335 -2001.8335 -1.5249305e-06 -1.8347355e-06 -4.8562846e-07 -2.2544277e-06 -2001.8335 0 950696 -2001.8335 -2001.8335 -3.1694581e-08 -6.3721961e-08 -5.6109681e-08 2.4747899e-08 -2001.8335 0 Loop time of 2.15163 on 1 procs for 1008 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 = -2001.81475411 -2001.83348718 -2001.83348718 Force two-norm initial, final = 7.96382 1.25349e-10 Force max component initial, final = 6.81387 4.57987e-11 Final line search alpha, max atom move = 1 4.57987e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6332 | 1.6332 | 1.6332 | 0.0 | 75.90 Neigh | 0.26469 | 0.26469 | 0.26469 | 0.0 | 12.30 Comm | 0.088454 | 0.088454 | 0.088454 | 0.0 | 4.11 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.05 Other | | 0.164 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 150 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950696 -2002.4466 -2002.4466 -4320.7652 3539.7181 -4995.8227 -11506.191 -2002.4466 0 950700 -2002.4617 -2002.4617 -1793.2182 4790.2258 3204.2272 -13374.108 -2002.4617 0 950800 -2002.4747 -2002.4747 -125.60277 -183.22947 -95.362885 -98.215964 -2002.4747 0 950900 -2002.4748 -2002.4748 -24.745303 -22.757787 -28.777507 -22.700616 -2002.4748 0 951000 -2002.4748 -2002.4748 -1.3759668 -3.6636083 1.1462413 -1.6105336 -2002.4748 0 951100 -2002.4748 -2002.4748 -0.15968096 -0.27196406 -0.17637049 -0.030708326 -2002.4748 0 951200 -2002.4748 -2002.4748 -0.0094366601 -0.005102401 -0.023538967 0.0003313875 -2002.4748 0 951300 -2002.4748 -2002.4748 -0.002730437 0.0046047982 -0.004759814 -0.0080362953 -2002.4748 0 951316 -2002.4748 -2002.4748 -0.00054303439 -0.0001754171 -0.0017005639 0.00024687778 -2002.4748 0 Loop time of 1.16704 on 1 procs for 620 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 = -2002.44663316 -2002.47476383 -2002.47476383 Force two-norm initial, final = 9.80175 1.3704e-06 Force max component initial, final = 8.27042 1.22215e-06 Final line search alpha, max atom move = 1 1.22215e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88156 | 0.88156 | 0.88156 | 0.0 | 75.54 Neigh | 0.13123 | 0.13123 | 0.13123 | 0.0 | 11.24 Comm | 0.054297 | 0.054297 | 0.054297 | 0.0 | 4.65 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.06 Other | | 0.09912 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 126 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951316 -2003.14 -2003.14 -4833.0199 4426.826 -6103.7232 -12822.162 -2003.14 0 951400 -2003.1736 -2003.1736 130.22415 -181.44059 198.28129 373.83174 -2003.1736 0 951500 -2003.1739 -2003.1739 -11.566075 -12.65663 -19.18604 -2.8555558 -2003.1739 0 951600 -2003.1739 -2003.1739 2.1962054 -4.2968906 6.4162741 4.4692326 -2003.1739 0 951700 -2003.1739 -2003.1739 -0.81093215 0.91726022 1.1218642 -4.4719209 -2003.1739 0 951789 -2003.1739 -2003.1739 -0.035129886 0.017321535 -0.15150664 0.028795449 -2003.1739 0 Loop time of 0.914391 on 1 procs for 473 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 = -2003.14002178 -2003.17392322 -2003.17392322 Force two-norm initial, final = 11.1384 0.000159092 Force max component initial, final = 9.21434 0.000108862 Final line search alpha, max atom move = 1 0.000108862 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63864 | 0.63864 | 0.63864 | 0.0 | 69.84 Neigh | 0.1645 | 0.1645 | 0.1645 | 0.0 | 17.99 Comm | 0.035875 | 0.035875 | 0.035875 | 0.0 | 3.92 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.05 Other | | 0.07478 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 162 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951789 -2003.7986 -2003.7986 -4348.8829 5525.4661 -7039.3661 -11532.749 -2003.7986 0 951800 -2003.8228 -2003.8228 1438.8415 1392.5411 1796.0299 1127.9536 -2003.8228 0 951900 -2003.828 -2003.828 220.15555 312.26157 588.83946 -240.63437 -2003.828 0 952000 -2003.8281 -2003.8281 -11.891246 -31.232312 -25.302649 20.861223 -2003.8281 0 952100 -2003.8281 -2003.8281 9.7082316 3.9966667 9.0580871 16.069941 -2003.8281 0 952200 -2003.8281 -2003.8281 1.0193665 7.6829299 9.8194812 -14.444312 -2003.8281 0 952300 -2003.8281 -2003.8281 0.015569118 0.12653313 -0.018923324 -0.060902448 -2003.8281 0 952400 -2003.8281 -2003.8281 0.0005321022 -0.0018133232 0.0023592343 0.0010503955 -2003.8281 0 Loop time of 1.12522 on 1 procs for 611 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 = -2003.79863026 -2003.82811977 -2003.82811977 Force two-norm initial, final = 10.8888 2.88785e-06 Force max component initial, final = 8.2858 1.69492e-06 Final line search alpha, max atom move = 1 1.69492e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78423 | 0.78423 | 0.78423 | 0.0 | 69.70 Neigh | 0.198 | 0.198 | 0.198 | 0.0 | 17.60 Comm | 0.045095 | 0.045095 | 0.045095 | 0.0 | 4.01 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.06 Other | | 0.0971 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 182 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952400 -2004.2699 -2004.2699 -3051.7343 6594.4988 -7642.2262 -8107.4754 -2004.2699 0 952500 -2004.2851 -2004.2851 299.76824 419.50049 -15.538851 495.34308 -2004.2851 0 952600 -2004.2853 -2004.2853 -6.8222549 -29.963372 -14.854504 24.351112 -2004.2853 0 952700 -2004.2853 -2004.2853 -3.3338158 4.8043638 -2.1505672 -12.655244 -2004.2853 0 952800 -2004.2853 -2004.2853 3.4829157 6.1529038 2.4531149 1.8427284 -2004.2853 0 952900 -2004.2853 -2004.2853 0.47917378 1.6886775 -0.057880109 -0.19327609 -2004.2853 0 953000 -2004.2853 -2004.2853 0.016744651 -0.0017287327 0.049409505 0.0025531797 -2004.2853 0 953100 -2004.2853 -2004.2853 0.0024150041 0.0030683968 0.0030449938 0.0011316218 -2004.2853 0 953200 -2004.2853 -2004.2853 -8.1489785e-07 -1.5470257e-07 -7.1254263e-07 -1.5774484e-06 -2004.2853 0 953273 -2004.2853 -2004.2853 -7.7469493e-08 -1.1593664e-08 -2.4578413e-07 2.4969313e-08 -2004.2853 0 Loop time of 1.93405 on 1 procs for 873 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 = -2004.26991929 -2004.28527399 -2004.28527399 Force two-norm initial, final = 9.52807 1.79846e-10 Force max component initial, final = 5.82368 1.76562e-10 Final line search alpha, max atom move = 1 1.76562e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3984 | 1.3984 | 1.3984 | 0.0 | 72.31 Neigh | 0.25697 | 0.25697 | 0.25697 | 0.0 | 13.29 Comm | 0.096009 | 0.096009 | 0.096009 | 0.0 | 4.96 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.05 Other | | 0.1815 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 176 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953273 -2004.3635 -2004.3635 -524.49723 7577.5258 -7697.8694 -1453.1481 -2004.3635 0 953300 -2004.3653 -2004.3653 -4.1681684 7.9586248 2.6569429 -23.120073 -2004.3653 0 953400 -2004.3654 -2004.3654 -2.0569502 4.3155454 -10.972264 0.48586845 -2004.3654 0 953500 -2004.3654 -2004.3654 0.98496252 2.4563164 4.4419079 -3.9433368 -2004.3654 0 953600 -2004.3654 -2004.3654 0.77382722 -0.46104959 1.8720412 0.91049004 -2004.3654 0 953700 -2004.3654 -2004.3654 0.024025245 -0.017718271 0.135751 -0.045956999 -2004.3654 0 953800 -2004.3654 -2004.3654 0.0074188958 -0.060845635 0.016841322 0.066261 -2004.3654 0 953900 -2004.3654 -2004.3654 -0.0080068733 0.00034625088 -0.012382033 -0.011984837 -2004.3654 0 954000 -2004.3654 -2004.3654 0.00016411074 0.00040433668 0.00042041276 -0.00033241721 -2004.3654 0 954100 -2004.3654 -2004.3654 3.7515579e-06 7.9089581e-06 7.540548e-06 -4.1948323e-06 -2004.3654 0 954147 -2004.3654 -2004.3654 6.9707934e-08 2.6875493e-07 -1.3104011e-09 -5.8320724e-08 -2004.3654 0 Loop time of 1.58471 on 1 procs for 874 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.36345269 -2004.36536835 -2004.36536835 Force two-norm initial, final = 7.83664 2.29239e-10 Force max component initial, final = 5.52868 1.92965e-10 Final line search alpha, max atom move = 1 1.92965e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3099 | 1.3099 | 1.3099 | 0.0 | 82.66 Neigh | 0.065424 | 0.065424 | 0.065424 | 0.0 | 4.13 Comm | 0.048657 | 0.048657 | 0.048657 | 0.0 | 3.07 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.06 Other | | 0.1597 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 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 : 954147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954147 -2003.9103 -2003.9103 3099.4244 8064.0531 -7075.0386 8309.2589 -2003.9103 0 954200 -2003.925 -2003.925 163.58651 188.50872 103.77663 198.47418 -2003.925 0 954300 -2003.9254 -2003.9254 -16.67541 -43.664809 -29.034219 22.672798 -2003.9254 0 954400 -2003.9254 -2003.9254 -1.6534355 1.3305691 4.9198784 -11.210754 -2003.9254 0 954500 -2003.9254 -2003.9254 0.085637393 0.74524091 0.38319067 -0.8715194 -2003.9254 0 954600 -2003.9254 -2003.9254 -0.39507218 -0.88491592 -0.1116605 -0.18864013 -2003.9254 0 954700 -2003.9254 -2003.9254 -0.14740634 -0.23980367 -0.077292874 -0.12512248 -2003.9254 0 954752 -2003.9254 -2003.9254 -0.094766641 -0.068021138 -0.15322683 -0.063051956 -2003.9254 0 Loop time of 1.4976 on 1 procs for 605 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 = -2003.91032881 -2003.92541575 -2003.92541575 Force two-norm initial, final = 9.97686 0.00019759 Force max component initial, final = 5.96764 0.00011009 Final line search alpha, max atom move = 1 0.00011009 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.037 | 1.037 | 1.037 | 0.0 | 69.24 Neigh | 0.24824 | 0.24824 | 0.24824 | 0.0 | 16.58 Comm | 0.066547 | 0.066547 | 0.066547 | 0.0 | 4.44 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.04 Other | | 0.145 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 162 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954752 -2002.8692 -2002.8692 7197.4113 7805.3457 -5804.165 19591.053 -2002.8692 0 954800 -2002.9395 -2002.9395 362.89751 2308.7296 -1519.7027 299.66563 -2002.9395 0 954900 -2002.9423 -2002.9423 -12.03824 17.172413 -24.152102 -29.135031 -2002.9423 0 955000 -2002.9423 -2002.9423 -0.34342243 52.400753 -44.500929 -8.9300912 -2002.9423 0 955100 -2002.9423 -2002.9423 0.23188398 -2.1670849 4.47466 -1.6119232 -2002.9423 0 955156 -2002.9423 -2002.9423 0.17750136 0.98130959 -0.33106312 -0.11774238 -2002.9423 0 Loop time of 0.890116 on 1 procs for 404 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 = -2002.86923084 -2002.94227476 -2002.94227476 Force two-norm initial, final = 16.492 0.00084756 Force max component initial, final = 14.072 0.000705003 Final line search alpha, max atom move = 1 0.000705003 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61514 | 0.61514 | 0.61514 | 0.0 | 69.11 Neigh | 0.14523 | 0.14523 | 0.14523 | 0.0 | 16.32 Comm | 0.030466 | 0.030466 | 0.030466 | 0.0 | 3.42 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.05 Other | | 0.09875 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955156 -2001.3774 -2001.3774 10773.058 6652.3983 -4236.9411 29903.717 -2001.3774 0 955200 -2001.5288 -2001.5288 300.78214 416.37263 -282.46875 768.44253 -2001.5288 0 955300 -2001.5337 -2001.5337 316.73916 409.65959 189.42481 351.13309 -2001.5337 0 955400 -2001.5339 -2001.5339 9.698564 5.1528226 9.1486943 14.794175 -2001.5339 0 955500 -2001.534 -2001.534 -48.083111 -54.836111 13.67033 -103.08355 -2001.534 0 955600 -2001.534 -2001.534 0.13907161 -0.42111511 0.16767244 0.67065749 -2001.534 0 955700 -2001.534 -2001.534 -0.092187745 -0.57691513 0.64968505 -0.34933316 -2001.534 0 955800 -2001.534 -2001.534 0.40592527 0.43351748 0.95284645 -0.16858812 -2001.534 0 955900 -2001.534 -2001.534 -0.13345176 -0.14861667 -0.11711142 -0.13462719 -2001.534 0 956000 -2001.534 -2001.534 -0.00014298411 0.0022922335 -0.001033067 -0.0016881189 -2001.534 0 956100 -2001.534 -2001.534 -6.2395293e-07 1.4237822e-06 -6.5291251e-06 3.2334841e-06 -2001.534 0 956195 -2001.534 -2001.534 -1.2249579e-07 -2.1520152e-08 -8.1575155e-08 -2.6439205e-07 -2001.534 0 Loop time of 1.94896 on 1 procs for 1039 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 = -2001.37743529 -2001.53396623 -2001.53396623 Force two-norm initial, final = 23.461 3.15621e-10 Force max component initial, final = 21.4861 1.89944e-10 Final line search alpha, max atom move = 1 1.89944e-10 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5094 | 1.5094 | 1.5094 | 0.0 | 77.45 Neigh | 0.21415 | 0.21415 | 0.21415 | 0.0 | 10.99 Comm | 0.067526 | 0.067526 | 0.067526 | 0.0 | 3.46 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.05 Other | | 0.1567 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 205 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956195 -1999.6692 -1999.6692 12885.105 4836.7505 -2811.1829 36629.749 -1999.6692 0 956200 -1999.8173 -1999.8173 -18584.28 -13942.531 -18763.472 -23046.835 -1999.8173 0 956300 -1999.8916 -1999.8916 -1103.4573 -107.56457 -2320.3848 -882.42262 -1999.8916 0 956400 -1999.892 -1999.892 -80.0824 -36.309489 -190.67709 -13.26062 -1999.892 0 956500 -1999.8921 -1999.8921 9.5200638 23.01397 28.546601 -23.00038 -1999.8921 0 956600 -1999.8921 -1999.8921 1.3175594 1.3503943 1.3337439 1.26854 -1999.8921 0 956700 -1999.8921 -1999.8921 -0.050437533 -0.5029827 1.0901382 -0.73846811 -1999.8921 0 956800 -1999.8921 -1999.8921 -0.019509722 -0.056534925 -0.056907461 0.054913219 -1999.8921 0 956900 -1999.8921 -1999.8921 3.3709174e-05 -0.0024931114 -2.7246784e-06 0.0025969636 -1999.8921 0 957000 -1999.8921 -1999.8921 -0.0002377221 0.0002719399 0.00055697548 -0.0015420817 -1999.8921 0 957071 -1999.8921 -1999.8921 4.0230511e-05 -5.5547269e-06 -1.4833119e-05 0.00014107938 -1999.8921 0 Loop time of 2.15521 on 1 procs for 876 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 = -1999.66917055 -1999.89206668 -1999.89206668 Force two-norm initial, final = 28.1477 1.02308e-07 Force max component initial, final = 26.331 1.01402e-07 Final line search alpha, max atom move = 1 1.01402e-07 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4989 | 1.4989 | 1.4989 | 0.0 | 69.55 Neigh | 0.37845 | 0.37845 | 0.37845 | 0.0 | 17.56 Comm | 0.077738 | 0.077738 | 0.077738 | 0.0 | 3.61 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.04 Other | | 0.199 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 206 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957071 -1997.9458 -1997.9458 13559.091 3023.9273 -1694.9638 39348.31 -1997.9458 0 957100 -1998.178 -1998.178 -5217.6214 -6140.4767 -9087.6704 -424.71721 -1998.178 0 957200 -1998.1944 -1998.1944 -90.798845 -281.40241 -89.945226 98.951105 -1998.1944 0 957300 -1998.1945 -1998.1945 -96.736026 -108.07446 -113.39566 -68.737954 -1998.1945 0 957400 -1998.1945 -1998.1945 -12.502378 -10.003557 -22.330533 -5.1730435 -1998.1945 0 957500 -1998.1945 -1998.1945 0.83979895 0.69834704 1.2194068 0.60164305 -1998.1945 0 957600 -1998.1945 -1998.1945 0.1220858 0.14997242 0.077805303 0.13847967 -1998.1945 0 957700 -1998.1945 -1998.1945 -0.0052189281 -0.0017810415 -0.011823184 -0.0020525589 -1998.1945 0 957800 -1998.1945 -1998.1945 -5.486456e-08 -2.2833441e-05 4.4953015e-05 -2.2284168e-05 -1998.1945 0 957849 -1998.1945 -1998.1945 6.6986796e-08 9.4903009e-08 8.0409828e-08 2.5647551e-08 -1998.1945 0 Loop time of 1.80783 on 1 procs for 778 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 = -1997.94582285 -1998.19451171 -1998.19451171 Force two-norm initial, final = 30.0033 3.17488e-10 Force max component initial, final = 28.3015 8.71998e-11 Final line search alpha, max atom move = 1 8.71998e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2842 | 1.2842 | 1.2842 | 0.0 | 71.03 Neigh | 0.30135 | 0.30135 | 0.30135 | 0.0 | 16.67 Comm | 0.06261 | 0.06261 | 0.06261 | 0.0 | 3.46 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.05 Other | | 0.1586 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 217 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957849 -1996.3283 -1996.3283 12990.085 1102.8338 -949.2165 38816.636 -1996.3283 0 957900 -1996.5573 -1996.5573 230.06458 131.36011 323.53599 235.29763 -1996.5573 0 958000 -1996.5658 -1996.5658 99.022594 165.47005 117.31504 14.282698 -1996.5658 0 958100 -1996.5659 -1996.5659 -86.838251 -66.505252 -185.89517 -8.1143303 -1996.5659 0 958200 -1996.566 -1996.566 -5.7330469 -5.3277438 -6.2599833 -5.6114135 -1996.566 0 958300 -1996.566 -1996.566 -1.3114978 -1.0985441 2.1593889 -4.9953383 -1996.566 0 958400 -1996.566 -1996.566 -0.25323683 -0.31472035 -0.38619896 -0.058791176 -1996.566 0 958500 -1996.566 -1996.566 0.016140579 0.0021101671 0.027499174 0.018812398 -1996.566 0 958600 -1996.566 -1996.566 -3.4380012e-05 0.00034572102 0.0010024936 -0.0014513547 -1996.566 0 958683 -1996.566 -1996.566 2.6777649e-08 3.9472051e-08 1.8816407e-08 2.2044488e-08 -1996.566 0 Loop time of 2.19934 on 1 procs for 834 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 = -1996.32833334 -1996.56596004 -1996.56596004 Force two-norm initial, final = 29.4925 1.17336e-10 Force max component initial, final = 27.9368 3.1344e-11 Final line search alpha, max atom move = 1 3.1344e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5395 | 1.5395 | 1.5395 | 0.0 | 70.00 Neigh | 0.32922 | 0.32922 | 0.32922 | 0.0 | 14.97 Comm | 0.080739 | 0.080739 | 0.080739 | 0.0 | 3.67 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.04 Other | | 0.2488 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 222 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958683 -1994.8683 -1994.8683 12059.131 87.472784 -446.74216 36536.662 -1994.8683 0 958700 -1995.0477 -1995.0477 2929.4685 -171.41253 -1745.858 10705.676 -1995.0477 0 958800 -1995.0756 -1995.0756 -91.39298 -123.02728 -9.1919314 -141.95973 -1995.0756 0 958900 -1995.0759 -1995.0759 13.654445 -20.893216 36.610824 25.245727 -1995.0759 0 959000 -1995.0759 -1995.0759 -36.163202 -29.125694 -38.421995 -40.941918 -1995.0759 0 959100 -1995.0759 -1995.0759 -2.0849303 -2.7701503 -2.0060328 -1.4786078 -1995.0759 0 959200 -1995.0759 -1995.0759 -1.2808917 -2.1050992 -1.249327 -0.48824905 -1995.0759 0 959300 -1995.0759 -1995.0759 -0.75670753 -1.4740248 0.95656651 -1.7526643 -1995.0759 0 959400 -1995.0759 -1995.0759 0.73676015 0.87986289 1.0455099 0.28490766 -1995.0759 0 959500 -1995.0759 -1995.0759 0.00038590322 0.00010138968 0.00092880985 0.00012751014 -1995.0759 0 959600 -1995.0759 -1995.0759 2.8043151e-06 2.2458273e-06 1.169317e-05 -5.5260516e-06 -1995.0759 0 959700 -1995.0759 -1995.0759 1.5821651e-07 1.179383e-07 7.8794379e-07 -4.3123257e-07 -1995.0759 0 959724 -1995.0759 -1995.0759 -6.1540393e-08 -2.381606e-07 -1.6338561e-07 2.1692503e-07 -1995.0759 0 Loop time of 3.03405 on 1 procs for 1041 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 = -1994.8683405 -1995.07591905 -1995.07591905 Force two-norm initial, final = 27.7106 2.83132e-10 Force max component initial, final = 26.3125 1.71638e-10 Final line search alpha, max atom move = 1 1.71638e-10 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2597 | 2.2597 | 2.2597 | 0.0 | 74.48 Neigh | 0.40262 | 0.40262 | 0.40262 | 0.0 | 13.27 Comm | 0.088679 | 0.088679 | 0.088679 | 0.0 | 2.92 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.013338 | 0.013338 | 0.013338 | 0.0 | 0.44 Other | | 0.2694 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 222 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959724 -1993.5875 -1993.5875 10786.572 -604.3817 -166.96091 33131.059 -1993.5875 0 959800 -1993.7549 -1993.7549 -638.20607 -2079.2788 358.09041 -193.42984 -1993.7549 0 959900 -1993.7573 -1993.7573 15.274215 -8.9396876 77.264792 -22.502461 -1993.7573 0 960000 -1993.7574 -1993.7574 -3.8932369 -15.394637 9.019355 -5.3044281 -1993.7574 0 960100 -1993.7574 -1993.7574 -0.45403364 -0.19618468 -0.66753185 -0.4983844 -1993.7574 0 960166 -1993.7574 -1993.7574 0.31063436 0.2510893 0.4151088 0.26570496 -1993.7574 0 Loop time of 0.806141 on 1 procs for 442 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.58747718 -1993.75735601 -1993.75735601 Force two-norm initial, final = 25.0998 0.000460347 Force max component initial, final = 23.8744 0.000299283 Final line search alpha, max atom move = 1 0.000299283 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53445 | 0.53445 | 0.53445 | 0.0 | 66.30 Neigh | 0.1711 | 0.1711 | 0.1711 | 0.0 | 21.22 Comm | 0.034463 | 0.034463 | 0.034463 | 0.0 | 4.28 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.05 Other | | 0.06561 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62474 ave 62474 max 62474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62474 Ave neighs/atom = 538.569 Neighbor list builds = 177 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960166 -1993.7075 -1993.7075 364.73756 86.918166 -134.22579 1141.5203 -1993.7075 0 960200 -1993.7077 -1993.7077 -96.354492 -185.44668 -0.17736069 -103.43944 -1993.7077 0 960300 -1993.7077 -1993.7077 -16.705234 -12.267336 -33.605937 -4.2424276 -1993.7077 0 960400 -1993.7077 -1993.7077 0.99090581 0.40166753 2.9791044 -0.40805447 -1993.7077 0 960500 -1993.7077 -1993.7077 0.78527335 0.31620948 0.60854792 1.4310627 -1993.7077 0 960600 -1993.7077 -1993.7077 0.047102718 0.067286463 0.044293173 0.029728517 -1993.7077 0 960700 -1993.7077 -1993.7077 1.1239613e-05 1.4465491e-05 7.951359e-05 -6.0260242e-05 -1993.7077 0 960783 -1993.7077 -1993.7077 -1.2801344e-06 -1.5945817e-06 -1.2837361e-06 -9.6208533e-07 -1993.7077 0 Loop time of 2.00177 on 1 procs for 617 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 = -1993.70748335 -1993.70771376 -1993.70771376 Force two-norm initial, final = 0.87177 2.33616e-09 Force max component initial, final = 0.823059 1.14975e-09 Final line search alpha, max atom move = 1 1.14975e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6268 | 1.6268 | 1.6268 | 0.0 | 81.27 Neigh | 0.11912 | 0.11912 | 0.11912 | 0.0 | 5.95 Comm | 0.071275 | 0.071275 | 0.071275 | 0.0 | 3.56 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.03 Other | | 0.1837 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 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 : 960783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960783 -1992.44 -1992.44 9351.4406 -1029.2655 -56.156005 29139.743 -1992.44 0 960800 -1992.5521 -1992.5521 312.20666 -1309.4358 273.0145 1973.0413 -1992.5521 0 960900 -1992.5711 -1992.5711 -27.293734 -33.810559 -32.706157 -15.364487 -1992.5711 0 961000 -1992.5712 -1992.5712 14.640037 0.65282177 15.598921 27.668368 -1992.5712 0 961100 -1992.5712 -1992.5712 -5.9713177 -0.077381262 -13.523702 -4.3128702 -1992.5712 0 961200 -1992.5712 -1992.5712 -6.3481685 -5.0308718 -9.2942501 -4.7193836 -1992.5712 0 961300 -1992.5712 -1992.5712 0.55295629 -6.9370833 4.6597941 3.9361581 -1992.5712 0 961400 -1992.5712 -1992.5712 0.18949755 -0.30095075 0.57071467 0.29872872 -1992.5712 0 961500 -1992.5712 -1992.5712 -0.00010008893 -0.00014543237 -0.00014372479 -1.1109616e-05 -1992.5712 0 961600 -1992.5712 -1992.5712 3.6923708e-07 -3.6967146e-08 6.6658064e-07 4.7809775e-07 -1992.5712 0 961626 -1992.5712 -1992.5712 1.1423633e-08 2.7479837e-08 -6.1170649e-08 6.7961713e-08 -1992.5712 0 Loop time of 3.06404 on 1 procs for 843 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 = -1992.4400233 -1992.57119501 -1992.57119501 Force two-norm initial, final = 22.0622 7.40446e-11 Force max component initial, final = 21.0108 4.90025e-11 Final line search alpha, max atom move = 1 4.90025e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0749 | 2.0749 | 2.0749 | 0.0 | 67.72 Neigh | 0.56082 | 0.56082 | 0.56082 | 0.0 | 18.30 Comm | 0.14166 | 0.14166 | 0.14166 | 0.0 | 4.62 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.03 Other | | 0.2854 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62450 ave 62450 max 62450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62450 Ave neighs/atom = 538.362 Neighbor list builds = 201 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961626 -1991.5168 -1991.5168 7844.5872 -1328.5132 89.47739 24772.797 -1991.5168 0 961700 -1991.6107 -1991.6107 -1672.3527 -267.82078 -3132.1852 -1617.0521 -1991.6107 0 961800 -1991.6128 -1991.6128 18.624599 -5.7264632 2.78591 58.814351 -1991.6128 0 961900 -1991.6128 -1991.6128 29.192289 -4.0000778 60.961731 30.615215 -1991.6128 0 962000 -1991.6128 -1991.6128 8.9138257 5.4319792 9.1585338 12.150964 -1991.6128 0 962100 -1991.6128 -1991.6128 -1.4165661 -0.63985385 -1.9131308 -1.6967136 -1991.6128 0 962200 -1991.6128 -1991.6128 0.79915356 0.71902923 -0.66835704 2.3467885 -1991.6128 0 962300 -1991.6128 -1991.6128 -0.16097176 -0.019441005 -0.058753875 -0.4047204 -1991.6128 0 962400 -1991.6128 -1991.6128 0.030240817 0.051361112 0.026513767 0.012847573 -1991.6128 0 962500 -1991.6128 -1991.6128 0.0004355554 -0.0004473067 0.0014033908 0.00035058209 -1991.6128 0 962600 -1991.6128 -1991.6128 1.0166175e-05 7.0496712e-06 -5.3277004e-05 7.6725857e-05 -1991.6128 0 962700 -1991.6128 -1991.6128 4.3677159e-07 4.7927532e-07 3.7042272e-07 4.6061672e-07 -1991.6128 0 962800 -1991.6128 -1991.6128 9.0605436e-07 1.5033363e-06 9.4624373e-07 2.6858303e-07 -1991.6128 0 962826 -1991.6128 -1991.6128 -2.4528089e-08 -3.4592227e-08 -1.6292653e-08 -2.2699387e-08 -1991.6128 0 Loop time of 3.47816 on 1 procs for 1200 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.51684308 -1991.6128293 -1991.6128293 Force two-norm initial, final = 18.7626 4.91446e-11 Force max component initial, final = 17.8713 2.49676e-11 Final line search alpha, max atom move = 1 2.49676e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5406 | 2.5406 | 2.5406 | 0.0 | 73.04 Neigh | 0.446 | 0.446 | 0.446 | 0.0 | 12.82 Comm | 0.1261 | 0.1261 | 0.1261 | 0.0 | 3.63 Output | 0.014692 | 0.014692 | 0.014692 | 0.0 | 0.42 Modify | 0.0014038 | 0.0014038 | 0.0014038 | 0.0 | 0.04 Other | | 0.3494 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62418 ave 62418 max 62418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62418 Ave neighs/atom = 538.086 Neighbor list builds = 198 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962826 -1990.7573 -1990.7573 6419.6852 -1336.4805 67.183337 20528.353 -1990.7573 0 962900 -1990.823 -1990.823 668.4888 409.15905 435.85677 1160.4506 -1990.823 0 963000 -1990.8239 -1990.8239 69.606602 151.74617 -58.823062 115.8967 -1990.8239 0 963100 -1990.8239 -1990.8239 -47.037869 2.5386185 -42.455703 -101.19652 -1990.8239 0 963200 -1990.8239 -1990.8239 -0.32090549 -0.72636818 -0.6501108 0.4137625 -1990.8239 0 963300 -1990.8239 -1990.8239 -0.57182918 -0.66991983 -0.16511078 -0.88045694 -1990.8239 0 963400 -1990.8239 -1990.8239 -0.13711294 0.37726624 -0.091071469 -0.69753358 -1990.8239 0 963500 -1990.8239 -1990.8239 -0.01857104 0.17889245 -0.03068066 -0.20392491 -1990.8239 0 963600 -1990.8239 -1990.8239 0.0026541205 0.0026488415 0.0045585866 0.0007549335 -1990.8239 0 963617 -1990.8239 -1990.8239 1.6792629e-05 -3.8920065e-05 -3.5223821e-05 0.00012452177 -1990.8239 0 Loop time of 2.24938 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 = -1990.75725284 -1990.82387686 -1990.82387686 Force two-norm initial, final = 15.549 1.49652e-07 Force max component initial, final = 14.816 8.98718e-08 Final line search alpha, max atom move = 1 8.98718e-08 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5243 | 1.5243 | 1.5243 | 0.0 | 67.76 Neigh | 0.37259 | 0.37259 | 0.37259 | 0.0 | 16.56 Comm | 0.09225 | 0.09225 | 0.09225 | 0.0 | 4.10 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.04 Other | | 0.2591 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62450 ave 62450 max 62450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62450 Ave neighs/atom = 538.362 Neighbor list builds = 202 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963617 -1990.153 -1990.153 4975.8629 -1419.9567 11.875458 16335.67 -1990.153 0 963700 -1990.1956 -1990.1956 776.33148 -561.20701 1626.8149 1263.3866 -1990.1956 0 963800 -1990.1959 -1990.1959 13.986618 22.68857 16.334371 2.9369144 -1990.1959 0 963900 -1990.1959 -1990.1959 2.2141931 2.2811368 2.0952272 2.2662153 -1990.1959 0 964000 -1990.1959 -1990.1959 20.301242 24.337548 17.888038 18.678141 -1990.1959 0 964100 -1990.1959 -1990.1959 1.7865912 -6.3530746 -4.7656069 16.478455 -1990.1959 0 964200 -1990.1959 -1990.1959 0.0077979156 0.014659508 -0.0023321331 0.011066372 -1990.1959 0 964300 -1990.1959 -1990.1959 7.9984615e-08 -6.0344872e-07 1.5503041e-08 8.2789953e-07 -1990.1959 0 964381 -1990.1959 -1990.1959 2.8752056e-08 -7.9140576e-09 1.5637107e-09 9.2606516e-08 -1990.1959 0 Loop time of 1.85419 on 1 procs for 764 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 = -1990.1530435 -1990.19593045 -1990.19593045 Force two-norm initial, final = 12.3896 1.2873e-10 Force max component initial, final = 11.7945 6.68627e-11 Final line search alpha, max atom move = 1 6.68627e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3837 | 1.3837 | 1.3837 | 0.0 | 74.62 Neigh | 0.25907 | 0.25907 | 0.25907 | 0.0 | 13.97 Comm | 0.058154 | 0.058154 | 0.058154 | 0.0 | 3.14 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.05 Other | | 0.1523 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62466 ave 62466 max 62466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62466 Ave neighs/atom = 538.5 Neighbor list builds = 192 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964381 -1989.6945 -1989.6945 3835.2235 -988.32326 56.890315 12437.103 -1989.6945 0 964400 -1989.7166 -1989.7166 -2257.5764 -1950.6617 -2723.1424 -2098.9249 -1989.7166 0 964500 -1989.7196 -1989.7196 -19.373655 -54.323746 14.32562 -18.12284 -1989.7196 0 964600 -1989.7196 -1989.7196 -22.264005 -41.210161 13.004393 -38.586247 -1989.7196 0 964700 -1989.7196 -1989.7196 -1.1317175 -0.90422663 -1.4699122 -1.0210136 -1989.7196 0 964800 -1989.7196 -1989.7196 -0.11995922 -1.1551948 0.17561063 0.61970653 -1989.7196 0 964900 -1989.7196 -1989.7196 -0.0090106661 -0.083151212 -0.0098824491 0.066001663 -1989.7196 0 965000 -1989.7196 -1989.7196 0.00061117561 -0.00052130208 0.00058613103 0.0017686979 -1989.7196 0 965100 -1989.7196 -1989.7196 -3.734586e-06 -4.7080311e-06 -2.1815188e-06 -4.3142082e-06 -1989.7196 0 965188 -1989.7196 -1989.7196 1.9594882e-07 2.0616745e-07 8.2761326e-07 -4.4593424e-07 -1989.7196 0 Loop time of 1.99005 on 1 procs for 807 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 = -1989.69452647 -1989.71964911 -1989.71964911 Force two-norm initial, final = 9.42204 7.40446e-10 Force max component initial, final = 8.98244 5.97856e-10 Final line search alpha, max atom move = 1 5.97856e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3552 | 1.3552 | 1.3552 | 0.0 | 68.10 Neigh | 0.33558 | 0.33558 | 0.33558 | 0.0 | 16.86 Comm | 0.084219 | 0.084219 | 0.084219 | 0.0 | 4.23 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.04 Other | | 0.2139 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62418 ave 62418 max 62418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62418 Ave neighs/atom = 538.086 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 : 965188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965188 -1989.3756 -1989.3756 2581.5032 -791.15823 71.118163 8464.5497 -1989.3756 0 965200 -1989.3853 -1989.3853 17.160923 -168.34215 312.86996 -93.045042 -1989.3853 0 965300 -1989.3877 -1989.3877 43.911325 -67.886512 199.51282 0.10766577 -1989.3877 0 965400 -1989.3878 -1989.3878 -2.0284802 -0.85168161 -4.2242839 -1.0094751 -1989.3878 0 965500 -1989.3878 -1989.3878 -0.52608327 -4.2761816 -0.65008835 3.3480202 -1989.3878 0 965600 -1989.3878 -1989.3878 -1.5234717 -1.8133693 -2.4413832 -0.31566251 -1989.3878 0 965700 -1989.3878 -1989.3878 0.014045299 -0.060002252 0.0063808403 0.09575731 -1989.3878 0 965800 -1989.3878 -1989.3878 -0.014974031 -0.035204612 -0.0062667298 -0.0034507503 -1989.3878 0 965900 -1989.3878 -1989.3878 -7.4956811e-05 9.9230156e-05 -0.00024045846 -8.3642129e-05 -1989.3878 0 966000 -1989.3878 -1989.3878 3.0753688e-07 3.9547526e-07 2.4307219e-07 2.8406319e-07 -1989.3878 0 Loop time of 2.29889 on 1 procs for 812 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.3756127 -1989.38775533 -1989.38775533 Force two-norm initial, final = 6.42733 7.3813e-10 Force max component initial, final = 6.11482 2.85744e-10 Final line search alpha, max atom move = 1 2.85744e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.718 | 1.718 | 1.718 | 0.0 | 74.73 Neigh | 0.28118 | 0.28118 | 0.28118 | 0.0 | 12.23 Comm | 0.067058 | 0.067058 | 0.067058 | 0.0 | 2.92 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.04 Other | | 0.2315 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62394 ave 62394 max 62394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62394 Ave neighs/atom = 537.879 Neighbor list builds = 150 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966000 -1989.1926 -1989.1926 1448.5377 -526.08778 20.134545 4851.5663 -1989.1926 0 966100 -1989.1966 -1989.1966 -74.151008 79.377712 -262.69729 -39.133447 -1989.1966 0 966200 -1989.1966 -1989.1966 3.2024379 2.9089361 4.8778895 1.820488 -1989.1966 0 966300 -1989.1966 -1989.1966 -0.33748779 0.73489936 0.99569749 -2.7430602 -1989.1966 0 966400 -1989.1966 -1989.1966 3.4840889 2.9329289 2.7417957 4.777542 -1989.1966 0 966500 -1989.1966 -1989.1966 -0.19219691 0.48928177 -0.85886789 -0.20700462 -1989.1966 0 966600 -1989.1966 -1989.1966 -0.39774715 0.61656064 -0.55269281 -1.2571093 -1989.1966 0 966700 -1989.1966 -1989.1966 0.48988285 0.085490332 0.83187483 0.55228339 -1989.1966 0 966800 -1989.1966 -1989.1966 -0.29735109 -0.36172753 -0.45746973 -0.07285601 -1989.1966 0 966900 -1989.1966 -1989.1966 -0.065446508 -0.22436962 -0.087476547 0.11550664 -1989.1966 0 967000 -1989.1966 -1989.1966 0.078803077 0.065504442 0.094986545 0.075918244 -1989.1966 0 967100 -1989.1966 -1989.1966 -0.0024722252 0.0062454232 0.01565429 -0.029316389 -1989.1966 0 967200 -1989.1966 -1989.1966 0.00056163279 0.00065053471 0.00066609494 0.00036826872 -1989.1966 0 967300 -1989.1966 -1989.1966 1.8166071e-06 2.4964981e-06 1.6872776e-06 1.2660456e-06 -1989.1966 0 967314 -1989.1966 -1989.1966 3.072832e-07 -5.7456724e-08 3.3000586e-07 6.4930048e-07 -1989.1966 0 Loop time of 3.04753 on 1 procs for 1314 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 = -1989.19259224 -1989.19664622 -1989.19664622 Force two-norm initial, final = 3.68882 5.35791e-10 Force max component initial, final = 3.50538 4.69137e-10 Final line search alpha, max atom move = 1 4.69137e-10 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3717 | 2.3717 | 2.3717 | 0.0 | 77.82 Neigh | 0.25142 | 0.25142 | 0.25142 | 0.0 | 8.25 Comm | 0.094608 | 0.094608 | 0.094608 | 0.0 | 3.10 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.01 Modify | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 0.05 Other | | 0.328 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62327 ave 62327 max 62327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62327 Ave neighs/atom = 537.302 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967314 -1989.1409 -1989.1409 522.84778 68.498872 21.26196 1478.7825 -1989.1409 0 967400 -1989.1413 -1989.1413 41.642828 28.72462 48.397946 47.805919 -1989.1413 0 967500 -1989.1413 -1989.1413 0.88410879 0.86096763 0.74529389 1.0460649 -1989.1413 0 967600 -1989.1413 -1989.1413 0.09014856 -0.06154102 0.15998993 0.17199677 -1989.1413 0 967700 -1989.1413 -1989.1413 0.010706898 -0.051803295 0.06911975 0.014804238 -1989.1413 0 967800 -1989.1413 -1989.1413 0.00016932827 0.00016813722 0.0002085619 0.00013128569 -1989.1413 0 967900 -1989.1413 -1989.1413 1.3771981e-06 1.02573e-05 -4.7469528e-06 -1.3787524e-06 -1989.1413 0 967971 -1989.1413 -1989.1413 -9.7135823e-08 -1.3538297e-07 -1.5387141e-07 -2.1530958e-09 -1989.1413 0 Loop time of 1.81604 on 1 procs for 657 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.14090535 -1989.14126433 -1989.14126433 Force two-norm initial, final = 1.11478 2.20538e-10 Force max component initial, final = 1.06856 1.1119e-10 Final line search alpha, max atom move = 1 1.1119e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4548 | 1.4548 | 1.4548 | 0.0 | 80.11 Neigh | 0.13831 | 0.13831 | 0.13831 | 0.0 | 7.62 Comm | 0.040602 | 0.040602 | 0.040602 | 0.0 | 2.24 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.04 Other | | 0.1815 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62327 ave 62327 max 62327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62327 Ave neighs/atom = 537.302 Neighbor list builds = 81 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967971 -1989.2203 -1989.2203 -752.91747 80.835686 -221.73245 -2117.8556 -1989.2203 0 968000 -1989.221 -1989.221 -112.77435 -116.9683 -68.515383 -152.83936 -1989.221 0 968100 -1989.2211 -1989.2211 -5.9644893 19.553438 23.303648 -60.750554 -1989.2211 0 968200 -1989.2211 -1989.2211 -0.69924189 -0.91233162 -0.53683322 -0.64856083 -1989.2211 0 968300 -1989.2211 -1989.2211 0.12583853 -0.39675486 0.013354057 0.76091638 -1989.2211 0 968400 -1989.2211 -1989.2211 -0.017216961 -0.03003028 -0.016134042 -0.0054865609 -1989.2211 0 968500 -1989.2211 -1989.2211 -0.00017341901 -0.00098039771 0.00083480936 -0.00037466868 -1989.2211 0 968600 -1989.2211 -1989.2211 -1.138003e-06 6.677265e-06 -8.4886817e-06 -1.6025924e-06 -1989.2211 0 968646 -1989.2211 -1989.2211 -1.9239178e-08 -1.2366518e-07 -6.0887906e-08 1.2683555e-07 -1989.2211 0 Loop time of 1.31196 on 1 procs for 675 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 = -1989.22034768 -1989.22109716 -1989.22109716 Force two-norm initial, final = 1.60375 2.50767e-10 Force max component initial, final = 1.5304 9.16531e-11 Final line search alpha, max atom move = 1 9.16531e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9745 | 0.9745 | 0.9745 | 0.0 | 74.28 Neigh | 0.15924 | 0.15924 | 0.15924 | 0.0 | 12.14 Comm | 0.046211 | 0.046211 | 0.046211 | 0.0 | 3.52 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.06 Other | | 0.131 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62318 ave 62318 max 62318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62318 Ave neighs/atom = 537.224 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968646 -1989.4319 -1989.4319 -1625.9967 521.84066 -91.542849 -5308.2879 -1989.4319 0 968700 -1989.4368 -1989.4368 355.53706 50.119898 535.11328 481.378 -1989.4368 0 968800 -1989.437 -1989.437 -20.334267 -28.118043 -17.809121 -15.075636 -1989.437 0 968900 -1989.437 -1989.437 -0.44862538 1.4172422 -1.6312623 -1.131856 -1989.437 0 969000 -1989.437 -1989.437 0.38048785 0.54670973 0.34890223 0.2458516 -1989.437 0 969100 -1989.437 -1989.437 -0.45534721 0.066218721 -0.48906314 -0.94319719 -1989.437 0 969200 -1989.437 -1989.437 -0.13135883 -0.066503014 -0.032915773 -0.2946577 -1989.437 0 969300 -1989.437 -1989.437 0.054467645 0.070388658 -0.011246794 0.10426107 -1989.437 0 969319 -1989.437 -1989.437 -0.035091137 -0.088501178 -0.10601638 0.089244146 -1989.437 0 Loop time of 1.60853 on 1 procs for 673 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.43193968 -1989.43702592 -1989.43702592 Force two-norm initial, final = 4.03045 0.000152109 Force max component initial, final = 3.83569 7.65983e-05 Final line search alpha, max atom move = 1 7.65983e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0832 | 1.0832 | 1.0832 | 0.0 | 67.34 Neigh | 0.30303 | 0.30303 | 0.30303 | 0.0 | 18.84 Comm | 0.073284 | 0.073284 | 0.073284 | 0.0 | 4.56 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.05 Other | | 0.1481 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62397 ave 62397 max 62397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62397 Ave neighs/atom = 537.905 Neighbor list builds = 148 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969319 -1989.7811 -1989.7811 -2673.9379 655.62039 -86.830288 -8590.6038 -1989.7811 0 969400 -1989.7943 -1989.7943 -98.828897 -106.46272 -170.37873 -19.64524 -1989.7943 0 969500 -1989.7946 -1989.7946 -9.7706428 -7.3815729 -9.4026903 -12.527665 -1989.7946 0 969600 -1989.7946 -1989.7946 2.4020497 -4.8882052 2.2503186 9.8440358 -1989.7946 0 969700 -1989.7946 -1989.7946 -0.13395447 -0.12714214 0.0087069197 -0.2834282 -1989.7946 0 969800 -1989.7946 -1989.7946 -0.0098914213 -0.076215385 -0.10950789 0.15604901 -1989.7946 0 969816 -1989.7946 -1989.7946 0.0011404781 0.036177409 -0.08405529 0.051299316 -1989.7946 0 Loop time of 1.2693 on 1 procs for 497 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 = -1989.78109642 -1989.79462153 -1989.79462153 Force two-norm initial, final = 6.51006 7.68233e-05 Force max component initial, final = 6.20675 6.07203e-05 Final line search alpha, max atom move = 1 6.07203e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.905 | 0.905 | 0.905 | 0.0 | 71.30 Neigh | 0.18219 | 0.18219 | 0.18219 | 0.0 | 14.35 Comm | 0.052217 | 0.052217 | 0.052217 | 0.0 | 4.11 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.04 Other | | 0.1292 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62477 ave 62477 max 62477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62477 Ave neighs/atom = 538.595 Neighbor list builds = 136 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969816 -1990.2715 -1990.2715 -3671.4374 931.27731 -22.69072 -11922.899 -1990.2715 0 969900 -1990.2972 -1990.2972 -31.238028 -83.423894 -74.377861 64.087671 -1990.2972 0 970000 -1990.2977 -1990.2977 1.8974039 -27.122287 21.026679 11.787819 -1990.2977 0 970100 -1990.2977 -1990.2977 -12.507471 -18.21182 -20.25254 0.94194604 -1990.2977 0 970200 -1990.2977 -1990.2977 1.9441388 -3.8290658 8.1942502 1.467232 -1990.2977 0 970300 -1990.2977 -1990.2977 -0.14974073 -0.11839943 -0.26408333 -0.066739429 -1990.2977 0 970315 -1990.2977 -1990.2977 0.0065096554 -0.30898728 -0.18826028 0.51677652 -1990.2977 0 Loop time of 1.31614 on 1 procs for 499 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.27153744 -1990.29774589 -1990.29774589 Force two-norm initial, final = 9.02989 0.000458427 Force max component initial, final = 8.61276 0.000373303 Final line search alpha, max atom move = 1 0.000373303 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94141 | 0.94141 | 0.94141 | 0.0 | 71.53 Neigh | 0.21594 | 0.21594 | 0.21594 | 0.0 | 16.41 Comm | 0.055475 | 0.055475 | 0.055475 | 0.0 | 4.22 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.04 Other | | 0.1026 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 186 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 : 970315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970315 -1990.9104 -1990.9104 -4697.9878 1070.7715 -29.099267 -15135.636 -1990.9104 0 970400 -1990.9533 -1990.9533 -82.62694 -131.6511 269.60476 -385.83449 -1990.9533 0 970500 -1990.9536 -1990.9536 -14.530647 -3.9855402 -6.1087371 -33.497664 -1990.9536 0 970600 -1990.9536 -1990.9536 9.2692747 13.18536 -0.27526597 14.89773 -1990.9536 0 970700 -1990.9536 -1990.9536 -1.0445785 -0.89931957 -1.0693641 -1.1650518 -1990.9536 0 970800 -1990.9536 -1990.9536 -0.84679507 -1.464976 -0.69703607 -0.37837315 -1990.9536 0 970861 -1990.9536 -1990.9536 0.27002123 0.44616984 -0.08401808 0.44791194 -1990.9536 0 Loop time of 1.98364 on 1 procs for 546 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 = -1990.91042481 -1990.95357852 -1990.95357852 Force two-norm initial, final = 11.4606 0.000581876 Force max component initial, final = 10.9308 0.000323476 Final line search alpha, max atom move = 1 0.000323476 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4228 | 1.4228 | 1.4228 | 0.0 | 71.73 Neigh | 0.32666 | 0.32666 | 0.32666 | 0.0 | 16.47 Comm | 0.039238 | 0.039238 | 0.039238 | 0.0 | 1.98 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.013277 | 0.013277 | 0.013277 | 0.0 | 0.67 Other | | 0.1816 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 146 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 : 970861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970861 -1991.707 -1991.707 -5669.0901 1229.4571 14.144421 -18250.872 -1991.707 0 970900 -1991.7667 -1991.7667 -2804.1731 -934.23135 -5566.9516 -1911.3365 -1991.7667 0 971000 -1991.7713 -1991.7713 256.45098 298.83124 263.95831 206.56339 -1991.7713 0 971100 -1991.7714 -1991.7714 -4.5189649 -6.8878972 11.332107 -18.001104 -1991.7714 0 971200 -1991.7714 -1991.7714 8.2780185 8.1815446 13.695062 2.9574486 -1991.7714 0 971300 -1991.7714 -1991.7714 0.3734897 -1.861104 -3.192227 6.1738 -1991.7714 0 971400 -1991.7714 -1991.7714 -0.234885 -0.61316577 -1.5918379 1.5003487 -1991.7714 0 971457 -1991.7714 -1991.7714 -0.0020900077 0.0069326627 0.010202014 -0.0234047 -1991.7714 0 Loop time of 2.22105 on 1 procs for 596 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 = -1991.70702788 -1991.77142739 -1991.77142739 Force two-norm initial, final = 13.8244 4.89298e-05 Force max component initial, final = 13.1763 1.68971e-05 Final line search alpha, max atom move = 1 1.68971e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5765 | 1.5765 | 1.5765 | 0.0 | 70.98 Neigh | 0.41013 | 0.41013 | 0.41013 | 0.0 | 18.47 Comm | 0.091459 | 0.091459 | 0.091459 | 0.0 | 4.12 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.03 Other | | 0.1422 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 162 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971457 -1992.6708 -1992.6708 -6761.0565 1098.6234 4.8474677 -21386.64 -1992.6708 0 971500 -1992.7554 -1992.7554 1630.2478 2229.9366 1884.5515 776.25531 -1992.7554 0 971600 -1992.761 -1992.761 -47.327583 -30.995622 -122.66734 11.680212 -1992.761 0 971700 -1992.7611 -1992.7611 -2.224181 -2.1658135 3.2532233 -7.7599528 -1992.7611 0 971800 -1992.7611 -1992.7611 -1.4037683 1.0722775 -0.00024991338 -5.2833325 -1992.7611 0 971900 -1992.7611 -1992.7611 -0.44240432 -0.11485714 -0.44629862 -0.7660572 -1992.7611 0 972000 -1992.7611 -1992.7611 0.12902621 0.12038535 0.12345078 0.1432425 -1992.7611 0 972100 -1992.7611 -1992.7611 0.005144261 0.060683468 -0.0086079508 -0.036642734 -1992.7611 0 972200 -1992.7611 -1992.7611 0.0020898733 0.002223095 0.0019748618 0.0020716632 -1992.7611 0 972300 -1992.7611 -1992.7611 -9.6496668e-08 -3.3141915e-07 -3.323159e-07 3.7424505e-07 -1992.7611 0 972378 -1992.7611 -1992.7611 5.3173194e-08 -2.9210762e-07 2.8154726e-07 1.7007994e-07 -1992.7611 0 Loop time of 3.18578 on 1 procs for 921 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 = -1992.67077283 -1992.76107009 -1992.76107009 Force two-norm initial, final = 16.1909 4.31959e-10 Force max component initial, final = 15.4342 2.10698e-10 Final line search alpha, max atom move = 1 2.10698e-10 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3148 | 2.3148 | 2.3148 | 0.0 | 72.66 Neigh | 0.4329 | 0.4329 | 0.4329 | 0.0 | 13.59 Comm | 0.11232 | 0.11232 | 0.11232 | 0.0 | 3.53 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.03 Other | | 0.3245 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62565 ave 62565 max 62565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62565 Ave neighs/atom = 539.353 Neighbor list builds = 222 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972378 -1993.8092 -1993.8092 -7843.7983 817.89119 37.179329 -24386.465 -1993.8092 0 972400 -1993.9143 -1993.9143 -617.32233 -490.06129 -505.68546 -856.22024 -1993.9143 0 972500 -1993.9291 -1993.9291 123.36331 388.26316 -313.22446 295.05123 -1993.9291 0 972600 -1993.9292 -1993.9292 -9.3836716 -11.756745 -13.31841 -3.0758593 -1993.9292 0 972700 -1993.9292 -1993.9292 32.330642 12.793966 33.637039 50.56092 -1993.9292 0 972800 -1993.9292 -1993.9292 0.24787345 -10.877892 3.7437164 7.8777959 -1993.9292 0 972900 -1993.9292 -1993.9292 1.1187189 0.61871544 1.1546592 1.5827822 -1993.9292 0 973000 -1993.9292 -1993.9292 0.00064016974 0.011407288 0.0035063161 -0.012993095 -1993.9292 0 973100 -1993.9292 -1993.9292 -1.1943561e-05 -6.0539091e-06 1.2372417e-06 -3.1014015e-05 -1993.9292 0 973200 -1993.9292 -1993.9292 -5.404023e-08 7.8578526e-08 -3.6336258e-08 -2.0436296e-07 -1993.9292 0 973241 -1993.9292 -1993.9292 1.160731e-08 -2.5102136e-08 1.2218924e-08 4.7705141e-08 -1993.9292 0 Loop time of 2.64398 on 1 procs for 863 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 = -1993.80919766 -1993.92924302 -1993.92924302 Force two-norm initial, final = 18.4581 4.90274e-11 Force max component initial, final = 17.591 3.4412e-11 Final line search alpha, max atom move = 1 3.4412e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8983 | 1.8983 | 1.8983 | 0.0 | 71.80 Neigh | 0.37947 | 0.37947 | 0.37947 | 0.0 | 14.35 Comm | 0.14337 | 0.14337 | 0.14337 | 0.0 | 5.42 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.03 Other | | 0.2217 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 234 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973241 -1995.1259 -1995.1259 -8931.0162 366.21586 174.35202 -27333.616 -1995.1259 0 973300 -1995.2732 -1995.2732 -2222.4736 -2417.6255 -431.73029 -3818.0652 -1995.2732 0 973400 -1995.2785 -1995.2785 -69.249672 -146.0966 55.101426 -116.75384 -1995.2785 0 973500 -1995.2786 -1995.2786 -31.558781 13.265751 -31.729108 -76.212986 -1995.2786 0 973600 -1995.2786 -1995.2786 13.789142 -20.425449 44.467591 17.325285 -1995.2786 0 973700 -1995.2786 -1995.2786 -0.38941442 -0.4351134 2.8293115 -3.5624414 -1995.2786 0 973800 -1995.2786 -1995.2786 0.13025167 0.39533088 -0.46459392 0.46001807 -1995.2786 0 973900 -1995.2786 -1995.2786 0.034909096 -0.070003863 0.79052786 -0.6157967 -1995.2786 0 974000 -1995.2786 -1995.2786 -0.010281175 -0.021219518 0.11838539 -0.1280094 -1995.2786 0 974064 -1995.2786 -1995.2786 -0.0019825873 0.02526342 -0.0059610434 -0.025250138 -1995.2786 0 Loop time of 3.19281 on 1 procs for 823 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 = -1995.12589549 -1995.27859273 -1995.27859273 Force two-norm initial, final = 20.6795 2.63078e-05 Force max component initial, final = 19.7065 1.82048e-05 Final line search alpha, max atom move = 1 1.82048e-05 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3205 | 2.3205 | 2.3205 | 0.0 | 72.68 Neigh | 0.41891 | 0.41891 | 0.41891 | 0.0 | 13.12 Comm | 0.12116 | 0.12116 | 0.12116 | 0.0 | 3.79 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.03 Other | | 0.331 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 230 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974064 -1996.6141 -1996.6141 -9821.4927 -377.47427 332.42747 -29419.431 -1996.6141 0 974100 -1996.7826 -1996.7826 579.64812 -301.68295 810.96665 1229.6607 -1996.7826 0 974200 -1996.7967 -1996.7967 61.533059 32.670949 39.081063 112.84716 -1996.7967 0 974300 -1996.7972 -1996.7972 -37.380276 -48.64346 -9.7990365 -53.698333 -1996.7972 0 974400 -1996.7972 -1996.7972 -6.8712686 -9.7550004 -3.7180123 -7.1407932 -1996.7972 0 974500 -1996.7972 -1996.7972 1.9987857 3.1476332 0.3465464 2.5021775 -1996.7972 0 974600 -1996.7972 -1996.7972 0.0051240528 0.025512476 0.018663415 -0.028803732 -1996.7972 0 974700 -1996.7972 -1996.7972 0.0099728417 0.006782588 -0.0072618571 0.030397794 -1996.7972 0 974800 -1996.7972 -1996.7972 0.00033543039 -0.0011374951 -0.0026642215 0.0048080078 -1996.7972 0 974900 -1996.7972 -1996.7972 -2.9078634e-08 -2.4798202e-07 2.5764593e-07 -9.6899818e-08 -1996.7972 0 974904 -1996.7972 -1996.7972 1.8131033e-07 -2.3935486e-06 -1.8849139e-06 4.8223936e-06 -1996.7972 0 Loop time of 3.09363 on 1 procs for 840 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 = -1996.61408426 -1996.79722756 -1996.79722756 Force two-norm initial, final = 22.2899 4.32729e-09 Force max component initial, final = 21.1979 3.47487e-09 Final line search alpha, max atom move = 1 3.47487e-09 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2386 | 2.2386 | 2.2386 | 0.0 | 72.36 Neigh | 0.42394 | 0.42394 | 0.42394 | 0.0 | 13.70 Comm | 0.08646 | 0.08646 | 0.08646 | 0.0 | 2.79 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.03 Other | | 0.3433 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 208 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974904 -1998.2428 -1998.2428 -10385.279 -1195.69 812.71942 -30772.865 -1998.2428 0 975000 -1998.4465 -1998.4465 -2169.5867 -3278.3218 -865.72578 -2364.7124 -1998.4465 0 975100 -1998.4485 -1998.4485 -26.345969 -51.091553 -20.5822 -7.3641529 -1998.4485 0 975200 -1998.4486 -1998.4486 -4.7201567 -8.7200266 -16.50278 11.062336 -1998.4486 0 975300 -1998.4486 -1998.4486 -7.6287327 1.9949104 -14.681186 -10.199923 -1998.4486 0 975400 -1998.4486 -1998.4486 0.031406419 4.3193869 1.8368564 -6.0620241 -1998.4486 0 975500 -1998.4486 -1998.4486 0.89242293 0.26295367 2.3884658 0.025849277 -1998.4486 0 975600 -1998.4486 -1998.4486 0.021538737 -0.0041792981 0.075471335 -0.0066758267 -1998.4486 0 975700 -1998.4486 -1998.4486 3.4280619e-05 0.0018749736 -0.00104591 -0.00072622166 -1998.4486 0 975800 -1998.4486 -1998.4486 3.9676939e-06 -4.541787e-05 9.1501228e-05 -3.4180276e-05 -1998.4486 0 975900 -1998.4486 -1998.4486 2.0535366e-08 1.2206494e-07 -1.8080499e-07 1.2034615e-07 -1998.4486 0 975948 -1998.4486 -1998.4486 -1.0230167e-07 -2.7515604e-07 -4.8202417e-08 1.6453442e-08 -1998.4486 0 Loop time of 3.4582 on 1 procs for 1044 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 = -1998.24284067 -1998.4485758 -1998.4485758 Force two-norm initial, final = 23.3622 2.4742e-10 Force max component initial, final = 22.1593 1.97988e-10 Final line search alpha, max atom move = 1 1.97988e-10 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5533 | 2.5533 | 2.5533 | 0.0 | 73.83 Neigh | 0.45784 | 0.45784 | 0.45784 | 0.0 | 13.24 Comm | 0.10135 | 0.10135 | 0.10135 | 0.0 | 2.93 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.0013552 | 0.0013552 | 0.0013552 | 0.0 | 0.04 Other | | 0.344 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 229 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975948 -1999.9444 -1999.9444 -10601.187 -2456.9134 1457.1103 -30803.759 -1999.9444 0 976000 -2000.146 -2000.146 330.27926 2578.2801 192.29923 -1779.7416 -2000.146 0 976100 -2000.1558 -2000.1558 1.6564758 71.575587 -89.079193 22.473034 -2000.1558 0 976200 -2000.1559 -2000.1559 -9.8862341 -46.644829 -98.318325 115.30445 -2000.1559 0 976300 -2000.156 -2000.156 11.954713 17.605475 5.6276551 12.631009 -2000.156 0 976400 -2000.156 -2000.156 0.96425731 0.59876652 1.05056 1.2434454 -2000.156 0 976500 -2000.156 -2000.156 -0.15278449 0.97749048 -0.25902605 -1.1768179 -2000.156 0 976600 -2000.156 -2000.156 0.049420726 0.1143491 0.093024831 -0.059111749 -2000.156 0 976700 -2000.156 -2000.156 -0.0023420727 0.0018360916 -0.0054456914 -0.0034166183 -2000.156 0 976800 -2000.156 -2000.156 3.3722096e-06 -1.9942226e-05 2.5791176e-05 4.2676783e-06 -2000.156 0 976888 -2000.156 -2000.156 3.573369e-08 -8.600616e-08 2.2152905e-07 -2.8321823e-08 -2000.156 0 Loop time of 3.16784 on 1 procs for 940 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 = -1999.94444238 -2000.15595705 -2000.15595705 Force two-norm initial, final = 23.4799 6.16395e-10 Force max component initial, final = 22.1674 1.59322e-10 Final line search alpha, max atom move = 1 1.59322e-10 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3587 | 2.3587 | 2.3587 | 0.0 | 74.46 Neigh | 0.44955 | 0.44955 | 0.44955 | 0.0 | 14.19 Comm | 0.11126 | 0.11126 | 0.11126 | 0.0 | 3.51 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.04 Other | | 0.2469 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 215 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976888 -2001.6022 -2001.6022 -10117.988 -3991.3675 2432.6547 -28795.252 -2001.6022 0 976900 -2001.7538 -2001.7538 1497.2519 1534.0666 2333.0805 624.60869 -2001.7538 0 977000 -2001.7885 -2001.7885 55.245432 90.272227 46.218351 29.245719 -2001.7885 0 977100 -2001.7892 -2001.7892 16.526524 26.653253 6.5879042 16.338416 -2001.7892 0 977200 -2001.7892 -2001.7892 -24.391909 -44.72065 -59.432248 30.977171 -2001.7892 0 977300 -2001.7892 -2001.7892 18.453696 11.200412 6.1256233 38.035053 -2001.7892 0 977400 -2001.7892 -2001.7892 -3.5159376 -5.501082 2.1461591 -7.19289 -2001.7892 0 977500 -2001.7893 -2001.7893 0.014247611 -0.083568276 -0.6733701 0.79968121 -2001.7893 0 977600 -2001.7893 -2001.7893 0.069758169 0.060128419 0.49085462 -0.34170853 -2001.7893 0 977700 -2001.7893 -2001.7893 2.1285338e-05 0.00015888481 0.00038894009 -0.00048396888 -2001.7893 0 977800 -2001.7893 -2001.7893 1.0372566e-05 1.0814081e-05 4.2308046e-05 -2.2004431e-05 -2001.7893 0 977891 -2001.7893 -2001.7893 2.3686498e-07 2.3008728e-07 2.5343957e-07 2.2706808e-07 -2001.7893 0 Loop time of 3.45123 on 1 procs for 1003 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.60215531 -2001.78925002 -2001.78925002 Force two-norm initial, final = 22.1492 3.76509e-10 Force max component initial, final = 20.7089 1.82157e-10 Final line search alpha, max atom move = 1 1.82157e-10 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6532 | 2.6532 | 2.6532 | 0.0 | 76.88 Neigh | 0.35913 | 0.35913 | 0.35913 | 0.0 | 10.41 Comm | 0.16079 | 0.16079 | 0.16079 | 0.0 | 4.66 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.04 Other | | 0.2766 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 186 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977891 -2003.0351 -2003.0351 -8778.7886 -5703.9713 3706.6972 -24339.092 -2003.0351 0 977900 -2003.132 -2003.132 7311.4755 377.57077 12992.463 8564.3926 -2003.132 0 978000 -2003.1666 -2003.1666 -196.473 -262.90818 -255.70884 -70.801971 -2003.1666 0 978100 -2003.1669 -2003.1669 -7.3914536 -19.9746 3.0894348 -5.2891956 -2003.1669 0 978200 -2003.1669 -2003.1669 13.298291 11.697553 20.13864 8.0586806 -2003.1669 0 978300 -2003.1669 -2003.1669 0.28769287 0.48493033 0.32691779 0.051230481 -2003.1669 0 978400 -2003.1669 -2003.1669 -0.37175524 0.04555611 -0.52951499 -0.63130684 -2003.1669 0 978500 -2003.1669 -2003.1669 -0.024360288 -0.00046590702 0.00087718799 -0.073492146 -2003.1669 0 978583 -2003.1669 -2003.1669 0.0012092662 0.00033285924 0.0035628661 -0.00026792677 -2003.1669 0 Loop time of 2.29282 on 1 procs for 692 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 = -2003.0351364 -2003.16691666 -2003.16691666 Force two-norm initial, final = 19.14 4.64373e-06 Force max component initial, final = 17.4942 2.55938e-06 Final line search alpha, max atom move = 1 2.55938e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.595 | 1.595 | 1.595 | 0.0 | 69.57 Neigh | 0.4448 | 0.4448 | 0.4448 | 0.0 | 19.40 Comm | 0.077639 | 0.077639 | 0.077639 | 0.0 | 3.39 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.03 Other | | 0.1744 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 191 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978583 -2004.0419 -2004.0419 -6269.2572 -7545.7182 5372.197 -16634.251 -2004.0419 0 978600 -2004.0935 -2004.0935 -4174.4116 2130.4356 -6273.799 -8379.8714 -2004.0935 0 978700 -2004.103 -2004.103 154.71992 208.4847 56.438025 199.23703 -2004.103 0 978800 -2004.1031 -2004.1031 5.5210826 -8.4353174 -17.277484 42.276049 -2004.1031 0 978900 -2004.1031 -2004.1031 18.18868 17.484806 5.6836741 31.397561 -2004.1031 0 979000 -2004.1031 -2004.1031 0.40826625 0.82022628 0.32577122 0.078801248 -2004.1031 0 979100 -2004.1031 -2004.1031 -0.24171463 -0.24143101 -0.15575072 -0.32796215 -2004.1031 0 979200 -2004.1031 -2004.1031 -0.00046226251 -0.00061472068 -0.0011572476 0.00038518074 -2004.1031 0 979300 -2004.1031 -2004.1031 -1.4503595e-06 -3.5304486e-06 -3.1144924e-06 2.2938624e-06 -2004.1031 0 979400 -2004.1031 -2004.1031 2.2328753e-06 1.0216752e-09 3.1101548e-06 3.5874495e-06 -2004.1031 0 979475 -2004.1031 -2004.1031 -2.0228727e-08 -1.6031072e-07 7.237831e-08 2.7246231e-08 -2004.1031 0 Loop time of 2.79513 on 1 procs for 892 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 = -2004.04186462 -2004.10309461 -2004.10309461 Force two-norm initial, final = 14.3026 1.36195e-10 Force max component initial, final = 11.9508 1.15155e-10 Final line search alpha, max atom move = 1 1.15155e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9952 | 1.9952 | 1.9952 | 0.0 | 71.38 Neigh | 0.44314 | 0.44314 | 0.44314 | 0.0 | 15.85 Comm | 0.12541 | 0.12541 | 0.12541 | 0.0 | 4.49 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.04 Other | | 0.2301 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 188 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979475 -2004.4802 -2004.4802 -2572.1197 -7821.831 7018.6856 -6913.2137 -2004.4802 0 979500 -2004.4908 -2004.4908 -158.95501 -95.59646 -51.902541 -329.36603 -2004.4908 0 979600 -2004.4918 -2004.4918 -411.788 -366.56185 -404.6226 -464.17956 -2004.4918 0 979700 -2004.4919 -2004.4919 8.4471538 9.3830629 17.853043 -1.8946448 -2004.4919 0 979800 -2004.4919 -2004.4919 -0.62329927 -1.5137924 -2.2823 1.9261946 -2004.4919 0 979900 -2004.4919 -2004.4919 -0.17022651 -2.7885948 0.95906761 1.3188477 -2004.4919 0 980000 -2004.4919 -2004.4919 0.012241974 -0.12182416 0.046069326 0.11248075 -2004.4919 0 980088 -2004.4919 -2004.4919 -0.0077182273 -0.0007343924 -0.011201596 -0.011218694 -2004.4919 0 Loop time of 1.87259 on 1 procs for 613 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 = -2004.48019949 -2004.49186481 -2004.49186481 Force two-norm initial, final = 9.20736 1.15274e-05 Force max component initial, final = 5.61785 8.0579e-06 Final line search alpha, max atom move = 1 8.0579e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3561 | 1.3561 | 1.3561 | 0.0 | 72.42 Neigh | 0.26559 | 0.26559 | 0.26559 | 0.0 | 14.18 Comm | 0.058534 | 0.058534 | 0.058534 | 0.0 | 3.13 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.04 Other | | 0.1915 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980088 -2004.3695 -2004.3695 836.69801 -7798.3542 8088.2014 2220.2468 -2004.3695 0 980100 -2004.3718 -2004.3718 183.92032 -50.564372 374.36541 227.95991 -2004.3718 0 980200 -2004.372 -2004.372 -27.449075 -27.77992 -40.425258 -14.142046 -2004.372 0 980300 -2004.372 -2004.372 -12.636317 -2.3619502 -16.706634 -18.840368 -2004.372 0 980400 -2004.372 -2004.372 -1.3654 -1.0191927 -0.37763016 -2.6993772 -2004.372 0 980500 -2004.372 -2004.372 0.094990659 -0.48609695 0.28765809 0.48341084 -2004.372 0 980600 -2004.372 -2004.372 -0.0052805613 0.025594226 -0.012681848 -0.028754062 -2004.372 0 980700 -2004.372 -2004.372 -1.4177355e-05 -0.00012538537 5.1539664e-06 7.7699338e-05 -2004.372 0 980770 -2004.372 -2004.372 -5.0226776e-07 1.7252963e-06 -2.35266e-07 -2.9968336e-06 -2004.372 0 Loop time of 2.12937 on 1 procs for 682 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.36947043 -2004.37203056 -2004.37203056 Force two-norm initial, final = 8.24451 7.14385e-09 Force max component initial, final = 5.80848 2.15213e-09 Final line search alpha, max atom move = 1 2.15213e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6225 | 1.6225 | 1.6225 | 0.0 | 76.19 Neigh | 0.14333 | 0.14333 | 0.14333 | 0.0 | 6.73 Comm | 0.11961 | 0.11961 | 0.11961 | 0.0 | 5.62 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.03 Other | | 0.2431 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 980770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980770 -2003.878 -2003.878 3388.2825 -7113.2891 8337.2593 8940.8774 -2003.878 0 980800 -2003.894 -2003.894 216.5722 105.20151 437.09701 107.4181 -2003.894 0 980900 -2003.8952 -2003.8952 -12.06696 -32.160359 -28.988417 24.947897 -2003.8952 0 981000 -2003.8953 -2003.8953 2.6067389 -17.445157 11.485183 13.78019 -2003.8953 0 981100 -2003.8953 -2003.8953 0.077492407 -4.4603093e-05 0.50477741 -0.27225559 -2003.8953 0 981147 -2003.8953 -2003.8953 -0.67252948 -0.46943206 -1.1360256 -0.41213078 -2003.8953 0 Loop time of 1.60061 on 1 procs for 377 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 = -2003.8780385 -2003.89528665 -2003.89528665 Force two-norm initial, final = 10.4152 0.00127904 Force max component initial, final = 6.42105 0.000815802 Final line search alpha, max atom move = 1 0.000815802 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97279 | 0.97279 | 0.97279 | 0.0 | 60.78 Neigh | 0.36355 | 0.36355 | 0.36355 | 0.0 | 22.71 Comm | 0.12381 | 0.12381 | 0.12381 | 0.0 | 7.74 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.03 Other | | 0.1399 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 178 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981147 -2003.2113 -2003.2113 4933.6478 -5760.5228 7888.3007 12673.165 -2003.2113 0 981200 -2003.2413 -2003.2413 -16.740405 -6.2237841 87.2924 -131.28983 -2003.2413 0 981300 -2003.2428 -2003.2428 171.70663 114.31983 239.34256 161.4575 -2003.2428 0 981400 -2003.2429 -2003.2429 -0.18270794 0.04171247 -3.7214823 3.131646 -2003.2429 0 981500 -2003.2429 -2003.2429 10.400057 13.586041 11.165819 6.4483097 -2003.2429 0 981600 -2003.2429 -2003.2429 -0.90841614 -2.5773172 0.50827646 -0.65620766 -2003.2429 0 981700 -2003.2429 -2003.2429 -0.009028165 -0.084407998 0.036705337 0.020618166 -2003.2429 0 981800 -2003.2429 -2003.2429 -0.00068605151 0.0023950695 -0.00026378287 -0.0041894412 -2003.2429 0 981900 -2003.2429 -2003.2429 -4.0161301e-06 -1.9126024e-05 2.0558775e-05 -1.3481142e-05 -2003.2429 0 982000 -2003.2429 -2003.2429 6.6227145e-07 7.0522663e-07 -4.6434147e-07 1.7459292e-06 -2003.2429 0 982025 -2003.2429 -2003.2429 -2.2143075e-07 -3.5193201e-07 -4.4131573e-07 1.2895549e-07 -2003.2429 0 Loop time of 2.91427 on 1 procs for 878 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 = -2003.2112984 -2003.24285645 -2003.24285645 Force two-norm initial, final = 11.9303 4.34472e-10 Force max component initial, final = 9.1028 3.17006e-10 Final line search alpha, max atom move = 1 3.17006e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1971 | 2.1971 | 2.1971 | 0.0 | 75.39 Neigh | 0.30767 | 0.30767 | 0.30767 | 0.0 | 10.56 Comm | 0.1007 | 0.1007 | 0.1007 | 0.0 | 3.46 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.016558 | 0.016558 | 0.016558 | 0.0 | 0.57 Other | | 0.2921 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 140 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982025 -2002.528 -2002.528 5335.3452 -4701.8258 6965.1502 13742.711 -2002.528 0 982100 -2002.5616 -2002.5616 -502.9521 9.9922976 -823.09158 -695.75702 -2002.5616 0 982200 -2002.5628 -2002.5628 20.499303 0.17755451 29.968226 31.352127 -2002.5628 0 982300 -2002.5628 -2002.5628 -26.056563 -11.705501 -22.869133 -43.595055 -2002.5628 0 982400 -2002.5628 -2002.5628 -6.9709348 2.5379875 -4.1461262 -19.304666 -2002.5628 0 982500 -2002.5628 -2002.5628 -0.86754651 0.46266303 -3.080719 0.015416452 -2002.5628 0 982600 -2002.5628 -2002.5628 0.037499739 0.022481899 0.2248721 -0.13485478 -2002.5628 0 982700 -2002.5628 -2002.5628 -0.085247237 -0.095487173 -0.056885315 -0.10336922 -2002.5628 0 982800 -2002.5628 -2002.5628 -0.00049160778 -0.00055251442 -0.00041594207 -0.00050636683 -2002.5628 0 982900 -2002.5628 -2002.5628 -1.6630947e-06 -1.2634618e-06 -1.1995899e-06 -2.5262323e-06 -2002.5628 0 982960 -2002.5628 -2002.5628 -4.9258203e-07 -1.0594468e-06 -4.0323402e-08 -3.779759e-07 -2002.5628 0 Loop time of 2.77249 on 1 procs for 935 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 = -2002.52804494 -2002.56277225 -2002.56277225 Force two-norm initial, final = 12.0529 8.11015e-10 Force max component initial, final = 9.87317 7.61432e-10 Final line search alpha, max atom move = 1 7.61432e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2112 | 2.2112 | 2.2112 | 0.0 | 79.76 Neigh | 0.24721 | 0.24721 | 0.24721 | 0.0 | 8.92 Comm | 0.089539 | 0.089539 | 0.089539 | 0.0 | 3.23 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.04 Other | | 0.2232 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 166 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982960 -2001.9229 -2001.9229 4584.1616 -3754.1529 5506.1095 12000.528 -2001.9229 0 983000 -2001.949 -2001.949 -130.30532 -191.42691 39.681273 -239.17032 -2001.949 0 983100 -2001.9506 -2001.9506 -28.44149 -70.245533 -61.121854 46.042916 -2001.9506 0 983200 -2001.9506 -2001.9506 9.5119679 5.1133167 8.1597132 15.262874 -2001.9506 0 983300 -2001.9506 -2001.9506 4.5489595 0.92277644 4.7816425 7.9424596 -2001.9506 0 983400 -2001.9506 -2001.9506 -0.82201675 -1.0012186 -0.46090405 -1.0039276 -2001.9506 0 983500 -2001.9506 -2001.9506 -0.0022359578 -0.0077565446 -0.0030532032 0.0041018743 -2001.9506 0 983600 -2001.9506 -2001.9506 -0.00082511141 -0.00064870587 -0.0010387251 -0.00078790323 -2001.9506 0 983700 -2001.9506 -2001.9506 -5.6981793e-07 3.6911061e-06 2.4764525e-06 -7.8770123e-06 -2001.9506 0 983774 -2001.9506 -2001.9506 1.7732067e-08 3.287791e-08 3.7562947e-09 1.6561996e-08 -2001.9506 0 Loop time of 2.89466 on 1 procs for 814 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 = -2001.92293257 -2001.950582 -2001.950582 Force two-norm initial, final = 10.3158 9.68428e-11 Force max component initial, final = 8.62357 2.38875e-11 Final line search alpha, max atom move = 1 2.38875e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2409 | 2.2409 | 2.2409 | 0.0 | 77.41 Neigh | 0.34352 | 0.34352 | 0.34352 | 0.0 | 11.87 Comm | 0.10078 | 0.10078 | 0.10078 | 0.0 | 3.48 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.03 Other | | 0.2084 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 160 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983774 -2001.4457 -2001.4457 3661.0377 -2683.9816 4089.5258 9577.569 -2001.4457 0 983800 -2001.4619 -2001.4619 1494.9915 295.89288 2183.0478 2006.0339 -2001.4619 0 983900 -2001.4632 -2001.4632 -128.88021 -110.58821 -187.64838 -88.40405 -2001.4632 0 984000 -2001.4632 -2001.4632 -3.9984551 11.79843 -15.271049 -8.5227471 -2001.4632 0 984100 -2001.4632 -2001.4632 -4.368756 -0.61706462 -5.4993186 -6.9898849 -2001.4632 0 984200 -2001.4632 -2001.4632 -0.91616844 -1.9847945 -0.29828903 -0.46542177 -2001.4632 0 984300 -2001.4632 -2001.4632 0.0033864975 -0.056320603 -0.00027164136 0.066751737 -2001.4632 0 984400 -2001.4632 -2001.4632 4.3042673e-05 0.0003614374 7.5953067e-05 -0.00030826245 -2001.4632 0 984500 -2001.4632 -2001.4632 1.2569474e-07 -3.7627922e-08 6.0303041e-08 3.5440911e-07 -2001.4632 0 984600 -2001.4632 -2001.4632 -1.1794507e-07 -2.570348e-07 -8.3937432e-09 -8.8406655e-08 -2001.4632 0 984612 -2001.4632 -2001.4632 -2.8119445e-08 -8.9013846e-10 2.8207676e-08 -1.1167587e-07 -2001.4632 0 Loop time of 3.32955 on 1 procs for 838 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 = -2001.44571655 -2001.46324956 -2001.46324956 Force two-norm initial, final = 8.09135 1.15093e-10 Force max component initial, final = 6.88387 8.02647e-11 Final line search alpha, max atom move = 1 8.02647e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5587 | 2.5587 | 2.5587 | 0.0 | 76.85 Neigh | 0.34768 | 0.34768 | 0.34768 | 0.0 | 10.44 Comm | 0.12122 | 0.12122 | 0.12122 | 0.0 | 3.64 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.01 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.03 Other | | 0.3005 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 133 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 : 984612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984612 -2001.1249 -2001.1249 2474.3286 -1645.4407 2599.945 6468.4814 -2001.1249 0 984700 -2001.1328 -2001.1328 -123.68995 -64.753894 54.04204 -360.35799 -2001.1328 0 984800 -2001.133 -2001.133 -9.2491991 -32.649707 8.1928819 -3.290772 -2001.133 0 984900 -2001.133 -2001.133 3.3754099 7.7178606 0.72452483 1.6838441 -2001.133 0 985000 -2001.133 -2001.133 -0.6504529 -0.43661571 -0.91087097 -0.60387202 -2001.133 0 985100 -2001.133 -2001.133 0.027142308 0.018217806 0.028549695 0.034659422 -2001.133 0 985176 -2001.133 -2001.133 0.00034414927 0.0004317063 0.0002772725 0.00032346902 -2001.133 0 Loop time of 1.69728 on 1 procs for 564 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 = -2001.12491827 -2001.13300692 -2001.13300692 Force two-norm initial, final = 5.39595 5.79671e-07 Force max component initial, final = 4.65001 3.10389e-07 Final line search alpha, max atom move = 1 3.10389e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1481 | 1.1481 | 1.1481 | 0.0 | 67.64 Neigh | 0.35441 | 0.35441 | 0.35441 | 0.0 | 20.88 Comm | 0.040135 | 0.040135 | 0.040135 | 0.0 | 2.36 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.04 Other | | 0.1539 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 150 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985176 -2000.9739 -2000.9739 1113.0327 -877.97708 1181.693 3035.3822 -2000.9739 0 985200 -2000.9755 -2000.9755 -48.883743 -114.58728 -59.830994 27.76705 -2000.9755 0 985300 -2000.9757 -2000.9757 -12.654203 1.2271002 -42.675914 3.4862054 -2000.9757 0 985400 -2000.9757 -2000.9757 -6.2666449 -1.0578205 -11.085624 -6.65649 -2000.9757 0 985500 -2000.9757 -2000.9757 -1.7371089 -1.4908711 0.19453647 -3.914992 -2000.9757 0 985600 -2000.9757 -2000.9757 0.15618416 0.44004488 -0.0056747023 0.0341823 -2000.9757 0 985700 -2000.9757 -2000.9757 0.070306118 0.030568735 0.19483387 -0.014484254 -2000.9757 0 985800 -2000.9757 -2000.9757 0.043300158 -0.021779506 0.060241989 0.091437991 -2000.9757 0 985900 -2000.9757 -2000.9757 -0.00023404527 0.00019156686 -0.0003223449 -0.00057135779 -2000.9757 0 986000 -2000.9757 -2000.9757 -2.0319242e-07 2.939924e-07 -3.2652124e-07 -5.7704843e-07 -2000.9757 0 986015 -2000.9757 -2000.9757 2.9102703e-09 1.5698473e-08 -4.6576044e-09 -2.3100582e-09 -2000.9757 0 Loop time of 1.86499 on 1 procs for 839 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 = -2000.97387067 -2000.97571264 -2000.97571264 Force two-norm initial, final = 2.54395 8.3531e-11 Force max component initial, final = 2.1823 2.24589e-11 Final line search alpha, max atom move = 1 2.24589e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4072 | 1.4072 | 1.4072 | 0.0 | 75.46 Neigh | 0.16054 | 0.16054 | 0.16054 | 0.0 | 8.61 Comm | 0.06953 | 0.06953 | 0.06953 | 0.0 | 3.73 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.04 Other | | 0.2266 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986015 -2000.9973 -2000.9973 -180.89188 4.6067564 -157.15916 -390.12324 -2000.9973 0 986100 -2000.9973 -2000.9973 9.6714393 2.0861419 22.018546 4.9096304 -2000.9973 0 986200 -2000.9973 -2000.9973 -0.0070085987 1.0817235 -0.062118983 -1.0406303 -2000.9973 0 986300 -2000.9973 -2000.9973 0.61038873 0.13945946 0.56845392 1.1232528 -2000.9973 0 986400 -2000.9973 -2000.9973 -0.10807873 0.26111135 -0.24864008 -0.33670745 -2000.9973 0 986443 -2000.9973 -2000.9973 -0.032483705 -0.10883791 -0.014499675 0.025886468 -2000.9973 0 Loop time of 0.763365 on 1 procs for 428 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 = -2000.99730859 -2000.99733454 -2000.99733454 Force two-norm initial, final = 0.314434 8.19628e-05 Force max component initial, final = 0.280496 7.82532e-05 Final line search alpha, max atom move = 1 7.82532e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6118 | 0.6118 | 0.6118 | 0.0 | 80.15 Neigh | 0.052858 | 0.052858 | 0.052858 | 0.0 | 6.92 Comm | 0.023953 | 0.023953 | 0.023953 | 0.0 | 3.14 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.05 Other | | 0.07421 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 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 : 986443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986443 -2001.1934 -2001.1934 -1391.9457 954.23826 -1436.1449 -3693.9304 -2001.1934 0 986500 -2001.1961 -2001.1961 198.91974 89.276594 206.4711 301.01153 -2001.1961 0 986600 -2001.1962 -2001.1962 1.4340852 1.855299 1.7812476 0.66570912 -2001.1962 0 986700 -2001.1962 -2001.1962 4.151631 3.5113842 0.72316473 8.220344 -2001.1962 0 986800 -2001.1962 -2001.1962 0.75922466 0.81201511 0.63465833 0.83100053 -2001.1962 0 986900 -2001.1962 -2001.1962 -0.47313876 -0.6125144 -0.46297169 -0.34393019 -2001.1962 0 986981 -2001.1962 -2001.1962 0.0005274089 0.0022241369 0.0021113244 -0.0027532346 -2001.1962 0 Loop time of 1.14953 on 1 procs for 538 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.19342927 -2001.1961644 -2001.1961644 Force two-norm initial, final = 3.07017 4.21752e-06 Force max component initial, final = 2.65589 1.97956e-06 Final line search alpha, max atom move = 1 1.97956e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86504 | 0.86504 | 0.86504 | 0.0 | 75.25 Neigh | 0.14691 | 0.14691 | 0.14691 | 0.0 | 12.78 Comm | 0.034397 | 0.034397 | 0.034397 | 0.0 | 2.99 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.05 Other | | 0.1025 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986981 -2001.5568 -2001.5568 -2652.633 1789.4667 -2780.1161 -6967.2495 -2001.5568 0 987000 -2001.5652 -2001.5652 -644.37062 -153.53351 91.21321 -1870.7916 -2001.5652 0 987100 -2001.5664 -2001.5664 -262.93124 -579.21633 -274.41459 64.837194 -2001.5664 0 987200 -2001.5664 -2001.5664 3.4341266 -1.7959024 6.9782215 5.1200608 -2001.5664 0 987300 -2001.5664 -2001.5664 1.702505 0.89331112 2.5572858 1.6569182 -2001.5664 0 987400 -2001.5664 -2001.5664 0.49476515 0.5987706 0.52218922 0.36333564 -2001.5664 0 987500 -2001.5664 -2001.5664 -0.074786332 -0.055831228 -0.091388074 -0.077139695 -2001.5664 0 987600 -2001.5664 -2001.5664 -0.0036532812 -0.006999435 -0.00075117724 -0.0032092314 -2001.5664 0 987700 -2001.5664 -2001.5664 -0.00010458415 0.00012676964 -0.00016983148 -0.0002706906 -2001.5664 0 987799 -2001.5664 -2001.5664 -3.6935885e-08 2.7015506e-08 -3.280453e-08 -1.0501863e-07 -2001.5664 0 Loop time of 1.4653 on 1 procs for 818 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 = -2001.55684653 -2001.56644475 -2001.56644475 Force two-norm initial, final = 5.79629 1.93231e-10 Force max component initial, final = 5.00903 7.55035e-11 Final line search alpha, max atom move = 1 7.55035e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1317 | 1.1317 | 1.1317 | 0.0 | 77.23 Neigh | 0.14593 | 0.14593 | 0.14593 | 0.0 | 9.96 Comm | 0.050987 | 0.050987 | 0.050987 | 0.0 | 3.48 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.06 Other | | 0.1357 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987799 -2002.0708 -2002.0708 -3526.1942 2811.1534 -3969.4763 -9420.2597 -2002.0708 0 987800 -2002.0719 -2002.0719 1866.5708 3519.5759 1227.9888 852.14759 -2002.0719 0 987900 -2002.0892 -2002.0892 -48.057262 -41.723156 -39.892858 -62.555772 -2002.0892 0 988000 -2002.0895 -2002.0895 2.1003662 9.9910163 -0.5173929 -3.1725247 -2002.0895 0 988100 -2002.0895 -2002.0895 -1.655631 -4.5307642 -2.9392026 2.5030739 -2002.0895 0 988200 -2002.0895 -2002.0895 -0.38830273 -1.3263323 -0.17384952 0.3352736 -2002.0895 0 988300 -2002.0895 -2002.0895 -0.018461639 -0.012054806 -0.026260833 -0.017069276 -2002.0895 0 988400 -2002.0895 -2002.0895 0.019288542 0.016011579 0.025386273 0.016467774 -2002.0895 0 988500 -2002.0895 -2002.0895 -0.0028379735 -0.0036330604 -0.0021491197 -0.0027317404 -2002.0895 0 988600 -2002.0895 -2002.0895 7.5194947e-07 1.5010199e-06 -1.4254386e-06 2.1802671e-06 -2002.0895 0 988655 -2002.0895 -2002.0895 -3.0324995e-07 -3.1232594e-07 -1.7987449e-07 -4.1754943e-07 -2002.0895 0 Loop time of 1.83863 on 1 procs for 856 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 = -2002.07084016 -2002.08945314 -2002.08945314 Force two-norm initial, final = 7.97724 4.24142e-10 Force max component initial, final = 6.7717 3.00164e-10 Final line search alpha, max atom move = 1 3.00164e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4916 | 1.4916 | 1.4916 | 0.0 | 81.13 Neigh | 0.13274 | 0.13274 | 0.13274 | 0.0 | 7.22 Comm | 0.05473 | 0.05473 | 0.05473 | 0.0 | 2.98 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.05 Other | | 0.1585 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 134 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988655 -2002.7001 -2002.7001 -4302.9118 3649.7805 -5183.1107 -11375.405 -2002.7001 0 988700 -2002.7265 -2002.7265 -372.51188 236.70791 -913.85569 -440.38786 -2002.7265 0 988800 -2002.7276 -2002.7276 18.778307 9.6660196 11.628109 35.040794 -2002.7276 0 988900 -2002.7277 -2002.7277 4.0066786 -5.7624432 25.863864 -8.0813849 -2002.7277 0 989000 -2002.7277 -2002.7277 -0.10653108 0.85630973 0.51611547 -1.6920184 -2002.7277 0 989100 -2002.7277 -2002.7277 1.3120717 0.75784028 1.55289 1.6254849 -2002.7277 0 989200 -2002.7277 -2002.7277 0.091026967 0.12480753 0.057792482 0.090480892 -2002.7277 0 989300 -2002.7277 -2002.7277 0.054209116 0.064363139 0.063428618 0.034835589 -2002.7277 0 989400 -2002.7277 -2002.7277 0.00013161058 0.00019789525 0.00015492497 4.2011519e-05 -2002.7277 0 989500 -2002.7277 -2002.7277 1.6266574e-08 -1.3888394e-07 1.2063432e-07 6.7049345e-08 -2002.7277 0 989555 -2002.7277 -2002.7277 4.9273269e-07 7.1381253e-07 6.3877882e-07 1.2560672e-07 -2002.7277 0 Loop time of 2.99349 on 1 procs for 900 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 = -2002.70007277 -2002.72772734 -2002.72772734 Force two-norm initial, final = 9.78585 7.00315e-10 Force max component initial, final = 8.17573 5.12865e-10 Final line search alpha, max atom move = 1 5.12865e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2464 | 2.2464 | 2.2464 | 0.0 | 75.04 Neigh | 0.31588 | 0.31588 | 0.31588 | 0.0 | 10.55 Comm | 0.10495 | 0.10495 | 0.10495 | 0.0 | 3.51 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.03 Other | | 0.3251 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 182 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989555 -2003.3848 -2003.3848 -4775.0893 4573.6982 -6322.0717 -12576.894 -2003.3848 0 989600 -2003.4154 -2003.4154 264.14412 -55.676325 -713.64183 1561.7505 -2003.4154 0 989700 -2003.4175 -2003.4175 -335.29069 -647.69982 -347.00362 -11.168621 -2003.4175 0 989800 -2003.4175 -2003.4175 -56.014895 -82.424868 -123.55379 37.933971 -2003.4175 0 989900 -2003.4175 -2003.4175 4.049416 6.1910641 2.7834203 3.1737637 -2003.4175 0 990000 -2003.4175 -2003.4175 0.1612582 -0.28183508 0.10578911 0.65982056 -2003.4175 0 990100 -2003.4175 -2003.4175 0.016088624 0.037824048 -0.092842575 0.1032844 -2003.4175 0 990200 -2003.4175 -2003.4175 -0.0058738429 -0.0036105433 -0.0016030709 -0.012407915 -2003.4175 0 990300 -2003.4175 -2003.4175 -3.4142439e-05 -0.0011850504 0.001239226 -0.00015660292 -2003.4175 0 990400 -2003.4175 -2003.4175 9.2556704e-08 8.218116e-08 1.1931539e-07 7.6173562e-08 -2003.4175 0 990485 -2003.4175 -2003.4175 8.9010439e-08 5.0179678e-08 -1.8423712e-08 2.3527535e-07 -2003.4175 0 Loop time of 3.09497 on 1 procs for 930 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 = -2003.38475164 -2003.41752264 -2003.41752264 Force two-norm initial, final = 11.0714 2.4659e-10 Force max component initial, final = 9.03736 1.69071e-10 Final line search alpha, max atom move = 1 1.69071e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2254 | 2.2254 | 2.2254 | 0.0 | 71.91 Neigh | 0.40169 | 0.40169 | 0.40169 | 0.0 | 12.98 Comm | 0.10409 | 0.10409 | 0.10409 | 0.0 | 3.36 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.04 Other | | 0.3623 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 216 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990485 -2004.0237 -2004.0237 -4245.4294 5663.0363 -7286.628 -11112.696 -2004.0237 0 990500 -2004.0474 -2004.0474 -139.44281 374.86563 261.8355 -1055.0295 -2004.0474 0 990600 -2004.0512 -2004.0512 -57.105382 -128.96557 7.3959409 -49.746511 -2004.0512 0 990700 -2004.0513 -2004.0513 29.354871 -32.052604 27.963801 92.153414 -2004.0513 0 990800 -2004.0513 -2004.0513 2.1785348 7.4880659 0.22865819 -1.1811197 -2004.0513 0 990900 -2004.0513 -2004.0513 3.3674696 4.3844656 3.1873956 2.5305475 -2004.0513 0 991000 -2004.0513 -2004.0513 -0.51002382 -0.55576276 -0.38675932 -0.58754936 -2004.0513 0 991100 -2004.0513 -2004.0513 0.20281899 0.39638179 -0.20256892 0.4146441 -2004.0513 0 991200 -2004.0513 -2004.0513 0.024654044 -0.16477222 -0.15846258 0.39719694 -2004.0513 0 991300 -2004.0513 -2004.0513 -7.2608947e-05 -0.00014075259 0.00012923334 -0.00020630758 -2004.0513 0 991400 -2004.0513 -2004.0513 -3.0390201e-06 -4.6487098e-05 -1.8936483e-05 5.6306522e-05 -2004.0513 0 991500 -2004.0513 -2004.0513 1.4260108e-06 2.2485271e-06 -1.3482763e-06 3.3777817e-06 -2004.0513 0 991552 -2004.0513 -2004.0513 3.350369e-08 6.2426096e-08 1.1304515e-08 2.678046e-08 -2004.0513 0 Loop time of 3.0852 on 1 procs for 1067 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 = -2004.02370439 -2004.05128367 -2004.05128367 Force two-norm initial, final = 10.7559 6.99737e-11 Force max component initial, final = 7.9834 4.48283e-11 Final line search alpha, max atom move = 1 4.48283e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1997 | 2.1997 | 2.1997 | 0.0 | 71.30 Neigh | 0.38586 | 0.38586 | 0.38586 | 0.0 | 12.51 Comm | 0.087767 | 0.087767 | 0.087767 | 0.0 | 2.84 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.04 Other | | 0.4104 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 158 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991552 -2004.4601 -2004.4601 -2807.4412 6877.2544 -7860.7125 -7438.8656 -2004.4601 0 991600 -2004.4728 -2004.4728 -262.92329 278.59299 -1291.7773 224.4144 -2004.4728 0 991700 -2004.4734 -2004.4734 0.10395311 2.9140005 17.167411 -19.769552 -2004.4734 0 991800 -2004.4734 -2004.4734 -4.8191993 6.0633499 -18.551051 -1.9698963 -2004.4734 0 991900 -2004.4734 -2004.4734 0.49373612 0.091003607 -3.6676779 5.0578826 -2004.4734 0 992000 -2004.4734 -2004.4734 0.14629005 0.061143891 0.37552615 0.002200095 -2004.4734 0 992066 -2004.4734 -2004.4734 0.063546605 0.14621967 0.044698229 -0.00027808751 -2004.4734 0 Loop time of 1.51817 on 1 procs for 514 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 = -2004.46013971 -2004.47336808 -2004.47336808 Force two-norm initial, final = 9.40527 0.000113291 Force max component initial, final = 5.64604 0.000104982 Final line search alpha, max atom move = 1 0.000104982 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0961 | 1.0961 | 1.0961 | 0.0 | 72.20 Neigh | 0.26939 | 0.26939 | 0.26939 | 0.0 | 17.74 Comm | 0.052521 | 0.052521 | 0.052521 | 0.0 | 3.46 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.04 Other | | 0.09948 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992066 -2004.5017 -2004.5017 -192.40841 7830.9857 -7893.3506 -514.86036 -2004.5017 0 992100 -2004.5033 -2004.5033 -148.70241 -247.70927 -164.00805 -34.389913 -2004.5033 0 992200 -2004.5033 -2004.5033 -3.0444209 -2.7052538 -3.6795751 -2.7484337 -2004.5033 0 992300 -2004.5033 -2004.5033 -0.62854379 -0.24214722 -0.40404292 -1.2394412 -2004.5033 0 992400 -2004.5033 -2004.5033 -0.048518164 0.039637737 -0.066337512 -0.11885472 -2004.5033 0 992500 -2004.5033 -2004.5033 -0.0070426439 -0.0065968076 -0.0077728024 -0.0067583217 -2004.5033 0 992600 -2004.5033 -2004.5033 0.00036845738 0.0002313209 0.00045180067 0.00042225055 -2004.5033 0 992700 -2004.5033 -2004.5033 7.0203685e-07 -1.343427e-06 2.879553e-06 5.6998458e-07 -2004.5033 0 992788 -2004.5033 -2004.5033 1.3480168e-07 7.5936099e-08 6.6333488e-08 2.6213544e-07 -2004.5033 0 Loop time of 1.76511 on 1 procs for 722 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 = -2004.50173978 -2004.50334352 -2004.50334352 Force two-norm initial, final = 7.99487 2.50682e-10 Force max component initial, final = 5.66875 1.88258e-10 Final line search alpha, max atom move = 1 1.88258e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3863 | 1.3863 | 1.3863 | 0.0 | 78.54 Neigh | 0.15307 | 0.15307 | 0.15307 | 0.0 | 8.67 Comm | 0.05283 | 0.05283 | 0.05283 | 0.0 | 2.99 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.04 Other | | 0.172 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 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 : 992788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992788 -2003.9858 -2003.9858 3514.3128 8303.2802 -7213.6694 9453.3277 -2003.9858 0 992800 -2004.0014 -2004.0014 -133.44626 -84.670364 443.90569 -759.57412 -2004.0014 0 992900 -2004.0049 -2004.0049 -104.5837 -167.32251 47.857249 -194.28584 -2004.0049 0 993000 -2004.005 -2004.005 -6.6766369 -17.72931 -1.7692768 -0.53132425 -2004.005 0 993100 -2004.005 -2004.005 -4.5046379 -7.6955061 -0.62835602 -5.1900515 -2004.005 0 993189 -2004.005 -2004.005 0.32214051 0.038932945 0.43041912 0.49706945 -2004.005 0 Loop time of 1.51668 on 1 procs for 401 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 = -2003.98582063 -2004.00498255 -2004.00498255 Force two-norm initial, final = 10.6964 0.000568874 Force max component initial, final = 6.78901 0.000356957 Final line search alpha, max atom move = 1 0.000356957 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0397 | 1.0397 | 1.0397 | 0.0 | 68.55 Neigh | 0.25407 | 0.25407 | 0.25407 | 0.0 | 16.75 Comm | 0.062848 | 0.062848 | 0.062848 | 0.0 | 4.14 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.03 Other | | 0.1594 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 160 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993189 -2002.8854 -2002.8854 7642.4413 8034.4669 -5865.4058 20758.263 -2002.8854 0 993200 -2002.9512 -2002.9512 104.71182 205.95119 -781.53364 889.71792 -2002.9512 0 993300 -2002.9668 -2002.9668 18.049744 318.30871 -68.994861 -195.16462 -2002.9668 0 993400 -2002.967 -2002.967 43.223398 13.546168 78.528223 37.595805 -2002.967 0 993500 -2002.967 -2002.967 -5.3900767 -30.076902 11.783679 2.1229925 -2002.967 0 993600 -2002.967 -2002.967 -17.956837 -23.362565 -27.165246 -3.3427012 -2002.967 0 993700 -2002.967 -2002.967 -1.7228156 -0.82347122 -3.3804184 -0.96455711 -2002.967 0 993800 -2002.967 -2002.967 0.0051712165 -0.021591168 0.050776605 -0.013671788 -2002.967 0 993852 -2002.967 -2002.967 0.0185383 0.015791929 0.029926367 0.0098966035 -2002.967 0 Loop time of 2.61946 on 1 procs for 663 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.88538132 -2002.96698914 -2002.96698914 Force two-norm initial, final = 17.3679 2.7348e-05 Force max component initial, final = 14.91 2.15066e-05 Final line search alpha, max atom move = 1 2.15066e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7751 | 1.7751 | 1.7751 | 0.0 | 67.77 Neigh | 0.44045 | 0.44045 | 0.44045 | 0.0 | 16.81 Comm | 0.1053 | 0.1053 | 0.1053 | 0.0 | 4.02 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.03 Other | | 0.2976 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 238 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993852 -2001.3505 -2001.3505 11007.46 6686.291 -4322.6988 30658.789 -2001.3505 0 993900 -2001.5095 -2001.5095 503.87722 583.62684 339.39733 588.60749 -2001.5095 0 994000 -2001.5168 -2001.5168 -102.45239 -184.82294 -18.440435 -104.0938 -2001.5168 0 994100 -2001.5168 -2001.5168 -33.758212 5.227571 -15.892128 -90.610078 -2001.5168 0 994200 -2001.5168 -2001.5168 -5.9227352 -2.2330388 -14.827659 -0.7075076 -2001.5168 0 994300 -2001.5168 -2001.5168 5.7288603 -12.367306 18.652888 10.900999 -2001.5168 0 994400 -2001.5168 -2001.5168 0.071251026 0.37526026 -0.23353125 0.072024068 -2001.5168 0 994500 -2001.5168 -2001.5168 0.079209845 0.2290759 0.031368545 -0.022814914 -2001.5168 0 994600 -2001.5168 -2001.5168 0.0091688775 0.011990637 0.03255424 -0.017038244 -2001.5168 0 994700 -2001.5168 -2001.5168 0.0038502985 0.0072112045 0.0028602483 0.0014794427 -2001.5168 0 994800 -2001.5168 -2001.5168 9.3660769e-05 5.3203546e-05 0.00011483077 0.000112948 -2001.5168 0 994900 -2001.5168 -2001.5168 6.0707667e-06 -3.3285251e-05 6.2483287e-05 -1.0985736e-05 -2001.5168 0 995000 -2001.5168 -2001.5168 9.2553689e-08 3.5571658e-07 3.0017302e-07 -3.7822853e-07 -2001.5168 0 995008 -2001.5168 -2001.5168 4.3374826e-08 5.4138028e-09 2.6382538e-08 9.8328136e-08 -2001.5168 0 Loop time of 2.72505 on 1 procs for 1156 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 = -2001.35050929 -2001.51683753 -2001.51683753 Force two-norm initial, final = 24.0493 1.30307e-10 Force max component initial, final = 22.0284 7.064e-11 Final line search alpha, max atom move = 1 7.064e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.967 | 1.967 | 1.967 | 0.0 | 72.18 Neigh | 0.34357 | 0.34357 | 0.34357 | 0.0 | 12.61 Comm | 0.14151 | 0.14151 | 0.14151 | 0.0 | 5.19 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.01 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.05 Other | | 0.2714 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 202 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995008 -1999.6188 -1999.6188 13025.356 4856.8485 -2860.3769 37079.597 -1999.6188 0 995100 -1999.8466 -1999.8466 337.92778 104.4769 1577.0318 -667.72531 -1999.8466 0 995200 -1999.848 -1999.848 12.102703 38.187508 -10.896255 9.0168547 -1999.848 0 995300 -1999.848 -1999.848 -154.07774 -187.49985 -243.16851 -31.564865 -1999.848 0 995400 -1999.848 -1999.848 -18.624682 10.315797 -25.823884 -40.36596 -1999.848 0 995500 -1999.848 -1999.848 7.4303205 0.49717826 14.363306 7.4304777 -1999.848 0 995600 -1999.848 -1999.848 1.1835702 1.8610934 -0.17475725 1.8643744 -1999.848 0 995700 -1999.848 -1999.848 -0.18381007 -0.097168406 -0.20983046 -0.24443135 -1999.848 0 995800 -1999.848 -1999.848 -0.029911893 -0.085417411 0.064764655 -0.069082923 -1999.848 0 995900 -1999.848 -1999.848 -0.0064939087 -0.015326887 -0.0063119594 0.0021571203 -1999.848 0 995915 -1999.848 -1999.848 -0.0076000136 -0.0045034656 -0.0090627245 -0.0092338508 -1999.848 0 Loop time of 1.75327 on 1 procs for 907 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 = -1999.61876394 -1999.84800596 -1999.84800596 Force two-norm initial, final = 28.507 1.0197e-05 Force max component initial, final = 26.6546 6.63695e-06 Final line search alpha, max atom move = 1 6.63695e-06 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2926 | 1.2926 | 1.2926 | 0.0 | 73.72 Neigh | 0.23102 | 0.23102 | 0.23102 | 0.0 | 13.18 Comm | 0.07987 | 0.07987 | 0.07987 | 0.0 | 4.56 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.06 Other | | 0.1486 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 216 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995915 -1997.8829 -1997.8829 13762.686 3142.314 -1709.9564 39855.701 -1997.8829 0 996000 -1998.1349 -1998.1349 -2431.7007 -4224.4229 632.24445 -3702.9237 -1998.1349 0 996100 -1998.1367 -1998.1367 21.746859 37.549155 19.222443 8.4689789 -1998.1367 0 996200 -1998.1367 -1998.1367 -6.0568996 -16.682104 -10.867938 9.3793433 -1998.1367 0 996300 -1998.1367 -1998.1367 -6.6054168 0.343337 -20.870231 0.71064351 -1998.1367 0 996400 -1998.1367 -1998.1367 -2.1245028 -3.51762 -1.3827387 -1.4731495 -1998.1367 0 996500 -1998.1367 -1998.1367 -0.55445027 -0.3741342 -0.50691613 -0.78230049 -1998.1367 0 996600 -1998.1367 -1998.1367 0.02199986 0.038808956 0.061456014 -0.034265389 -1998.1367 0 996700 -1998.1367 -1998.1367 -0.08534414 -0.08285532 -0.033860485 -0.13931661 -1998.1367 0 996800 -1998.1367 -1998.1367 -0.022016881 -0.040880029 -0.01121488 -0.013955734 -1998.1367 0 996900 -1998.1367 -1998.1367 -0.0026961322 -0.0037147667 -0.0027793127 -0.0015943173 -1998.1367 0 997000 -1998.1367 -1998.1367 -4.8342976e-05 -4.4672429e-05 -5.2357387e-05 -4.7999111e-05 -1998.1367 0 997100 -1998.1367 -1998.1367 -5.6436872e-08 -8.4460755e-08 1.0421752e-08 -9.5271612e-08 -1998.1367 0 Loop time of 2.22875 on 1 procs for 1185 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 = -1997.88291404 -1998.13671382 -1998.13671382 Force two-norm initial, final = 30.3866 1.87043e-10 Force max component initial, final = 28.6669 6.85195e-11 Final line search alpha, max atom move = 1 6.85195e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6766 | 1.6766 | 1.6766 | 0.0 | 75.23 Neigh | 0.25825 | 0.25825 | 0.25825 | 0.0 | 11.59 Comm | 0.07497 | 0.07497 | 0.07497 | 0.0 | 3.36 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.05 Other | | 0.2175 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 208 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997100 -1996.2622 -1996.2622 13056.24 1113.2045 -978.03858 39033.555 -1996.2622 0 997200 -1996.5014 -1996.5014 24.350045 50.948071 -27.125422 49.227486 -1996.5014 0 997300 -1996.502 -1996.502 -5.9195266 -16.452718 -14.252584 12.946722 -1996.502 0 997400 -1996.502 -1996.502 17.838586 0.44208501 -5.5992827 58.672955 -1996.502 0 997500 -1996.502 -1996.502 -12.011027 -12.446887 -5.3549477 -18.231245 -1996.502 0 997600 -1996.502 -1996.502 3.5235343 2.0516039 6.3305614 2.1884377 -1996.502 0 997700 -1996.502 -1996.502 -0.24464048 -0.17654901 0.39151658 -0.948889 -1996.502 0 997800 -1996.502 -1996.502 -0.3040515 0.15616849 -0.53204188 -0.53628111 -1996.502 0 997900 -1996.502 -1996.502 -0.014446045 0.06806805 -0.0075840187 -0.10382217 -1996.502 0 998000 -1996.502 -1996.502 -0.0020201602 0.00088616158 -0.0015660636 -0.0053805786 -1996.502 0 998100 -1996.502 -1996.502 -0.0063699513 -0.0050860181 -0.0092603872 -0.0047634485 -1996.502 0 998200 -1996.502 -1996.502 5.7364897e-05 0.00024569838 -0.00013485213 6.124845e-05 -1996.502 0 998287 -1996.502 -1996.502 5.5513686e-08 4.82346e-09 -1.0597663e-07 2.6769423e-07 -1996.502 0 Loop time of 2.76117 on 1 procs for 1187 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 = -1996.26217237 -1996.50200471 -1996.50200471 Force two-norm initial, final = 29.6564 2.1505e-10 Force max component initial, final = 28.0935 1.92654e-10 Final line search alpha, max atom move = 1 1.92654e-10 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9633 | 1.9633 | 1.9633 | 0.0 | 71.10 Neigh | 0.38335 | 0.38335 | 0.38335 | 0.0 | 13.88 Comm | 0.094115 | 0.094115 | 0.094115 | 0.0 | 3.41 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.017767 | 0.017767 | 0.017767 | 0.0 | 0.64 Other | | 0.3024 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 260 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998287 -1994.8022 -1994.8022 12037.572 12.210425 -498.28816 36598.795 -1994.8022 0 998300 -1994.9748 -1994.9748 -2240.182 -10067.05 -4473.7557 7820.2593 -1994.9748 0 998400 -1995.0099 -1995.0099 -50.990027 -106.26675 -2.1601706 -44.543159 -1995.0099 0 998500 -1995.0104 -1995.0104 5.6727587 30.831091 10.106683 -23.919498 -1995.0104 0 998600 -1995.0104 -1995.0104 -3.5792492 0.20441288 -4.5013987 -6.4407618 -1995.0104 0 998700 -1995.0104 -1995.0104 -4.2573509 -6.8652393 -3.6688924 -2.237921 -1995.0104 0 998800 -1995.0104 -1995.0104 -0.015084402 -0.98077309 0.10739902 0.82812086 -1995.0104 0 998900 -1995.0104 -1995.0104 0.07535517 0.44763529 -0.31065337 0.089083587 -1995.0104 0 999000 -1995.0104 -1995.0104 -0.15353356 -0.032072911 -0.30207747 -0.12645029 -1995.0104 0 999100 -1995.0104 -1995.0104 -0.015045694 -0.025381201 -0.016988953 -0.0027669279 -1995.0104 0 999125 -1995.0104 -1995.0104 -0.0020357371 -0.0078873993 -0.004689791 0.006469979 -1995.0104 0 Loop time of 2.28398 on 1 procs for 838 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 = -1994.80220189 -1995.0103853 -1995.0103853 Force two-norm initial, final = 27.7584 8.93424e-06 Force max component initial, final = 26.3578 5.68445e-06 Final line search alpha, max atom move = 1 5.68445e-06 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6236 | 1.6236 | 1.6236 | 0.0 | 71.09 Neigh | 0.33471 | 0.33471 | 0.33471 | 0.0 | 14.65 Comm | 0.084733 | 0.084733 | 0.084733 | 0.0 | 3.71 Output | 0.015887 | 0.015887 | 0.015887 | 0.0 | 0.70 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.04 Other | | 0.2242 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 241 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999125 -1993.5234 -1993.5234 10784.949 -599.18864 -193.49559 33147.532 -1993.5234 0 999200 -1993.6904 -1993.6904 136.75376 110.09012 -4.8495975 305.02076 -1993.6904 0 999300 -1993.6933 -1993.6933 -125.92349 26.778069 -71.125587 -333.42294 -1993.6933 0 999400 -1993.6934 -1993.6934 -62.65999 -15.134705 -123.44892 -49.396344 -1993.6934 0 999500 -1993.6934 -1993.6934 -14.09508 -4.1011087 30.313686 -68.497818 -1993.6934 0 999600 -1993.6934 -1993.6934 1.8747918 1.1155166 2.1400047 2.3688541 -1993.6934 0 999700 -1993.6934 -1993.6934 0.42306986 1.1966028 -0.81831675 0.89092358 -1993.6934 0 999800 -1993.6934 -1993.6934 0.027193215 0.034827792 0.033065585 0.013686268 -1993.6934 0 999900 -1993.6934 -1993.6934 0.00010458893 0.00010787564 0.00011015229 9.5738871e-05 -1993.6934 0 999988 -1993.6934 -1993.6934 1.9909341e-07 5.0648998e-07 -5.8041143e-07 6.7120169e-07 -1993.6934 0 Loop time of 2.51437 on 1 procs for 863 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 = -1993.52344659 -1993.69338747 -1993.69338747 Force two-norm initial, final = 25.1113 7.52641e-10 Force max component initial, final = 23.887 4.83676e-10 Final line search alpha, max atom move = 1 4.83676e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6771 | 1.6771 | 1.6771 | 0.0 | 66.70 Neigh | 0.47308 | 0.47308 | 0.47308 | 0.0 | 18.81 Comm | 0.098627 | 0.098627 | 0.098627 | 0.0 | 3.92 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.04 Other | | 0.2644 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 273 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999988 -1993.6938 -1993.6938 -2.6561554 -0.62932088 0.96744113 -8.3065864 -1993.6938 0 1000000 -1993.6938 -1993.6938 0.080061057 0.39199177 0.54351534 -0.69532395 -1993.6938 0 1000100 -1993.6938 -1993.6938 -0.004554589 -0.014610989 -0.0082091928 0.0091564152 -1993.6938 0 1000200 -1993.6938 -1993.6938 -0.0015194193 -0.015488283 0.0061249867 0.004805038 -1993.6938 0 1000300 -1993.6938 -1993.6938 -1.5514146e-05 0.00014466641 0.00032815401 -0.00051936285 -1993.6938 0 1000400 -1993.6938 -1993.6938 -7.8896831e-06 1.5047349e-05 5.0920087e-06 -4.3808407e-05 -1993.6938 0 1000460 -1993.6938 -1993.6938 -2.009601e-07 -7.4539576e-08 -5.198378e-07 -8.5029276e-09 -1993.6938 0 Loop time of 1.07671 on 1 procs for 472 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 = -1993.69375181 -1993.69375182 -1993.69375182 Force two-norm initial, final = 0.00634271 4.07908e-10 Force max component initial, final = 0.00598938 3.74824e-10 Final line search alpha, max atom move = 1 3.74824e-10 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90393 | 0.90393 | 0.90393 | 0.0 | 83.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025806 | 0.025806 | 0.025806 | 0.0 | 2.40 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.05 Other | | 0.1463 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 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 : 1000460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000460 -1992.4286 -1992.4286 9334.1692 -1033.0543 -54.608397 29090.17 -1992.4286 0 1000500 -1992.5546 -1992.5546 -1533.6078 1761.5757 -2474.9317 -3887.4674 -1992.5546 0 1000600 -1992.5593 -1992.5593 18.38372 -10.959946 43.468029 22.643076 -1992.5593 0 1000700 -1992.5593 -1992.5593 16.992694 -31.456711 56.104811 26.329982 -1992.5593 0 1000800 -1992.5593 -1992.5593 -2.1082001 -16.556068 24.216535 -13.985067 -1992.5593 0 1000900 -1992.5594 -1992.5594 2.7092743 6.4265953 0.72281513 0.9784125 -1992.5594 0 1001000 -1992.5594 -1992.5594 7.3624877 6.3359497 4.1285484 11.622965 -1992.5594 0 1001100 -1992.5594 -1992.5594 0.00013107895 -0.0026596775 -0.0077467558 0.01079967 -1992.5594 0 1001193 -1992.5594 -1992.5594 4.084168e-07 -1.8907021e-07 -2.6449775e-07 1.6788184e-06 -1992.5594 0 Loop time of 2.21084 on 1 procs for 733 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 = -1992.42861601 -1992.55935087 -1992.55935087 Force two-norm initial, final = 22.0246 4.43805e-09 Force max component initial, final = 20.9752 1.21049e-09 Final line search alpha, max atom move = 1 1.21049e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4991 | 1.4991 | 1.4991 | 0.0 | 67.81 Neigh | 0.46707 | 0.46707 | 0.46707 | 0.0 | 21.13 Comm | 0.060881 | 0.060881 | 0.060881 | 0.0 | 2.75 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.04 Other | | 0.1827 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62450 ave 62450 max 62450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62450 Ave neighs/atom = 538.362 Neighbor list builds = 207 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001193 -1991.5074 -1991.5074 7827.8483 -1329.6182 90.317016 24722.846 -1991.5074 0 1001200 -1991.5715 -1991.5715 2770.9176 2045.7547 1050.9099 5216.0882 -1991.5715 0 1001300 -1991.6029 -1991.6029 -265.10021 -213.13679 -410.03267 -172.13115 -1991.6029 0 1001400 -1991.603 -1991.603 -18.000247 58.797088 -68.951464 -43.846366 -1991.603 0 1001500 -1991.603 -1991.603 4.4216633 1.4845096 10.917099 0.8633815 -1991.603 0 1001600 -1991.603 -1991.603 1.2760066 -0.0026872317 4.6787171 -0.84800993 -1991.603 0 1001700 -1991.603 -1991.603 -0.81542 -1.3671621 -1.4083456 0.3292477 -1991.603 0 1001800 -1991.603 -1991.603 0.064464213 0.20910008 0.64822132 -0.66392877 -1991.603 0 1001900 -1991.603 -1991.603 -0.1616871 -0.97210315 -0.83650026 1.3235421 -1991.603 0 1002000 -1991.603 -1991.603 -0.00019848055 -0.0001341445 -0.00031275549 -0.00014854167 -1991.603 0 1002100 -1991.603 -1991.603 -1.8309419e-05 5.416065e-06 -2.0712635e-05 -3.9631688e-05 -1991.603 0 1002200 -1991.603 -1991.603 1.4668042e-07 7.3557838e-07 7.3384709e-08 -3.6892184e-07 -1991.603 0 1002243 -1991.603 -1991.603 -1.2204927e-07 -2.0413594e-07 2.595916e-07 -4.2160347e-07 -1991.603 0 Loop time of 2.96628 on 1 procs for 1050 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 = -1991.50739624 -1991.60300667 -1991.60300667 Force two-norm initial, final = 18.7248 4.16518e-10 Force max component initial, final = 17.8354 3.0415e-10 Final line search alpha, max atom move = 1 3.0415e-10 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2779 | 2.2779 | 2.2779 | 0.0 | 76.79 Neigh | 0.24308 | 0.24308 | 0.24308 | 0.0 | 8.19 Comm | 0.086612 | 0.086612 | 0.086612 | 0.0 | 2.92 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.04 Other | | 0.3572 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62418 ave 62418 max 62418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62418 Ave neighs/atom = 538.086 Neighbor list builds = 186 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002243 -1990.7497 -1990.7497 6403.7605 -1335.7221 67.572748 20479.431 -1990.7497 0 1002300 -1990.8143 -1990.8143 603.5782 772.37232 44.547845 993.81442 -1990.8143 0 1002400 -1990.8159 -1990.8159 -5.3829736 -7.5915422 -0.6054982 -7.9518803 -1990.8159 0 1002500 -1990.816 -1990.816 -4.2970516 -8.4552474 -6.8326536 2.3967461 -1990.816 0 1002600 -1990.816 -1990.816 0.88652483 -1.134501 -0.55003854 4.3441141 -1990.816 0 1002700 -1990.816 -1990.816 -0.33132803 0.15624363 -0.27459587 -0.87563186 -1990.816 0 1002800 -1990.816 -1990.816 -0.13296313 0.1582081 -0.16093267 -0.39616483 -1990.816 0 1002900 -1990.816 -1990.816 -0.096061401 0.045409947 -0.31026492 -0.023329226 -1990.816 0 1003000 -1990.816 -1990.816 -0.0016830219 -0.0014434111 -0.0014028937 -0.0022027609 -1990.816 0 1003100 -1990.816 -1990.816 -3.0978588e-05 -3.2180861e-05 -2.0308757e-05 -4.0446145e-05 -1990.816 0 1003196 -1990.816 -1990.816 2.4146986e-07 -1.1120761e-06 4.7823302e-07 1.3582527e-06 -1990.816 0 Loop time of 3.63565 on 1 procs for 953 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.74965302 -1990.81596928 -1990.81596928 Force two-norm initial, final = 15.512 1.46308e-09 Force max component initial, final = 14.7808 9.80304e-10 Final line search alpha, max atom move = 1 9.80304e-10 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6167 | 2.6167 | 2.6167 | 0.0 | 71.97 Neigh | 0.56123 | 0.56123 | 0.56123 | 0.0 | 15.44 Comm | 0.10399 | 0.10399 | 0.10399 | 0.0 | 2.86 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 0.03 Other | | 0.3523 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62450 ave 62450 max 62450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62450 Ave neighs/atom = 538.362 Neighbor list builds = 224 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003196 -1990.1472 -1990.1472 4960.7803 -1417.9988 11.953527 16288.386 -1990.1472 0 1003200 -1990.1641 -1990.1641 -17232.648 -23802.695 -24544.81 -3350.4398 -1990.1641 0 1003300 -1990.1892 -1990.1892 -260.5642 -308.641 -356.55972 -116.49189 -1990.1892 0 1003400 -1990.1898 -1990.1898 -63.721749 -44.308056 -136.40598 -10.451212 -1990.1898 0 1003500 -1990.1898 -1990.1898 0.66078735 -26.00291 12.508395 15.476878 -1990.1898 0 1003600 -1990.1899 -1990.1899 16.396086 37.902921 -1.137177 12.422513 -1990.1899 0 1003700 -1990.1899 -1990.1899 -2.9780939 -3.2365136 -2.3520631 -3.3457051 -1990.1899 0 1003800 -1990.1899 -1990.1899 0.53765269 0.93489647 0.25415612 0.42390549 -1990.1899 0 1003848 -1990.1899 -1990.1899 0.067635488 -0.021748895 0.31994828 -0.095292923 -1990.1899 0 Loop time of 1.54309 on 1 procs for 652 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.14720396 -1990.18985044 -1990.18985044 Force two-norm initial, final = 12.3539 0.000281114 Force max component initial, final = 11.7604 0.000231069 Final line search alpha, max atom move = 1 0.000231069 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0202 | 1.0202 | 1.0202 | 0.0 | 66.11 Neigh | 0.33863 | 0.33863 | 0.33863 | 0.0 | 21.94 Comm | 0.064737 | 0.064737 | 0.064737 | 0.0 | 4.20 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.05 Other | | 0.1186 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62466 ave 62466 max 62466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62466 Ave neighs/atom = 538.5 Neighbor list builds = 170 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003848 -1989.6903 -1989.6903 3821.0874 -985.47743 57.145103 12391.595 -1989.6903 0 1003900 -1989.7143 -1989.7143 -108.26687 -146.72294 -74.17375 -103.90391 -1989.7143 0 1004000 -1989.7153 -1989.7153 -188.34393 -121.08085 -147.39069 -296.56024 -1989.7153 0 1004100 -1989.7153 -1989.7153 -1.6271575 1.5095273 -1.4042754 -4.9867243 -1989.7153 0 1004200 -1989.7153 -1989.7153 -3.5537826 -9.2129114 3.5762674 -5.0247036 -1989.7153 0 1004300 -1989.7153 -1989.7153 0.46140564 -0.22094608 0.33631563 1.2688474 -1989.7153 0 1004400 -1989.7153 -1989.7153 0.00040499608 0.0017474849 -0.0021230443 0.0015905476 -1989.7153 0 1004500 -1989.7153 -1989.7153 -0.0012045371 -0.0020392397 -0.00052869324 -0.0010456783 -1989.7153 0 1004600 -1989.7153 -1989.7153 -2.0056956e-07 -2.891364e-06 2.4992904e-06 -2.0963505e-07 -1989.7153 0 1004641 -1989.7153 -1989.7153 6.7986047e-08 3.8152109e-08 1.4938237e-08 1.5086779e-07 -1989.7153 0 Loop time of 1.55281 on 1 procs for 793 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.69034278 -1989.71528486 -1989.71528486 Force two-norm initial, final = 9.38757 1.75233e-10 Force max component initial, final = 8.9496 1.08962e-10 Final line search alpha, max atom move = 1 1.08962e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1102 | 1.1102 | 1.1102 | 0.0 | 71.50 Neigh | 0.23807 | 0.23807 | 0.23807 | 0.0 | 15.33 Comm | 0.056175 | 0.056175 | 0.056175 | 0.0 | 3.62 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.05 Other | | 0.1473 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62418 ave 62418 max 62418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62418 Ave neighs/atom = 538.086 Neighbor list builds = 176 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004641 -1989.373 -1989.373 2545.5371 -816.20463 65.843238 8386.9728 -1989.373 0 1004700 -1989.3847 -1989.3847 -414.38503 -439.07654 -2.3845847 -801.69397 -1989.3847 0 1004800 -1989.3851 -1989.3851 4.1761502 -6.1462 7.5820978 11.092553 -1989.3851 0 1004900 -1989.3851 -1989.3851 -7.9340157 -9.6380403 -0.79012331 -13.373884 -1989.3851 0 1005000 -1989.3851 -1989.3851 0.90491799 15.992644 -14.96696 1.6890702 -1989.3851 0 1005100 -1989.3851 -1989.3851 1.6531795 -2.2554199 7.1197966 0.095161954 -1989.3851 0 1005200 -1989.3851 -1989.3851 0.024130534 0.005166243 -0.018386265 0.085611625 -1989.3851 0 1005300 -1989.3851 -1989.3851 -0.0026055534 -0.0084530472 -0.0077064032 0.0083427904 -1989.3851 0 1005400 -1989.3851 -1989.3851 6.7887096e-05 0.00011719329 6.0312517e-05 2.6155481e-05 -1989.3851 0 1005500 -1989.3851 -1989.3851 -4.359457e-08 6.8964895e-08 -7.1466174e-08 -1.2828243e-07 -1989.3851 0 1005508 -1989.3851 -1989.3851 -2.0220825e-07 -9.8080089e-08 3.3448529e-07 -8.4302994e-07 -1989.3851 0 Loop time of 1.76517 on 1 procs for 867 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 = -1989.3730385 -1989.38505559 -1989.38505559 Force two-norm initial, final = 6.3728 6.63009e-10 Force max component initial, final = 6.05879 6.09013e-10 Final line search alpha, max atom move = 1 6.09013e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3826 | 1.3826 | 1.3826 | 0.0 | 78.33 Neigh | 0.12298 | 0.12298 | 0.12298 | 0.0 | 6.97 Comm | 0.084314 | 0.084314 | 0.084314 | 0.0 | 4.78 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.05 Other | | 0.1742 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62394 ave 62394 max 62394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62394 Ave neighs/atom = 537.879 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005508 -1989.1916 -1989.1916 1435.677 -522.45875 19.934863 4809.5548 -1989.1916 0 1005600 -1989.1955 -1989.1955 -183.18678 -211.43158 -153.77822 -184.35055 -1989.1955 0 1005700 -1989.1955 -1989.1955 -2.1598009 -2.9933961 -1.8468294 -1.6391774 -1989.1955 0 1005800 -1989.1955 -1989.1955 3.9754931 3.5324656 1.5573731 6.8366406 -1989.1955 0 1005900 -1989.1955 -1989.1955 0.55270039 0.59345314 0.52815701 0.53649102 -1989.1955 0 1006000 -1989.1955 -1989.1955 0.16428619 0.91840872 0.11355221 -0.53910235 -1989.1955 0 1006100 -1989.1955 -1989.1955 0.023277497 0.025656641 0.044253346 -7.7494541e-05 -1989.1955 0 1006200 -1989.1955 -1989.1955 6.8732003e-05 8.9546461e-05 0.00017091657 -5.4267016e-05 -1989.1955 0 1006300 -1989.1955 -1989.1955 -6.1672849e-08 -4.732215e-08 7.9637741e-08 -2.1733414e-07 -1989.1955 0 1006400 -1989.1955 -1989.1955 4.4707397e-08 -6.8195378e-08 6.6643552e-08 1.3567402e-07 -1989.1955 0 1006411 -1989.1955 -1989.1955 -8.2464139e-09 -2.5074322e-08 -1.478246e-08 1.511754e-08 -1989.1955 0 Loop time of 1.6675 on 1 procs for 903 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 = -1989.19155368 -1989.19553948 -1989.19553948 Force two-norm initial, final = 3.65699 3.40096e-11 Force max component initial, final = 3.47503 1.81188e-11 Final line search alpha, max atom move = 1 1.81188e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3587 | 1.3587 | 1.3587 | 0.0 | 81.48 Neigh | 0.090676 | 0.090676 | 0.090676 | 0.0 | 5.44 Comm | 0.055101 | 0.055101 | 0.055101 | 0.0 | 3.30 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.06 Other | | 0.1619 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62334 ave 62334 max 62334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62334 Ave neighs/atom = 537.362 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 : 1006411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006411 -1989.1414 -1989.1414 510.39599 72.063731 21.038942 1438.0853 -1989.1414 0 1006500 -1989.1417 -1989.1417 -98.998096 -42.437603 -101.90644 -152.65024 -1989.1417 0 1006600 -1989.1417 -1989.1417 -1.4521897 -4.1132998 3.0785637 -3.3218329 -1989.1417 0 1006700 -1989.1417 -1989.1417 -0.57109028 -2.7492012 4.0495573 -3.013627 -1989.1417 0 1006800 -1989.1417 -1989.1417 0.79984752 -0.46440777 2.4232122 0.4407381 -1989.1417 0 1006900 -1989.1417 -1989.1417 0.18756076 0.30305018 -0.074323218 0.33395532 -1989.1417 0 1007000 -1989.1417 -1989.1417 -0.10071237 -0.058276326 -0.11708011 -0.12678068 -1989.1417 0 1007100 -1989.1417 -1989.1417 0.018325709 0.025627577 0.022570745 0.0067788051 -1989.1417 0 1007200 -1989.1417 -1989.1417 1.0478807e-05 0.00014737115 -2.210137e-05 -9.3833362e-05 -1989.1417 0 1007300 -1989.1417 -1989.1417 -3.9363959e-06 -8.5385339e-06 -5.4851243e-06 2.2144706e-06 -1989.1417 0 1007400 -1989.1417 -1989.1417 2.3116351e-07 -1.2110199e-07 2.2692463e-07 5.8766788e-07 -1989.1417 0 1007446 -1989.1417 -1989.1417 -7.2235571e-08 -1.3911847e-08 -8.7979569e-08 -1.148153e-07 -1989.1417 0 Loop time of 2.63342 on 1 procs for 1035 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 = -1989.14140043 -1989.14173962 -1989.14173962 Force two-norm initial, final = 1.08421 1.21425e-10 Force max component initial, final = 1.03915 8.29654e-11 Final line search alpha, max atom move = 1 8.29654e-11 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1546 | 2.1546 | 2.1546 | 0.0 | 81.82 Neigh | 0.12624 | 0.12624 | 0.12624 | 0.0 | 4.79 Comm | 0.093478 | 0.093478 | 0.093478 | 0.0 | 3.55 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.04 Other | | 0.2577 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62326 ave 62326 max 62326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62326 Ave neighs/atom = 537.293 Neighbor list builds = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007446 -1989.2224 -1989.2224 -765.07247 84.359365 -222.08738 -2157.4894 -1989.2224 0 1007500 -1989.2231 -1989.2231 24.401775 40.432996 28.586796 4.1855332 -1989.2231 0 1007600 -1989.2232 -1989.2232 -3.3528913 -33.649215 5.3995899 18.190951 -1989.2232 0 1007700 -1989.2232 -1989.2232 -1.6434382 -1.9993417 -2.4936752 -0.43729765 -1989.2232 0 1007800 -1989.2232 -1989.2232 -0.23622312 -0.2135867 -0.2389442 -0.25613846 -1989.2232 0 1007900 -1989.2232 -1989.2232 -0.093203099 -0.095134769 -0.16751493 -0.0169596 -1989.2232 0 1008000 -1989.2232 -1989.2232 0.085098845 0.21225065 0.012215539 0.030830351 -1989.2232 0 1008100 -1989.2232 -1989.2232 -0.003400269 0.041257349 0.003772259 -0.055230415 -1989.2232 0 1008200 -1989.2232 -1989.2232 -0.0020474897 -0.002403749 0.0012653988 -0.0050041189 -1989.2232 0 1008300 -1989.2232 -1989.2232 3.3483011e-05 4.1418304e-05 2.6848755e-05 3.2181973e-05 -1989.2232 0 1008400 -1989.2232 -1989.2232 9.2812023e-08 8.2507734e-08 7.9940631e-08 1.159877e-07 -1989.2232 0 1008427 -1989.2232 -1989.2232 2.972103e-08 -3.7789446e-08 1.5990026e-07 -3.2947723e-08 -1989.2232 0 Loop time of 3.23232 on 1 procs for 981 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 = -1989.22238376 -1989.22316228 -1989.22316228 Force two-norm initial, final = 1.63362 1.23711e-10 Force max component initial, final = 1.55904 1.15542e-10 Final line search alpha, max atom move = 1 1.15542e-10 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5038 | 2.5038 | 2.5038 | 0.0 | 77.46 Neigh | 0.26579 | 0.26579 | 0.26579 | 0.0 | 8.22 Comm | 0.12081 | 0.12081 | 0.12081 | 0.0 | 3.74 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.03 Other | | 0.3407 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62318 ave 62318 max 62318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62318 Ave neighs/atom = 537.224 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 : 1008427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008427 -1989.4356 -1989.4356 -1637.9939 524.97373 -91.793171 -5347.1622 -1989.4356 0 1008500 -1989.4406 -1989.4406 257.36805 489.36663 37.373745 245.36376 -1989.4406 0 1008600 -1989.4407 -1989.4407 -7.6621205 -4.0498064 -1.6494268 -17.287128 -1989.4407 0 1008700 -1989.4407 -1989.4407 0.47421113 0.18941754 -0.24830035 1.4815162 -1989.4407 0 1008800 -1989.4407 -1989.4407 1.9247251 -3.1070868 2.516073 6.3651891 -1989.4407 0 1008900 -1989.4407 -1989.4407 0.56646831 0.45712821 0.92921391 0.3130628 -1989.4407 0 1009000 -1989.4407 -1989.4407 0.010783661 0.014879027 0.16155012 -0.14407816 -1989.4407 0 1009100 -1989.4407 -1989.4407 0.08201727 -0.0021465793 0.24715821 0.0010401825 -1989.4407 0 1009200 -1989.4407 -1989.4407 -0.0013396537 0.00062001158 -0.0060866377 0.0014476649 -1989.4407 0 1009300 -1989.4407 -1989.4407 -6.6051262e-06 -0.00014096667 0.00013350056 -1.2349271e-05 -1989.4407 0 1009351 -1989.4407 -1989.4407 -3.1641038e-06 2.4431519e-06 -1.0252066e-05 -1.6833974e-06 -1989.4407 0 Loop time of 2.1591 on 1 procs for 924 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 = -1989.43555088 -1989.4407123 -1989.4407123 Force two-norm initial, final = 4.05989 7.76833e-09 Force max component initial, final = 3.86377 7.40724e-09 Final line search alpha, max atom move = 1 7.40724e-09 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6857 | 1.6857 | 1.6857 | 0.0 | 78.07 Neigh | 0.19865 | 0.19865 | 0.19865 | 0.0 | 9.20 Comm | 0.060624 | 0.060624 | 0.060624 | 0.0 | 2.81 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 0.06 Other | | 0.2126 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62397 ave 62397 max 62397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62397 Ave neighs/atom = 537.905 Neighbor list builds = 134 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009351 -1989.7863 -1989.7863 -2685.842 658.427 -87.010219 -8628.9428 -1989.7863 0 1009400 -1989.7995 -1989.7995 -398.51545 597.96934 -127.1963 -1666.3194 -1989.7995 0 1009500 -1989.8 -1989.8 1.6109286 -66.943984 25.400366 46.376404 -1989.8 0 1009600 -1989.8 -1989.8 -0.43552457 32.164009 -16.83942 -16.631164 -1989.8 0 1009700 -1989.8 -1989.8 -1.2999385 -1.4529391 -1.132501 -1.3143753 -1989.8 0 1009800 -1989.8 -1989.8 3.6482449 1.3118969 4.0754362 5.5574017 -1989.8 0 1009844 -1989.8 -1989.8 -0.091273864 0.080850712 -0.090597375 -0.26407493 -1989.8 0 Loop time of 1.24951 on 1 procs for 493 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 = -1989.78633217 -1989.79997995 -1989.79997995 Force two-norm initial, final = 6.53908 0.000218203 Force max component initial, final = 6.23443 0.000190793 Final line search alpha, max atom move = 1 0.000190793 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87495 | 0.87495 | 0.87495 | 0.0 | 70.02 Neigh | 0.20898 | 0.20898 | 0.20898 | 0.0 | 16.73 Comm | 0.058117 | 0.058117 | 0.058117 | 0.0 | 4.65 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.04 Other | | 0.1068 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62477 ave 62477 max 62477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62477 Ave neighs/atom = 538.595 Neighbor list builds = 168 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009844 -1990.2785 -1990.2785 -3683.5005 933.39507 -22.899908 -11960.997 -1990.2785 0 1009900 -1990.3038 -1990.3038 140.74189 211.84904 -120.41384 330.79045 -1990.3038 0 1010000 -1990.3048 -1990.3048 4.4893567 2.7015061 3.637309 7.1292551 -1990.3048 0 1010100 -1990.3048 -1990.3048 -43.711464 -28.081149 -84.255505 -18.797737 -1990.3048 0 1010200 -1990.3048 -1990.3048 0.30510738 0.091713582 1.3102371 -0.48662854 -1990.3048 0 1010300 -1990.3048 -1990.3048 0.3297277 0.6307268 -0.18194135 0.54039765 -1990.3048 0 1010400 -1990.3048 -1990.3048 0.058338404 0.17097226 -0.085867366 0.089910319 -1990.3048 0 1010500 -1990.3048 -1990.3048 0.085401809 0.031008182 0.11797112 0.10722613 -1990.3048 0 1010600 -1990.3048 -1990.3048 7.6491394e-05 -1.3476657e-05 0.00046548446 -0.00022253363 -1990.3048 0 1010700 -1990.3048 -1990.3048 2.3037457e-06 3.6285576e-06 1.7133737e-06 1.5693057e-06 -1990.3048 0 1010800 -1990.3048 -1990.3048 5.659721e-07 2.0031813e-06 -7.6007483e-07 4.5480984e-07 -1990.3048 0 1010900 -1990.3048 -1990.3048 8.563516e-07 1.165454e-06 7.8694053e-07 6.1666024e-07 -1990.3048 0 1010915 -1990.3048 -1990.3048 9.1621242e-08 4.094429e-07 -3.0080058e-07 1.662214e-07 -1990.3048 0 Loop time of 3.28117 on 1 procs for 1071 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 = -1990.27846784 -1990.30484896 -1990.30484896 Force two-norm initial, final = 9.0587 3.88698e-10 Force max component initial, final = 8.64026 2.95688e-10 Final line search alpha, max atom move = 1 2.95688e-10 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5789 | 2.5789 | 2.5789 | 0.0 | 78.60 Neigh | 0.23284 | 0.23284 | 0.23284 | 0.0 | 7.10 Comm | 0.12806 | 0.12806 | 0.12806 | 0.0 | 3.90 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0013316 | 0.0013316 | 0.0013316 | 0.0 | 0.04 Other | | 0.3397 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 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 : 1010915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010915 -1990.9191 -1990.9191 -4710.0745 1072.2801 -28.978595 -15173.525 -1990.9191 0 1011000 -1990.962 -1990.962 -88.633899 -313.89378 51.942613 -3.9505308 -1990.962 0 1011100 -1990.9625 -1990.9625 1.2486273 45.43207 -35.508822 -6.177366 -1990.9625 0 1011200 -1990.9625 -1990.9625 -28.687382 -27.742996 -38.718117 -19.601033 -1990.9625 0 1011300 -1990.9625 -1990.9625 -12.975494 -28.697087 -4.6109458 -5.6184507 -1990.9625 0 1011400 -1990.9625 -1990.9625 -0.015275893 0.21170624 -0.35979261 0.10225869 -1990.9625 0 1011500 -1990.9625 -1990.9625 -0.029533605 -0.031316652 -0.11408019 0.056796023 -1990.9625 0 1011600 -1990.9625 -1990.9625 -0.00019498313 -0.00030508872 0.00046983887 -0.00074969953 -1990.9625 0 1011700 -1990.9625 -1990.9625 1.5693218e-09 -2.619514e-08 2.947947e-08 1.4236348e-09 -1990.9625 0 1011708 -1990.9625 -1990.9625 2.503011e-06 2.1556463e-06 2.3968301e-06 2.9565567e-06 -1990.9625 0 Loop time of 2.55655 on 1 procs for 793 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 = -1990.919144 -1990.96252142 -1990.96252142 Force two-norm initial, final = 11.4892 3.16874e-09 Force max component initial, final = 10.9581 2.13518e-09 Final line search alpha, max atom move = 1 2.13518e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7906 | 1.7906 | 1.7906 | 0.0 | 70.04 Neigh | 0.3491 | 0.3491 | 0.3491 | 0.0 | 13.66 Comm | 0.12164 | 0.12164 | 0.12164 | 0.0 | 4.76 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.04 Other | | 0.294 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 156 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011708 -1991.7177 -1991.7177 -5681.6457 1229.014 14.316043 -18288.267 -1991.7177 0 1011800 -1991.7813 -1991.7813 307.95032 569.10135 -166.94196 521.69158 -1991.7813 0 1011900 -1991.7823 -1991.7823 3.8521127 2.9480859 69.750371 -61.142118 -1991.7823 0 1012000 -1991.7823 -1991.7823 -51.948288 -84.815712 -12.872982 -58.156171 -1991.7823 0 1012100 -1991.7823 -1991.7823 3.2829984 -7.1598978 -13.103922 30.112815 -1991.7823 0 1012200 -1991.7823 -1991.7823 -1.745911 -2.5205618 1.2878812 -4.0050524 -1991.7823 0 1012300 -1991.7823 -1991.7823 -0.0033018757 -0.38848208 0.48417586 -0.10559941 -1991.7823 0 1012400 -1991.7823 -1991.7823 0.039448656 -0.048601469 0.12425819 0.042689243 -1991.7823 0 1012500 -1991.7823 -1991.7823 -0.00010525418 0.00015722167 -0.00054793527 7.495106e-05 -1991.7823 0 1012600 -1991.7823 -1991.7823 -7.0620717e-06 -4.1782977e-06 -1.3283803e-06 -1.5679537e-05 -1991.7823 0 1012700 -1991.7823 -1991.7823 -4.9484349e-07 -8.1568484e-07 -2.3049275e-07 -4.3835288e-07 -1991.7823 0 1012800 -1991.7823 -1991.7823 3.1270827e-08 -4.6265765e-08 5.7703887e-08 8.237436e-08 -1991.7823 0 1012859 -1991.7823 -1991.7823 -4.4841846e-08 -7.4409786e-08 -1.4463708e-08 -4.5652044e-08 -1991.7823 0 Loop time of 3.21215 on 1 procs for 1151 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 = -1991.71766569 -1991.78233254 -1991.78233254 Force two-norm initial, final = 13.8526 6.89446e-11 Force max component initial, final = 13.2033 5.36971e-11 Final line search alpha, max atom move = 1 5.36971e-11 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4418 | 2.4418 | 2.4418 | 0.0 | 76.02 Neigh | 0.34374 | 0.34374 | 0.34374 | 0.0 | 10.70 Comm | 0.10759 | 0.10759 | 0.10759 | 0.0 | 3.35 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 0.05 Other | | 0.3172 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 200 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012859 -1992.6834 -1992.6834 -6795.7521 1095.2067 -55.816083 -21426.647 -1992.6834 0 1012900 -1992.769 -1992.769 -541.84323 -360.0642 -1234.5797 -30.885805 -1992.769 0 1013000 -1992.7738 -1992.7738 -106.11719 -183.24088 30.929773 -166.04046 -1992.7738 0 1013100 -1992.774 -1992.774 53.918441 -55.612827 150.53249 66.835656 -1992.774 0 1013200 -1992.774 -1992.774 10.547938 41.340429 -7.4805386 -2.2160763 -1992.774 0 1013300 -1992.774 -1992.774 -0.2258328 -6.5027371 18.580503 -12.755264 -1992.774 0 1013400 -1992.774 -1992.774 -0.27833354 0.41561976 -1.0667093 -0.1839111 -1992.774 0 1013500 -1992.774 -1992.774 -0.29728975 -0.77746996 0.41769375 -0.53209305 -1992.774 0 1013600 -1992.774 -1992.774 0.028260402 0.044838152 -0.016710423 0.056653475 -1992.774 0 1013700 -1992.774 -1992.774 -4.5544547e-05 3.1066949e-05 -0.00011973338 -4.7967206e-05 -1992.774 0 1013800 -1992.774 -1992.774 1.3893239e-07 8.088393e-08 2.452206e-07 9.0692635e-08 -1992.774 0 1013808 -1992.774 -1992.774 1.1812687e-07 4.6932753e-07 -2.774929e-07 1.6254599e-07 -1992.774 0 Loop time of 2.76572 on 1 procs for 949 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 = -1992.68341251 -1992.77403602 -1992.77403602 Force two-norm initial, final = 16.2211 4.37953e-10 Force max component initial, final = 15.463 3.38525e-10 Final line search alpha, max atom move = 1 3.38525e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0143 | 2.0143 | 2.0143 | 0.0 | 72.83 Neigh | 0.35307 | 0.35307 | 0.35307 | 0.0 | 12.77 Comm | 0.11296 | 0.11296 | 0.11296 | 0.0 | 4.08 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.010052 | 0.010052 | 0.010052 | 0.0 | 0.36 Other | | 0.2751 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62565 ave 62565 max 62565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62565 Ave neighs/atom = 539.353 Neighbor list builds = 263 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013808 -1993.8239 -1993.8239 -7855.7456 814.37896 38.205202 -24419.821 -1993.8239 0 1013900 -1993.9429 -1993.9429 -323.80657 -526.75815 -0.29968085 -444.36187 -1993.9429 0 1014000 -1993.9443 -1993.9443 39.18393 166.98148 151.21449 -200.64418 -1993.9443 0 1014100 -1993.9443 -1993.9443 27.110539 -10.247944 29.639256 61.940306 -1993.9443 0 1014200 -1993.9443 -1993.9443 -1.0375242 -4.2067139 4.0194079 -2.9252667 -1993.9443 0 1014300 -1993.9443 -1993.9443 7.281203 -5.6804254 9.5092204 18.014814 -1993.9443 0 1014400 -1993.9443 -1993.9443 -0.76103655 3.1600396 -4.6226413 -0.82050798 -1993.9443 0 1014500 -1993.9443 -1993.9443 0.25378244 0.64350426 0.13160916 -0.013766088 -1993.9443 0 1014600 -1993.9443 -1993.9443 -0.030409359 0.36140102 -0.50847096 0.055841856 -1993.9443 0 1014700 -1993.9443 -1993.9443 0.029182256 0.12317829 -0.026826206 -0.0088053194 -1993.9443 0 1014800 -1993.9443 -1993.9443 0.013006273 0.063660593 0.02722781 -0.051869584 -1993.9443 0 1014900 -1993.9443 -1993.9443 -0.016775427 -0.024132099 -0.022534663 -0.0036595192 -1993.9443 0 1015000 -1993.9443 -1993.9443 8.0595588e-07 -2.5965455e-06 3.9852608e-06 1.0291524e-06 -1993.9443 0 1015089 -1993.9443 -1993.9443 -1.1833903e-07 -2.4622658e-07 -1.7659922e-07 6.7808709e-08 -1993.9443 0 Loop time of 2.65501 on 1 procs for 1281 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 = -1993.82391139 -1993.94431991 -1993.94431991 Force two-norm initial, final = 18.4834 2.26622e-10 Force max component initial, final = 17.6149 1.77507e-10 Final line search alpha, max atom move = 1 1.77507e-10 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0437 | 2.0437 | 2.0437 | 0.0 | 76.97 Neigh | 0.28642 | 0.28642 | 0.28642 | 0.0 | 10.79 Comm | 0.10007 | 0.10007 | 0.10007 | 0.0 | 3.77 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 0.05 Other | | 0.2232 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 244 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015089 -1995.1427 -1995.1427 -8942.1247 360.16536 176.308 -27362.847 -1995.1427 0 1015100 -1995.2638 -1995.2638 -3371.2793 -7481.4297 -2749.6426 117.2344 -1995.2638 0 1015200 -1995.2954 -1995.2954 -157.3855 -363.01343 -516.04994 406.90686 -1995.2954 0 1015300 -1995.2957 -1995.2957 3.1745705 1.7846697 21.960982 -14.221941 -1995.2957 0 1015400 -1995.2957 -1995.2957 -11.218828 -21.046719 -6.8989278 -5.7108363 -1995.2957 0 1015500 -1995.2957 -1995.2957 15.918833 48.063845 18.67597 -18.983317 -1995.2957 0 1015600 -1995.2957 -1995.2957 -2.4076395 -4.0823315 -0.22361852 -2.9169686 -1995.2957 0 1015700 -1995.2957 -1995.2957 -3.7300117 -2.3672139 -7.1859314 -1.6368898 -1995.2957 0 1015800 -1995.2957 -1995.2957 -0.00031597814 0.49494946 -0.06730049 -0.4285969 -1995.2957 0 1015825 -1995.2957 -1995.2957 0.19168681 0.16910389 0.18114159 0.22481494 -1995.2957 0 Loop time of 1.73374 on 1 procs for 736 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 = -1995.14267483 -1995.29574239 -1995.29574239 Force two-norm initial, final = 20.7017 0.000241869 Force max component initial, final = 19.7275 0.000162086 Final line search alpha, max atom move = 1 0.000162086 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.147 | 1.147 | 1.147 | 0.0 | 66.16 Neigh | 0.35811 | 0.35811 | 0.35811 | 0.0 | 20.66 Comm | 0.086746 | 0.086746 | 0.086746 | 0.0 | 5.00 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.05 Other | | 0.1409 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 246 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015825 -1996.6327 -1996.6327 -9830.4107 -386.56798 336.00279 -29440.667 -1996.6327 0 1015900 -1996.8119 -1996.8119 108.61536 -42.084251 140.6428 227.28752 -1996.8119 0 1016000 -1996.8161 -1996.8161 -32.519316 -75.111463 -13.858119 -8.5883662 -1996.8161 0 1016100 -1996.8162 -1996.8162 15.375935 16.726051 14.163705 15.238051 -1996.8162 0 1016200 -1996.8162 -1996.8162 3.1778236 4.374986 1.6007448 3.5577402 -1996.8162 0 1016300 -1996.8162 -1996.8162 0.54839195 0.18202327 0.3650762 1.0980764 -1996.8162 0 1016400 -1996.8162 -1996.8162 0.51197202 0.60016767 0.27807283 0.65767556 -1996.8162 0 1016500 -1996.8162 -1996.8162 0.089833033 -0.077994717 0.10713068 0.24036314 -1996.8162 0 1016546 -1996.8162 -1996.8162 -0.7885654 -1.4670623 -0.91444444 0.015810531 -1996.8162 0 Loop time of 1.79919 on 1 procs for 721 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 = -1996.63271741 -1996.81618162 -1996.81618162 Force two-norm initial, final = 22.3063 0.00124842 Force max component initial, final = 21.2131 0.0010563 Final line search alpha, max atom move = 1 0.0010563 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2445 | 1.2445 | 1.2445 | 0.0 | 69.17 Neigh | 0.32743 | 0.32743 | 0.32743 | 0.0 | 18.20 Comm | 0.071853 | 0.071853 | 0.071853 | 0.0 | 3.99 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.04 Other | | 0.1545 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 206 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016546 -1998.2627 -1998.2627 -10391.177 -1209.9186 817.57146 -30781.184 -1998.2627 0 1016600 -1998.4617 -1998.4617 924.97135 1176.4125 1625.3136 -26.812057 -1998.4617 0 1016700 -1998.4686 -1998.4686 67.517708 61.349299 8.737881 132.46594 -1998.4686 0 1016800 -1998.4686 -1998.4686 -16.430152 -7.7047596 -45.282185 3.6964893 -1998.4686 0 1016900 -1998.4687 -1998.4687 -8.6625938 -21.297321 -7.8872573 3.1967964 -1998.4687 0 1017000 -1998.4687 -1998.4687 -0.41557287 -1.4757339 -1.2587217 1.487737 -1998.4687 0 1017100 -1998.4687 -1998.4687 -0.11892519 0.27535062 0.23803228 -0.87015847 -1998.4687 0 1017200 -1998.4687 -1998.4687 -0.10479843 -0.43206341 -0.4197467 0.53741482 -1998.4687 0 1017300 -1998.4687 -1998.4687 0.012287307 0.11391138 -0.1060544 0.029004942 -1998.4687 0 1017400 -1998.4687 -1998.4687 -0.0007859085 -0.0012987 -0.00022190458 -0.00083712093 -1998.4687 0 1017488 -1998.4687 -1998.4687 -2.4015683e-05 -3.1355706e-05 -2.955114e-05 -1.1140203e-05 -1998.4687 0 Loop time of 2.12205 on 1 procs for 942 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 = -1998.2627461 -1998.46865103 -1998.46865103 Force two-norm initial, final = 23.3692 3.42059e-08 Force max component initial, final = 22.1651 2.25618e-08 Final line search alpha, max atom move = 1 2.25618e-08 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6281 | 1.6281 | 1.6281 | 0.0 | 76.72 Neigh | 0.22858 | 0.22858 | 0.22858 | 0.0 | 10.77 Comm | 0.065165 | 0.065165 | 0.065165 | 0.0 | 3.07 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0077379 | 0.0077379 | 0.0077379 | 0.0 | 0.36 Other | | 0.1923 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 193 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017488 -1999.9645 -1999.9645 -10599.433 -2473.2092 1466.2367 -30791.326 -1999.9645 0 1017500 -2000.1324 -2000.1324 1001.9781 948.16291 915.42135 1142.3499 -2000.1324 0 1017600 -2000.1753 -2000.1753 -213.87268 -569.86215 419.19956 -490.95545 -2000.1753 0 1017700 -2000.1759 -2000.1759 77.962379 176.85305 -0.54344048 57.577523 -2000.1759 0 1017800 -2000.1759 -2000.1759 5.1694722 -3.987413 7.4744095 12.02142 -2000.1759 0 1017900 -2000.1759 -2000.1759 1.5394438 1.7846607 3.9220221 -1.0883515 -2000.1759 0 1018000 -2000.1759 -2000.1759 1.7807312 2.9922655 -1.9252994 4.2752274 -2000.1759 0 1018100 -2000.1759 -2000.1759 0.1636017 -0.18161418 0.46001501 0.21240428 -2000.1759 0 1018200 -2000.1759 -2000.1759 -0.010678421 -0.053525719 -0.053275175 0.074765631 -2000.1759 0 1018300 -2000.1759 -2000.1759 5.4321928e-06 2.4613937e-05 -2.666342e-05 1.8346061e-05 -2000.1759 0 1018400 -2000.1759 -2000.1759 1.7913789e-07 1.2334154e-07 4.3162439e-07 -1.755225e-08 -2000.1759 0 1018500 -2000.1759 -2000.1759 -1.4456224e-08 -4.2133947e-08 -6.1270751e-08 6.0036025e-08 -2000.1759 0 1018540 -2000.1759 -2000.1759 -1.7050368e-07 -1.7977499e-07 -9.1472493e-08 -2.4026355e-07 -2000.1759 0 Loop time of 3.0496 on 1 procs for 1052 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 = -1999.96450538 -2000.17593808 -2000.17593808 Force two-norm initial, final = 23.472 2.27236e-10 Force max component initial, final = 22.1583 1.72917e-10 Final line search alpha, max atom move = 1 1.72917e-10 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.351 | 2.351 | 2.351 | 0.0 | 77.09 Neigh | 0.34355 | 0.34355 | 0.34355 | 0.0 | 11.27 Comm | 0.11878 | 0.11878 | 0.11878 | 0.0 | 3.90 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.04 Other | | 0.2349 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 211 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018540 -2001.6206 -2001.6206 -10105.613 -4009.9852 2446.0957 -28752.95 -2001.6206 0 1018600 -2001.8019 -2001.8019 -362.56424 234.43095 -303.82571 -1018.298 -2001.8019 0 1018700 -2001.8071 -2001.8071 283.77954 328.64513 333.93836 188.75512 -2001.8071 0 1018800 -2001.8071 -2001.8071 56.61467 15.126953 123.40158 31.315482 -2001.8071 0 1018900 -2001.8071 -2001.8071 -12.988325 -32.819519 -4.9545842 -1.1908709 -2001.8071 0 1019000 -2001.8071 -2001.8071 9.8773947 -2.8359759 26.344997 6.1231631 -2001.8071 0 1019100 -2001.8072 -2001.8072 -1.1410793 -0.27051938 -2.4264076 -0.72631096 -2001.8072 0 1019200 -2001.8072 -2001.8072 -0.027051614 -0.059569441 0.0011103796 -0.022695781 -2001.8072 0 1019300 -2001.8072 -2001.8072 0.00057004871 0.00048712961 0.00054400984 0.00067900669 -2001.8072 0 1019400 -2001.8072 -2001.8072 -4.9610072e-08 -7.2047834e-08 -3.3897928e-08 -4.2884455e-08 -2001.8072 0 1019474 -2001.8072 -2001.8072 -2.5058477e-08 1.825864e-08 -1.9210158e-08 -7.4223911e-08 -2001.8072 0 Loop time of 2.29921 on 1 procs for 934 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 = -2001.62056405 -2001.80715197 -2001.80715197 Force two-norm initial, final = 22.1202 8.03457e-11 Force max component initial, final = 20.6784 5.33863e-11 Final line search alpha, max atom move = 1 5.33863e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5887 | 1.5887 | 1.5887 | 0.0 | 69.10 Neigh | 0.40427 | 0.40427 | 0.40427 | 0.0 | 17.58 Comm | 0.077675 | 0.077675 | 0.077675 | 0.0 | 3.38 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.05 Other | | 0.2272 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 274 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019474 -2003.0494 -2003.0494 -8752.791 -5721.8103 3724.2911 -24260.854 -2003.0494 0 1019500 -2003.1679 -2003.1679 3891.5945 11055.741 -903.43957 1522.4819 -2003.1679 0 1019600 -2003.1801 -2003.1801 28.305324 -15.071305 -138.92474 238.91201 -2003.1801 0 1019700 -2003.1803 -2003.1803 -14.384272 -1.5222189 34.991248 -76.621847 -2003.1803 0 1019800 -2003.1803 -2003.1803 -40.888701 -15.748346 -46.798886 -60.11887 -2003.1803 0 1019900 -2003.1804 -2003.1804 -1.6289442 -1.0623743 0.18240693 -4.0068654 -2003.1804 0 1020000 -2003.1804 -2003.1804 -0.94558222 -1.5383351 -0.78110031 -0.51731125 -2003.1804 0 1020100 -2003.1804 -2003.1804 -0.0022458537 -0.19057639 0.2188272 -0.034988374 -2003.1804 0 1020200 -2003.1804 -2003.1804 -0.62153903 -0.62557516 -0.83471442 -0.40432752 -2003.1804 0 1020300 -2003.1804 -2003.1804 0.0016154403 -0.010414941 -0.011244836 0.026506098 -2003.1804 0 1020400 -2003.1804 -2003.1804 3.4593608e-06 1.0407278e-05 1.0433937e-05 -1.0463133e-05 -2003.1804 0 1020500 -2003.1804 -2003.1804 -6.4681127e-07 2.9693217e-06 -3.8326757e-06 -1.0770798e-06 -2003.1804 0 1020597 -2003.1804 -2003.1804 1.925971e-07 1.403818e-07 1.5612849e-07 2.8128101e-07 -2003.1804 0 Loop time of 2.52039 on 1 procs for 1123 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 = -2003.04942267 -2003.18035023 -2003.18035023 Force two-norm initial, final = 19.0872 2.74425e-10 Force max component initial, final = 17.4379 2.022e-10 Final line search alpha, max atom move = 1 2.022e-10 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9669 | 1.9669 | 1.9669 | 0.0 | 78.04 Neigh | 0.23621 | 0.23621 | 0.23621 | 0.0 | 9.37 Comm | 0.088516 | 0.088516 | 0.088516 | 0.0 | 3.51 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 0.05 Other | | 0.2272 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 211 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020597 -2004.0497 -2004.0497 -6230.4937 -7558.3688 5391.4631 -16524.575 -2004.0497 0 1020600 -2004.0593 -2004.0593 2319.2718 11826.468 -14319.66 9451.008 -2004.0593 0 1020700 -2004.1098 -2004.1098 -218.61867 -860.90171 393.81514 -188.76945 -2004.1098 0 1020800 -2004.1101 -2004.1101 -38.70782 11.632491 -103.48888 -24.267072 -2004.1101 0 1020900 -2004.1101 -2004.1101 -2.1729011 -19.130946 19.714919 -7.1026755 -2004.1101 0 1021000 -2004.1101 -2004.1101 -0.05272375 0.43993121 0.73487736 -1.3329798 -2004.1101 0 1021100 -2004.1101 -2004.1101 0.30151094 0.11084545 0.55115732 0.24253005 -2004.1101 0 1021200 -2004.1101 -2004.1101 0.30567407 0.36640609 0.35813243 0.19248368 -2004.1101 0 1021300 -2004.1101 -2004.1101 -0.11039144 0.096383942 -0.11913371 -0.30842454 -2004.1101 0 1021400 -2004.1101 -2004.1101 0.0020203466 0.0005592078 0.003515517 0.001986315 -2004.1101 0 1021500 -2004.1101 -2004.1101 5.8218334e-05 8.7617887e-05 2.0477955e-05 6.6559159e-05 -2004.1101 0 1021553 -2004.1101 -2004.1101 -1.5991771e-06 1.566566e-05 -1.7331959e-05 -3.1312319e-06 -2004.1101 0 Loop time of 2.14458 on 1 procs for 956 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 = -2004.04972748 -2004.11014538 -2004.11014538 Force two-norm initial, final = 14.236 1.91639e-08 Force max component initial, final = 11.8719 1.24454e-08 Final line search alpha, max atom move = 1 1.24454e-08 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6041 | 1.6041 | 1.6041 | 0.0 | 74.80 Neigh | 0.25935 | 0.25935 | 0.25935 | 0.0 | 12.09 Comm | 0.086545 | 0.086545 | 0.086545 | 0.0 | 4.04 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.05 Other | | 0.1932 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 172 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021553 -2004.4808 -2004.4808 -2527.891 -7824.9302 7034.3054 -6793.0483 -2004.4808 0 1021600 -2004.4917 -2004.4917 -96.614459 -109.50479 774.50203 -954.84062 -2004.4917 0 1021700 -2004.4921 -2004.4921 4.8995832 3.4735349 6.2965717 4.9286429 -2004.4921 0 1021800 -2004.4921 -2004.4921 -1.3769215 0.24262313 10.732222 -15.10561 -2004.4921 0 1021900 -2004.4921 -2004.4921 -0.37553488 2.6617139 -4.6490231 0.86070452 -2004.4921 0 1022000 -2004.4921 -2004.4921 0.12634892 0.21587734 0.13900009 0.024169347 -2004.4921 0 1022100 -2004.4921 -2004.4921 0.076502266 0.15099497 0.023267228 0.055244606 -2004.4921 0 1022200 -2004.4921 -2004.4921 0.06790739 -0.0058072308 0.14266245 0.066866951 -2004.4921 0 1022300 -2004.4921 -2004.4921 0.022636323 0.099488816 -0.033275532 0.0016956832 -2004.4921 0 1022400 -2004.4921 -2004.4921 -5.6295259e-06 1.4554788e-05 -2.1126612e-05 -1.0316754e-05 -2004.4921 0 1022500 -2004.4921 -2004.4921 3.3702003e-07 4.4646978e-07 1.8843306e-07 3.7615725e-07 -2004.4921 0 1022541 -2004.4921 -2004.4921 2.187469e-09 -5.4244737e-07 1.8994488e-06 -1.350439e-06 -2004.4921 0 Loop time of 2.28755 on 1 procs for 988 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 = -2004.48076599 -2004.49207646 -2004.49207646 Force two-norm initial, final = 9.16274 1.75802e-09 Force max component initial, final = 5.62006 1.3637e-09 Final line search alpha, max atom move = 1 1.3637e-09 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.771 | 1.771 | 1.771 | 0.0 | 77.42 Neigh | 0.18227 | 0.18227 | 0.18227 | 0.0 | 7.97 Comm | 0.087535 | 0.087535 | 0.087535 | 0.0 | 3.83 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.05 Other | | 0.2453 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 132 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022541 -2004.3641 -2004.3641 874.8363 -7792.166 8094.9106 2321.7642 -2004.3641 0 1022600 -2004.3667 -2004.3667 -3.4195028 45.392854 -16.166131 -39.485231 -2004.3667 0 1022700 -2004.3667 -2004.3667 -4.1589851 -3.5974225 -3.1501346 -5.7293983 -2004.3667 0 1022800 -2004.3667 -2004.3667 1.6929109 0.35726323 3.5625439 1.1589256 -2004.3667 0 1022900 -2004.3667 -2004.3667 -0.75573086 -3.0166732 6.5280149 -5.7785342 -2004.3667 0 1023000 -2004.3667 -2004.3667 0.13845608 0.12231198 -0.0048120982 0.29786836 -2004.3667 0 1023100 -2004.3667 -2004.3667 0.24806012 0.17094616 -0.071266319 0.64450052 -2004.3667 0 1023200 -2004.3667 -2004.3667 -0.28384562 -0.14993908 -0.062496627 -0.63910114 -2004.3667 0 1023300 -2004.3667 -2004.3667 0.027890294 0.0011855539 0.023472053 0.059013274 -2004.3667 0 1023400 -2004.3667 -2004.3667 3.9131807e-05 1.3405226e-05 6.2000393e-05 4.1989801e-05 -2004.3667 0 1023460 -2004.3667 -2004.3667 -1.4342113e-08 -1.9230389e-06 7.2517751e-07 1.154835e-06 -2004.3667 0 Loop time of 2.12175 on 1 procs for 919 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 = -2004.36409182 -2004.36674516 -2004.36674516 Force two-norm initial, final = 8.26115 1.74531e-09 Force max component initial, final = 5.8133 1.38145e-09 Final line search alpha, max atom move = 1 1.38145e-09 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6991 | 1.6991 | 1.6991 | 0.0 | 80.08 Neigh | 0.098534 | 0.098534 | 0.098534 | 0.0 | 4.64 Comm | 0.091038 | 0.091038 | 0.091038 | 0.0 | 4.29 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.04 Other | | 0.232 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023460 -2003.8692 -2003.8692 3435.1936 -7048.3077 8345.1606 9008.7279 -2003.8692 0 1023500 -2003.886 -2003.886 -147.73654 1069.7893 -1287.9626 -225.0364 -2003.886 0 1023600 -2003.8867 -2003.8867 197.70379 202.32825 145.88632 244.8968 -2003.8867 0 1023700 -2003.8867 -2003.8867 -0.26880481 1.7131719 9.7578419 -12.277428 -2003.8867 0 1023800 -2003.8867 -2003.8867 -0.59485193 -2.8621568 -5.1166409 6.1942419 -2003.8867 0 1023900 -2003.8867 -2003.8867 0.043664888 -0.32115864 -0.14150767 0.59366097 -2003.8867 0 1024000 -2003.8867 -2003.8867 -0.30151018 -0.32669356 -0.22128536 -0.35655163 -2003.8867 0 1024100 -2003.8867 -2003.8867 -0.078157657 -0.025803096 -0.094444141 -0.11422573 -2003.8867 0 1024200 -2003.8867 -2003.8867 0.007549239 0.010365929 0.019040791 -0.0067590027 -2003.8867 0 1024300 -2003.8867 -2003.8867 -0.00027043547 0.0004284401 -0.0013119743 7.2227752e-05 -2003.8867 0 1024381 -2003.8867 -2003.8867 -0.00014266043 -0.00023852155 -7.5443991e-05 -0.00011401574 -2003.8867 0 Loop time of 1.6884 on 1 procs for 921 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 = -2003.86923196 -2003.88670161 -2003.88670161 Force two-norm initial, final = 10.4297 1.98873e-07 Force max component initial, final = 6.46979 1.71369e-07 Final line search alpha, max atom move = 1 1.71369e-07 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2809 | 1.2809 | 1.2809 | 0.0 | 75.86 Neigh | 0.19066 | 0.19066 | 0.19066 | 0.0 | 11.29 Comm | 0.05772 | 0.05772 | 0.05772 | 0.0 | 3.42 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.06 Other | | 0.1579 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 134 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024381 -2003.2014 -2003.2014 4944.0089 -5745.6682 7877.8695 12699.825 -2003.2014 0 1024400 -2003.2282 -2003.2282 -1425.7818 -1070.9028 -2181.1963 -1025.2463 -2003.2282 0 1024500 -2003.233 -2003.233 185.72192 210.70514 129.75315 216.70746 -2003.233 0 1024600 -2003.2331 -2003.2331 -5.8641669 -20.626171 14.316999 -11.283328 -2003.2331 0 1024700 -2003.2331 -2003.2331 -4.1557946 -4.6379367 -3.9525624 -3.8768847 -2003.2331 0 1024800 -2003.2331 -2003.2331 0.84721737 1.574989 1.5607993 -0.59413615 -2003.2331 0 1024900 -2003.2331 -2003.2331 -0.1386482 0.14535222 -0.086393076 -0.47490374 -2003.2331 0 1025000 -2003.2331 -2003.2331 -0.0065912969 -0.067346839 0.027495735 0.020077213 -2003.2331 0 1025100 -2003.2331 -2003.2331 9.2333652e-06 0.001061267 -0.00073040886 -0.000303158 -2003.2331 0 1025200 -2003.2331 -2003.2331 -2.0308835e-08 -1.018346e-07 -5.6659558e-08 9.7567656e-08 -2003.2331 0 1025213 -2003.2331 -2003.2331 -7.1555436e-09 -1.620774e-08 -3.4038352e-09 -1.8550555e-09 -2003.2331 0 Loop time of 2.18324 on 1 procs for 832 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 = -2003.20139094 -2003.23307893 -2003.23307893 Force two-norm initial, final = 11.9395 6.1336e-11 Force max component initial, final = 9.12197 1.53896e-11 Final line search alpha, max atom move = 1 1.53896e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5482 | 1.5482 | 1.5482 | 0.0 | 70.91 Neigh | 0.32735 | 0.32735 | 0.32735 | 0.0 | 14.99 Comm | 0.087253 | 0.087253 | 0.087253 | 0.0 | 4.00 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.04 Other | | 0.2193 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 172 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025213 -2002.5186 -2002.5186 5333.8933 -4687.2671 6949.1781 13739.769 -2002.5186 0 1025300 -2002.5529 -2002.5529 320.59577 810.95151 -42.034329 192.87013 -2002.5529 0 1025400 -2002.5533 -2002.5533 -165.37384 -287.95229 -254.26497 46.095725 -2002.5533 0 1025500 -2002.5533 -2002.5533 10.483838 12.752896 8.4231803 10.275437 -2002.5533 0 1025600 -2002.5533 -2002.5533 -6.3274483 -2.5331275 -6.367285 -10.081932 -2002.5533 0 1025700 -2002.5533 -2002.5533 3.3080395 1.7287496 5.3484734 2.8468956 -2002.5533 0 1025800 -2002.5533 -2002.5533 -1.1215174 -0.6195866 -0.94864803 -1.7963176 -2002.5533 0 1025900 -2002.5533 -2002.5533 -0.19520138 -0.28842872 0.00034181594 -0.29751724 -2002.5533 0 1026000 -2002.5533 -2002.5533 -0.23569242 -0.4470008 -0.073612982 -0.18646347 -2002.5533 0 1026100 -2002.5533 -2002.5533 -0.079259607 -0.26952225 0.17924281 -0.14749938 -2002.5533 0 1026137 -2002.5533 -2002.5533 0.14418699 0.19652129 0.35026458 -0.11422489 -2002.5533 0 Loop time of 2.175 on 1 procs for 924 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.51856438 -2002.55326804 -2002.55326804 Force two-norm initial, final = 12.0433 0.000309113 Force max component initial, final = 9.87109 0.000251675 Final line search alpha, max atom move = 1 0.000251675 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5006 | 1.5006 | 1.5006 | 0.0 | 68.99 Neigh | 0.39079 | 0.39079 | 0.39079 | 0.0 | 17.97 Comm | 0.12959 | 0.12959 | 0.12959 | 0.0 | 5.96 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.04 Other | | 0.1528 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 194 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 : 1026137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026137 -2001.9147 -2001.9147 4575.8211 -3740.3317 5488.9093 11978.886 -2001.9147 0 1026200 -2001.9416 -2001.9416 -2.383353 21.276373 41.755851 -70.182282 -2001.9416 0 1026300 -2001.9422 -2001.9422 2.2159043 17.809495 12.412379 -23.574161 -2001.9422 0 1026400 -2001.9422 -2001.9422 1.3609431 0.31572434 4.0389671 -0.27186212 -2001.9422 0 1026500 -2001.9422 -2001.9422 -1.6348004 -3.4931134 -1.2795893 -0.13169847 -2001.9422 0 1026600 -2001.9422 -2001.9422 0.11598589 -0.063544029 0.42267693 -0.01117523 -2001.9422 0 1026700 -2001.9422 -2001.9422 -0.04257343 -0.2190069 0.018341843 0.072944769 -2001.9422 0 1026800 -2001.9422 -2001.9422 -0.0011823886 -0.0024760379 -0.0030235359 0.001952408 -2001.9422 0 1026900 -2001.9422 -2001.9422 1.3401821e-06 3.1589951e-06 -3.0292331e-06 3.8907843e-06 -2001.9422 0 1026946 -2001.9422 -2001.9422 -6.0257463e-08 -5.4435996e-07 2.909383e-07 7.2649271e-08 -2001.9422 0 Loop time of 1.4708 on 1 procs for 809 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 = -2001.91469625 -2001.94224069 -2001.94224069 Force two-norm initial, final = 10.2938 4.69739e-10 Force max component initial, final = 8.60804 3.913e-10 Final line search alpha, max atom move = 1 3.913e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0906 | 1.0906 | 1.0906 | 0.0 | 74.15 Neigh | 0.20299 | 0.20299 | 0.20299 | 0.0 | 13.80 Comm | 0.052042 | 0.052042 | 0.052042 | 0.0 | 3.54 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.06 Other | | 0.1242 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 148 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026946 -2001.4392 -2001.4392 3648.6136 -2671.4702 4071.9272 9545.3839 -2001.4392 0 1027000 -2001.4561 -2001.4561 -336.56913 -36.39472 -1225.699 252.38637 -2001.4561 0 1027100 -2001.4566 -2001.4566 -69.912832 -198.96151 49.204143 -59.981125 -2001.4566 0 1027200 -2001.4566 -2001.4566 6.0300357 0.69302995 8.0812599 9.3158173 -2001.4566 0 1027300 -2001.4566 -2001.4566 1.6723987 13.377806 11.845426 -20.206035 -2001.4566 0 1027400 -2001.4566 -2001.4566 -0.68071722 -0.32760409 -0.52160515 -1.1929424 -2001.4566 0 1027500 -2001.4566 -2001.4566 -0.13920426 -0.32919173 0.092212308 -0.18063335 -2001.4566 0 1027600 -2001.4566 -2001.4566 -0.14049368 -0.061284143 -0.089662902 -0.270534 -2001.4566 0 1027700 -2001.4566 -2001.4566 -0.0046745458 -0.016076061 -0.0022311459 0.0042835699 -2001.4566 0 1027800 -2001.4566 -2001.4566 -0.00017357045 -0.00030031759 -9.7692025e-05 -0.00012270173 -2001.4566 0 1027900 -2001.4566 -2001.4566 -1.9891799e-07 -8.8984671e-08 -4.2348856e-08 -4.6542045e-07 -2001.4566 0 Loop time of 1.82685 on 1 procs for 954 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 = -2001.43916054 -2001.45657495 -2001.45657495 Force two-norm initial, final = 8.06249 5.67295e-10 Force max component initial, final = 6.86076 3.34512e-10 Final line search alpha, max atom move = 1 3.34512e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4121 | 1.4121 | 1.4121 | 0.0 | 77.30 Neigh | 0.16375 | 0.16375 | 0.16375 | 0.0 | 8.96 Comm | 0.059679 | 0.059679 | 0.059679 | 0.0 | 3.27 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.05 Other | | 0.1901 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 146 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027900 -2001.1203 -2001.1203 2459.8665 -1634.137 2582.9562 6430.7804 -2001.1203 0 1028000 -2001.1282 -2001.1282 -279.46443 -359.53385 -336.3787 -142.48074 -2001.1282 0 1028100 -2001.1283 -2001.1283 5.6057428 -2.1459738 10.457149 8.5060534 -2001.1283 0 1028200 -2001.1283 -2001.1283 3.0232408 2.5191909 3.8142625 2.7362689 -2001.1283 0 1028300 -2001.1283 -2001.1283 -0.031665262 0.2433405 -0.2271285 -0.11120779 -2001.1283 0 1028400 -2001.1283 -2001.1283 -0.08696831 -0.1344446 -0.062649246 -0.06381108 -2001.1283 0 1028500 -2001.1283 -2001.1283 -0.00028291636 0.00027391295 -0.00062877086 -0.00049389116 -2001.1283 0 1028600 -2001.1283 -2001.1283 -6.5902871e-05 -4.2777022e-05 -0.00041204487 0.00025711328 -2001.1283 0 1028700 -2001.1283 -2001.1283 2.4941118e-06 4.2942778e-06 1.5810427e-06 1.6070148e-06 -2001.1283 0 1028781 -2001.1283 -2001.1283 -1.4431378e-07 -2.5618584e-07 -1.7779326e-07 1.0377444e-09 -2001.1283 0 Loop time of 1.61028 on 1 procs for 881 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 = -2001.12030289 -2001.12829776 -2001.12829776 Force two-norm initial, final = 5.36375 2.49287e-10 Force max component initial, final = 4.62291 1.84193e-10 Final line search alpha, max atom move = 1 1.84193e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2679 | 1.2679 | 1.2679 | 0.0 | 78.74 Neigh | 0.13647 | 0.13647 | 0.13647 | 0.0 | 8.47 Comm | 0.054158 | 0.054158 | 0.054158 | 0.0 | 3.36 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.06 Other | | 0.1506 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028781 -2000.9713 -2000.9713 1097.9289 -867.32886 1165.5395 2995.5761 -2000.9713 0 1028800 -2000.9729 -2000.9729 12.337442 -22.708265 162.19089 -102.4703 -2000.9729 0 1028900 -2000.9731 -2000.9731 8.3898355 22.22765 -5.82477 8.766626 -2000.9731 0 1029000 -2000.9731 -2000.9731 3.0499104 -0.20076389 -3.221005 12.5715 -2000.9731 0 1029100 -2000.9731 -2000.9731 0.030341561 -0.077255799 0.21080355 -0.04252307 -2000.9731 0 1029200 -2000.9731 -2000.9731 0.0032205948 0.0058757895 0.0043675739 -0.000581579 -2000.9731 0 1029300 -2000.9731 -2000.9731 9.5410292e-06 0.00011908472 6.9471058e-06 -9.7408743e-05 -2000.9731 0 1029358 -2000.9731 -2000.9731 8.3214534e-07 1.2039543e-06 2.6899229e-07 1.0234895e-06 -2000.9731 0 Loop time of 0.992676 on 1 procs for 577 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.97127514 -2000.97306975 -2000.97306975 Force two-norm initial, final = 2.51063 1.20319e-09 Force max component initial, final = 2.15369 8.65653e-10 Final line search alpha, max atom move = 1 8.65653e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74293 | 0.74293 | 0.74293 | 0.0 | 74.84 Neigh | 0.11949 | 0.11949 | 0.11949 | 0.0 | 12.04 Comm | 0.038297 | 0.038297 | 0.038297 | 0.0 | 3.86 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.06 Other | | 0.0912 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 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 : 1029358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029358 -2000.9967 -2000.9967 -195.87418 14.768506 -172.52404 -429.867 -2000.9967 0 1029400 -2000.9968 -2000.9968 3.762176 -2.9273998 -3.890549 18.104477 -2000.9968 0 1029500 -2000.9968 -2000.9968 0.4139501 1.3096544 1.2619437 -1.3297478 -2000.9968 0 1029600 -2000.9968 -2000.9968 -0.093754005 -0.066183373 -0.15250919 -0.062569455 -2000.9968 0 1029673 -2000.9968 -2000.9968 -0.018660072 -0.019481667 -0.025265382 -0.011233167 -2000.9968 0 Loop time of 0.661165 on 1 procs for 315 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 = -2000.99674856 -2000.99678052 -2000.99678052 Force two-norm initial, final = 0.34675 2.43928e-05 Force max component initial, final = 0.309072 1.81655e-05 Final line search alpha, max atom move = 1 1.81655e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52543 | 0.52543 | 0.52543 | 0.0 | 79.47 Neigh | 0.033188 | 0.033188 | 0.033188 | 0.0 | 5.02 Comm | 0.01889 | 0.01889 | 0.01889 | 0.0 | 2.86 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.05 Other | | 0.08318 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029673 -2001.1949 -2001.1949 -1406.1657 964.23182 -1450.8162 -3731.9127 -2001.1949 0 1029700 -2001.1974 -2001.1974 -158.8547 -41.104733 -9.6973854 -425.76199 -2001.1974 0 1029800 -2001.1976 -2001.1976 9.8657828 14.719643 4.6795895 10.198115 -2001.1976 0 1029900 -2001.1976 -2001.1976 -3.0529299 -2.2930161 8.3604948 -15.226268 -2001.1976 0 1030000 -2001.1976 -2001.1976 0.068664069 -0.35205589 0.012747158 0.54530094 -2001.1976 0 1030100 -2001.1976 -2001.1976 -0.14181244 -0.14903212 -0.096536791 -0.1798684 -2001.1976 0 1030200 -2001.1976 -2001.1976 -0.094986735 0.14911666 -0.52725781 0.093180937 -2001.1976 0 1030300 -2001.1976 -2001.1976 -0.0099376338 -0.029620669 0.0028367418 -0.0030289739 -2001.1976 0 1030400 -2001.1976 -2001.1976 -0.0039997729 0.0032197051 -0.039386102 0.024167078 -2001.1976 0 1030466 -2001.1976 -2001.1976 9.2920663e-05 0.00086406426 -0.0013403011 0.00075499878 -2001.1976 0 Loop time of 1.88439 on 1 procs for 793 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 = -2001.19485489 -2001.1976473 -2001.1976473 Force two-norm initial, final = 3.10176 1.29518e-06 Force max component initial, final = 2.6832 9.63604e-07 Final line search alpha, max atom move = 1 9.63604e-07 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5164 | 1.5164 | 1.5164 | 0.0 | 80.47 Neigh | 0.12076 | 0.12076 | 0.12076 | 0.0 | 6.41 Comm | 0.085921 | 0.085921 | 0.085921 | 0.0 | 4.56 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.05 Other | | 0.1603 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 120 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030466 -2001.5602 -2001.5602 -2665.5359 1799.2616 -2794.2237 -7001.6456 -2001.5602 0 1030500 -2001.5692 -2001.5692 -94.550883 -106.69165 205.66572 -382.62673 -2001.5692 0 1030600 -2001.5698 -2001.5698 -66.706048 192.74383 -214.88413 -177.97785 -2001.5698 0 1030700 -2001.5699 -2001.5699 2.8592943 2.6453493 4.7378602 1.1946734 -2001.5699 0 1030800 -2001.5699 -2001.5699 -0.5809437 -1.0174961 -0.17757481 -0.54776016 -2001.5699 0 1030900 -2001.5699 -2001.5699 -0.47832554 -0.44654525 -1.3044663 0.31603492 -2001.5699 0 1031000 -2001.5699 -2001.5699 -0.2371565 -0.63368184 0.54182238 -0.61961005 -2001.5699 0 1031032 -2001.5699 -2001.5699 -0.29416318 -0.53052457 0.3495563 -0.70152128 -2001.5699 0 Loop time of 1.11553 on 1 procs for 566 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 = -2001.56016001 -2001.56985677 -2001.56985677 Force two-norm initial, final = 5.82522 0.000768138 Force max component initial, final = 5.03375 0.000504361 Final line search alpha, max atom move = 1 0.000504361 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83713 | 0.83713 | 0.83713 | 0.0 | 75.04 Neigh | 0.13269 | 0.13269 | 0.13269 | 0.0 | 11.89 Comm | 0.040927 | 0.040927 | 0.040927 | 0.0 | 3.67 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.06 Other | | 0.104 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62597 ave 62597 max 62597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62597 Ave neighs/atom = 539.629 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031032 -2002.0758 -2002.0758 -3536.925 2820.7358 -3982.534 -9448.9769 -2002.0758 0 1031100 -2002.094 -2002.094 -32.951197 41.342621 42.354034 -182.55024 -2002.094 0 1031200 -2002.0945 -2002.0945 13.893337 5.910248 22.937747 12.832016 -2002.0945 0 1031300 -2002.0945 -2002.0945 4.7859459 4.1452058 4.9220548 5.2905771 -2002.0945 0 1031400 -2002.0945 -2002.0945 0.36296276 6.711534 2.1559477 -7.7785934 -2002.0945 0 1031500 -2002.0945 -2002.0945 0.28425924 0.22818647 0.4550669 0.16952434 -2002.0945 0 1031600 -2002.0945 -2002.0945 0.06167631 0.11980764 0.16187543 -0.096654139 -2002.0945 0 1031700 -2002.0945 -2002.0945 0.033450208 0.079835065 0.04262744 -0.022111881 -2002.0945 0 1031800 -2002.0945 -2002.0945 -0.0021483391 -0.0021657258 -0.0023055821 -0.0019737094 -2002.0945 0 1031900 -2002.0945 -2002.0945 -1.4227564e-06 1.866468e-05 -3.3935576e-07 -2.2593593e-05 -2002.0945 0 1031942 -2002.0945 -2002.0945 -2.1739516e-07 -7.9736558e-07 3.2854822e-07 -1.8336812e-07 -2002.0945 0 Loop time of 2.72764 on 1 procs for 910 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.07575025 -2002.09448122 -2002.09448122 Force two-norm initial, final = 8.00195 1.30168e-09 Force max component initial, final = 6.79234 5.73038e-10 Final line search alpha, max atom move = 1 5.73038e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1328 | 2.1328 | 2.1328 | 0.0 | 78.19 Neigh | 0.18068 | 0.18068 | 0.18068 | 0.0 | 6.62 Comm | 0.095926 | 0.095926 | 0.095926 | 0.0 | 3.52 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.04 Other | | 0.317 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62645 ave 62645 max 62645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62645 Ave neighs/atom = 540.043 Neighbor list builds = 116 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 : 1031942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031942 -2002.7061 -2002.7061 -4309.4411 3660.4903 -5195.6043 -11393.209 -2002.7061 0 1032000 -2002.7331 -2002.7331 131.24177 214.81065 15.690535 163.22412 -2002.7331 0 1032100 -2002.7338 -2002.7338 -62.440271 -45.261691 -27.403037 -114.65609 -2002.7338 0 1032200 -2002.7338 -2002.7338 -8.7187228 -6.4739161 -35.921646 16.239394 -2002.7338 0 1032300 -2002.7338 -2002.7338 4.8698523 0.80741626 4.4037994 9.3983413 -2002.7338 0 1032400 -2002.7338 -2002.7338 1.7050346 4.0661569 -0.58445608 1.6334029 -2002.7338 0 1032500 -2002.7338 -2002.7338 0.43243459 -0.8081318 1.6023752 0.50306038 -2002.7338 0 1032600 -2002.7338 -2002.7338 -0.40629418 -0.7658301 -0.30717477 -0.14587769 -2002.7338 0 1032700 -2002.7338 -2002.7338 -0.01520835 -0.024750147 0.010060204 -0.030935107 -2002.7338 0 1032800 -2002.7338 -2002.7338 -2.0658179e-05 9.6261603e-05 5.0216005e-05 -0.00020845214 -2002.7338 0 1032828 -2002.7338 -2002.7338 6.5067868e-05 -0.00015614066 0.00019518292 0.00015616134 -2002.7338 0 Loop time of 2.97745 on 1 procs for 886 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 = -2002.70607101 -2002.73381812 -2002.73381812 Force two-norm initial, final = 9.80336 3.74947e-07 Force max component initial, final = 8.18851 1.40262e-07 Final line search alpha, max atom move = 1 1.40262e-07 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2061 | 2.2061 | 2.2061 | 0.0 | 74.10 Neigh | 0.32247 | 0.32247 | 0.32247 | 0.0 | 10.83 Comm | 0.13106 | 0.13106 | 0.13106 | 0.0 | 4.40 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.03 Other | | 0.3166 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62645 ave 62645 max 62645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62645 Ave neighs/atom = 540.043 Neighbor list builds = 162 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032828 -2003.391 -2003.391 -4775.4729 4585.0609 -6332.8703 -12578.609 -2003.391 0 1032900 -2003.4231 -2003.4231 -473.07351 312.02913 -841.23625 -890.01341 -2003.4231 0 1033000 -2003.4237 -2003.4237 10.774504 55.038741 1.6969232 -24.412151 -2003.4237 0 1033100 -2003.4238 -2003.4238 -3.5345126 -5.6287414 -0.13063331 -4.8441631 -2003.4238 0 1033200 -2003.4238 -2003.4238 -2.0469948 -1.3805975 -0.36593153 -4.3944553 -2003.4238 0 1033300 -2003.4238 -2003.4238 -1.3406597 1.0954056 -2.3278059 -2.7895789 -2003.4238 0 1033400 -2003.4238 -2003.4238 -0.049843969 0.045978044 -0.10058331 -0.094926641 -2003.4238 0 1033500 -2003.4238 -2003.4238 0.021928974 0.0074173301 0.051176246 0.0071933467 -2003.4238 0 1033600 -2003.4238 -2003.4238 -0.0013696242 -0.002585992 4.9588682e-05 -0.0015724694 -2003.4238 0 1033700 -2003.4238 -2003.4238 -1.3742822e-07 -3.0791675e-07 4.0633365e-08 -1.4500128e-07 -2003.4238 0 1033708 -2003.4238 -2003.4238 -1.6802189e-08 -7.8174344e-08 2.5705558e-08 2.062218e-09 -2003.4238 0 Loop time of 3.12797 on 1 procs for 880 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 = -2003.39097197 -2003.42375836 -2003.42375836 Force two-norm initial, final = 11.0782 8.75351e-11 Force max component initial, final = 9.03857 5.61514e-11 Final line search alpha, max atom move = 1 5.61514e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3492 | 2.3492 | 2.3492 | 0.0 | 75.10 Neigh | 0.37127 | 0.37127 | 0.37127 | 0.0 | 11.87 Comm | 0.12963 | 0.12963 | 0.12963 | 0.0 | 4.14 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.03 Other | | 0.2767 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62677 ave 62677 max 62677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62677 Ave neighs/atom = 540.319 Neighbor list builds = 174 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033708 -2004.0287 -2004.0287 -4236.3934 5674.7207 -7294.3084 -11089.593 -2004.0287 0 1033800 -2004.0559 -2004.0559 -65.433078 475.35501 -926.84846 255.19422 -2004.0559 0 1033900 -2004.0562 -2004.0562 -15.608642 -9.3581044 -18.747194 -18.720628 -2004.0562 0 1034000 -2004.0562 -2004.0562 -4.5324086 -17.856529 7.8659517 -3.6066484 -2004.0562 0 1034100 -2004.0562 -2004.0562 24.591675 22.880547 21.09577 29.798708 -2004.0562 0 1034200 -2004.0562 -2004.0562 2.6929193 2.751363 3.1534073 2.1739877 -2004.0562 0 1034300 -2004.0562 -2004.0562 0.00665111 0.035749965 0.011199774 -0.026996408 -2004.0562 0 1034385 -2004.0562 -2004.0562 -0.11907442 -0.053059774 -0.18197722 -0.12218625 -2004.0562 0 Loop time of 1.73943 on 1 procs for 677 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 = -2004.02870477 -2004.05617789 -2004.05617789 Force two-norm initial, final = 10.7479 0.000163853 Force max component initial, final = 7.96679 0.000130728 Final line search alpha, max atom move = 1 0.000130728 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1979 | 1.1979 | 1.1979 | 0.0 | 68.87 Neigh | 0.32878 | 0.32878 | 0.32878 | 0.0 | 18.90 Comm | 0.06421 | 0.06421 | 0.06421 | 0.0 | 3.69 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.04 Other | | 0.1476 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62709 ave 62709 max 62709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62709 Ave neighs/atom = 540.595 Neighbor list builds = 182 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034385 -2004.4619 -2004.4619 -2785.8044 6888.0915 -7863.2476 -7382.2572 -2004.4619 0 1034400 -2004.4733 -2004.4733 -1037.6568 -1264.4396 -681.11378 -1167.417 -2004.4733 0 1034500 -2004.4749 -2004.4749 119.23508 108.36609 235.56693 13.772227 -2004.4749 0 1034600 -2004.475 -2004.475 3.4851734 -12.197701 16.242533 6.4106884 -2004.475 0 1034700 -2004.475 -2004.475 -0.52467892 1.8154573 -3.0767759 -0.31271815 -2004.475 0 1034800 -2004.475 -2004.475 -0.19341069 2.0214812 -1.1529771 -1.4487363 -2004.475 0 1034900 -2004.475 -2004.475 0.39795722 0.3590281 0.34382924 0.4910143 -2004.475 0 1035000 -2004.475 -2004.475 -0.00078344767 -0.005341991 0.008081502 -0.005089854 -2004.475 0 1035065 -2004.475 -2004.475 0.00099710024 0.00053268848 0.00029607078 0.0021625415 -2004.475 0 Loop time of 2.06467 on 1 procs for 680 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.46191076 -2004.4749602 -2004.4749602 Force two-norm initial, final = 9.3845 2.09221e-06 Force max component initial, final = 5.64785 1.55333e-06 Final line search alpha, max atom move = 1 1.55333e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6159 | 1.6159 | 1.6159 | 0.0 | 78.27 Neigh | 0.22685 | 0.22685 | 0.22685 | 0.0 | 10.99 Comm | 0.10427 | 0.10427 | 0.10427 | 0.0 | 5.05 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.04 Other | | 0.1167 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62725 ave 62725 max 62725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62725 Ave neighs/atom = 540.733 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 : 1035065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035065 -2004.4981 -2004.4981 -156.91374 7838.0488 -7888.2185 -420.57148 -2004.4981 0 1035100 -2004.4997 -2004.4997 8.9622354 20.182311 -1.2022325 7.9066274 -2004.4997 0 1035200 -2004.4997 -2004.4997 -2.9620033 -3.787855 -2.5910414 -2.5071136 -2004.4997 0 1035300 -2004.4997 -2004.4997 0.56212252 0.82209526 -0.54695803 1.4112303 -2004.4997 0 1035400 -2004.4997 -2004.4997 -0.35056486 -0.38033705 -0.14951038 -0.52184715 -2004.4997 0 1035500 -2004.4997 -2004.4997 0.010944471 0.0078607772 0.0182422 0.0067304353 -2004.4997 0 1035600 -2004.4997 -2004.4997 1.5859859e-05 3.4840287e-05 -8.0920733e-05 9.3660024e-05 -2004.4997 0 1035700 -2004.4997 -2004.4997 1.4706451e-06 1.1122894e-06 3.4165644e-06 -1.1691845e-07 -2004.4997 0 1035800 -2004.4997 -2004.4997 -2.8029896e-08 -2.1516523e-08 -1.1294709e-08 -5.1278456e-08 -2004.4997 0 1035821 -2004.4997 -2004.4997 4.023188e-08 6.4053437e-08 8.419694e-08 -2.7554737e-08 -2004.4997 0 Loop time of 1.86863 on 1 procs for 756 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 = -2004.49812869 -2004.49971328 -2004.49971328 Force two-norm initial, final = 7.99261 8.25122e-11 Force max component initial, final = 5.66506 6.04835e-11 Final line search alpha, max atom move = 1 6.04835e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5351 | 1.5351 | 1.5351 | 0.0 | 82.15 Neigh | 0.09571 | 0.09571 | 0.09571 | 0.0 | 5.12 Comm | 0.059914 | 0.059914 | 0.059914 | 0.0 | 3.21 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.05 Other | | 0.1768 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 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 : 1035821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035821 -2003.9756 -2003.9756 3559.0301 8302.6675 -7200.4421 9574.8647 -2003.9756 0 1035900 -2003.995 -2003.995 -161.81087 13.579027 -220.75483 -278.2568 -2003.995 0 1036000 -2003.9952 -2003.9952 -4.36219 -5.9472857 -8.2289589 1.0896747 -2003.9952 0 1036100 -2003.9952 -2003.9952 1.400883 -2.2105044 9.0347973 -2.6216437 -2003.9952 0 1036200 -2003.9952 -2003.9952 -0.10722752 -0.30047451 -0.68068781 0.65947976 -2003.9952 0 1036300 -2003.9952 -2003.9952 0.54114579 0.62850396 0.61640611 0.3785273 -2003.9952 0 1036400 -2003.9952 -2003.9952 0.79963543 1.2413042 0.32111667 0.83648544 -2003.9952 0 1036500 -2003.9952 -2003.9952 -0.077194875 0.1928773 -0.17707564 -0.24738629 -2003.9952 0 1036600 -2003.9952 -2003.9952 0.1915763 0.06055459 0.13641242 0.3777619 -2003.9952 0 1036700 -2003.9952 -2003.9952 0.03734203 0.06361575 0.044677753 0.0037325866 -2003.9952 0 1036800 -2003.9952 -2003.9952 -0.0051863535 0.032702395 -0.016509607 -0.031751848 -2003.9952 0 1036900 -2003.9952 -2003.9952 0.036247429 0.025996718 0.046898958 0.035846612 -2003.9952 0 1037000 -2003.9952 -2003.9952 -3.4556932e-07 -4.6708069e-07 -1.5704086e-07 -4.1258641e-07 -2003.9952 0 1037069 -2003.9952 -2003.9952 -3.8790242e-08 4.488105e-08 3.5216893e-08 -1.9646867e-07 -2003.9952 0 Loop time of 2.73772 on 1 procs for 1248 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 = -2003.97559666 -2003.995203 -2003.995203 Force two-norm initial, final = 10.7543 1.50669e-10 Force max component initial, final = 6.87631 1.41089e-10 Final line search alpha, max atom move = 1 1.41089e-10 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2237 | 2.2237 | 2.2237 | 0.0 | 81.22 Neigh | 0.1693 | 0.1693 | 0.1693 | 0.0 | 6.18 Comm | 0.09662 | 0.09662 | 0.09662 | 0.0 | 3.53 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0013635 | 0.0013635 | 0.0013635 | 0.0 | 0.05 Other | | 0.2464 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 148 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037069 -2002.8693 -2002.8693 7685.0459 8023.2388 -5847.4088 20879.308 -2002.8693 0 1037100 -2002.9449 -2002.9449 205.15701 105.26626 8.1666483 502.03813 -2002.9449 0 1037200 -2002.9518 -2002.9518 -71.452401 -136.532 -2.6016868 -75.223521 -2002.9518 0 1037300 -2002.9518 -2002.9518 8.537877 -5.6730205 -25.173235 56.459886 -2002.9518 0 1037400 -2002.9518 -2002.9518 9.9022226 17.094242 12.702209 -0.089782814 -2002.9518 0 1037500 -2002.9518 -2002.9518 -0.077499305 0.18797401 -0.20886519 -0.21160673 -2002.9518 0 1037600 -2002.9518 -2002.9518 0.0010989164 0.045181411 -0.018999584 -0.022885078 -2002.9518 0 1037700 -2002.9518 -2002.9518 0.0023466216 0.0022486753 0.0036642715 0.001126918 -2002.9518 0 1037800 -2002.9518 -2002.9518 3.2432415e-07 -4.371135e-05 1.6288388e-05 2.8395934e-05 -2002.9518 0 1037855 -2002.9518 -2002.9518 -1.1072766e-09 5.580634e-08 -8.8832792e-08 2.9704623e-08 -2002.9518 0 Loop time of 2.29251 on 1 procs for 786 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 = -2002.86930558 -2002.95179995 -2002.95179995 Force two-norm initial, final = 17.4462 1.50189e-10 Force max component initial, final = 14.997 6.38401e-11 Final line search alpha, max atom move = 1 6.38401e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4951 | 1.4951 | 1.4951 | 0.0 | 65.22 Neigh | 0.39273 | 0.39273 | 0.39273 | 0.0 | 17.13 Comm | 0.1658 | 0.1658 | 0.1658 | 0.0 | 7.23 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.04 Other | | 0.2378 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 186 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037855 -2001.331 -2001.331 11037.55 6666.32 -4303.8418 30750.173 -2001.331 0 1037900 -2001.49 -2001.49 -1597.1797 -4410.716 -920.73024 539.90701 -2001.49 0 1038000 -2001.498 -2001.498 -161.55946 -335.54745 -213.64839 64.517474 -2001.498 0 1038100 -2001.4982 -2001.4982 19.010019 -16.134257 -7.4195867 80.5839 -2001.4982 0 1038200 -2001.4982 -2001.4982 -3.5947891 -8.0984593 -3.259068 0.57315991 -2001.4982 0 1038300 -2001.4982 -2001.4982 11.136288 6.6914384 9.2885225 17.428904 -2001.4982 0 1038400 -2001.4982 -2001.4982 0.78567079 1.3631246 1.0190064 -0.02511863 -2001.4982 0 1038500 -2001.4982 -2001.4982 -0.0033563399 0.047342184 0.085655402 -0.14306661 -2001.4982 0 1038600 -2001.4982 -2001.4982 -0.022002492 -0.087822801 0.5105174 -0.48870208 -2001.4982 0 1038700 -2001.4982 -2001.4982 0.00010201203 0.0007652983 0.00031504413 -0.00077430633 -2001.4982 0 1038800 -2001.4982 -2001.4982 3.0042936e-06 7.4226818e-05 -4.7468256e-06 -6.0467111e-05 -2001.4982 0 1038846 -2001.4982 -2001.4982 -8.315347e-08 -1.975228e-07 -1.3111901e-10 -5.1806496e-08 -2001.4982 0 Loop time of 2.27552 on 1 procs for 991 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 = -2001.33100667 -2001.49823403 -2001.49823403 Force two-norm initial, final = 24.112 1.72849e-10 Force max component initial, final = 22.0942 1.41992e-10 Final line search alpha, max atom move = 1 1.41992e-10 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6738 | 1.6738 | 1.6738 | 0.0 | 73.56 Neigh | 0.29829 | 0.29829 | 0.29829 | 0.0 | 13.11 Comm | 0.098622 | 0.098622 | 0.098622 | 0.0 | 4.33 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.05 Other | | 0.2034 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 218 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038846 -1999.5984 -1999.5984 13038.598 4833.6301 -2844.8033 37126.966 -1999.5984 0 1038900 -1999.8196 -1999.8196 2731.5326 3770.9834 1412.4316 3011.1828 -1999.8196 0 1039000 -1999.828 -1999.828 -19.342066 -414.75807 -2.7699105 359.50178 -1999.828 0 1039100 -1999.8281 -1999.8281 21.92676 36.080883 6.1615183 23.537878 -1999.8281 0 1039200 -1999.8282 -1999.8282 -1.8098357 0.55067183 -3.2140315 -2.7661475 -1999.8282 0 1039300 -1999.8282 -1999.8282 -0.52818183 -0.81364268 -0.48782388 -0.28307894 -1999.8282 0 1039400 -1999.8282 -1999.8282 -1.1934467 -2.4463694 -1.2734635 0.13949285 -1999.8282 0 1039500 -1999.8282 -1999.8282 -0.048813951 0.051852892 -0.091389055 -0.10690569 -1999.8282 0 1039600 -1999.8282 -1999.8282 -0.0018364126 0.0021282352 -0.011397968 0.0037604947 -1999.8282 0 1039700 -1999.8282 -1999.8282 -0.00036467934 0.00034161039 -0.00077013366 -0.00066551477 -1999.8282 0 1039800 -1999.8282 -1999.8282 9.858497e-05 8.41587e-05 5.3661904e-05 0.00015793431 -1999.8282 0 1039900 -1999.8282 -1999.8282 -9.2017818e-08 3.312104e-07 -2.2438457e-07 -3.8287929e-07 -1999.8282 0 1039998 -1999.8282 -1999.8282 -1.2649661e-07 1.7288797e-07 -1.6132756e-08 -5.3624504e-07 -1999.8282 0 Loop time of 3.48722 on 1 procs for 1152 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 = -1999.59842862 -1999.82815146 -1999.82815146 Force two-norm initial, final = 28.5395 4.21042e-10 Force max component initial, final = 26.6888 3.85436e-10 Final line search alpha, max atom move = 1 3.85436e-10 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.583 | 2.583 | 2.583 | 0.0 | 74.07 Neigh | 0.44869 | 0.44869 | 0.44869 | 0.0 | 12.87 Comm | 0.12115 | 0.12115 | 0.12115 | 0.0 | 3.47 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.04 Other | | 0.3328 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 210 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039998 -1997.8635 -1997.8635 13761.662 3120.8952 -1698.8132 39862.903 -1997.8635 0 1040000 -1997.8834 -1997.8834 1983.6309 6222.4201 7905.3188 -8176.8461 -1997.8834 0 1040100 -1998.1165 -1998.1165 -1971.3088 -1770.5546 -1801.045 -2342.3267 -1998.1165 0 1040200 -1998.1172 -1998.1172 12.879956 84.318762 40.977366 -86.65626 -1998.1172 0 1040300 -1998.1173 -1998.1173 -11.350903 -8.9248323 -8.9118962 -16.21598 -1998.1173 0 1040400 -1998.1173 -1998.1173 12.893558 7.6950726 21.007814 9.9777876 -1998.1173 0 1040500 -1998.1173 -1998.1173 -20.022621 -33.415496 -8.0777463 -18.574619 -1998.1173 0 1040600 -1998.1173 -1998.1173 -0.0093364451 -0.01588816 0.068906602 -0.081027777 -1998.1173 0 1040686 -1998.1173 -1998.1173 0.00037646918 -0.00011568778 0.0007081377 0.00053695763 -1998.1173 0 Loop time of 1.6491 on 1 procs for 688 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.86348472 -1998.11729473 -1998.11729473 Force two-norm initial, final = 30.3902 2.87824e-06 Force max component initial, final = 28.6723 6.14696e-07 Final line search alpha, max atom move = 1 6.14696e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1306 | 1.1306 | 1.1306 | 0.0 | 68.56 Neigh | 0.3062 | 0.3062 | 0.3062 | 0.0 | 18.57 Comm | 0.081172 | 0.081172 | 0.081172 | 0.0 | 4.92 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.05 Other | | 0.1302 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62482 ave 62482 max 62482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62482 Ave neighs/atom = 538.638 Neighbor list builds = 212 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040686 -1996.2445 -1996.2445 13046.098 1096.4247 -970.71915 39012.589 -1996.2445 0 1040700 -1996.4487 -1996.4487 3950.1404 2885.0804 -1544.6662 10510.007 -1996.4487 0 1040800 -1996.4839 -1996.4839 345.52801 395.84856 404.25368 236.48179 -1996.4839 0 1040900 -1996.484 -1996.484 5.7181446 -0.068178798 -14.120838 31.34345 -1996.484 0 1041000 -1996.484 -1996.484 -8.9245772 -10.742977 10.479184 -26.509939 -1996.484 0 1041100 -1996.484 -1996.484 -7.430968 -8.5480027 -11.470257 -2.2746439 -1996.484 0 1041200 -1996.484 -1996.484 0.18739475 -1.0548036 -0.046002584 1.6629904 -1996.484 0 1041300 -1996.484 -1996.484 0.19486765 0.10096555 0.23238416 0.25125322 -1996.484 0 1041400 -1996.484 -1996.484 0.035225866 0.018169629 0.042712709 0.044795259 -1996.484 0 1041500 -1996.484 -1996.484 -2.1012794e-07 -4.206625e-07 6.2242468e-07 -8.32146e-07 -1996.484 0 1041570 -1996.484 -1996.484 -1.7249686e-07 -1.962581e-07 -2.270752e-07 -9.4157295e-08 -1996.484 0 Loop time of 2.26509 on 1 procs for 884 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 = -1996.24448112 -1996.48400457 -1996.48400457 Force two-norm initial, final = 29.6397 2.63617e-10 Force max component initial, final = 28.0786 1.63528e-10 Final line search alpha, max atom move = 1 1.63528e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5689 | 1.5689 | 1.5689 | 0.0 | 69.26 Neigh | 0.44407 | 0.44407 | 0.44407 | 0.0 | 19.60 Comm | 0.071491 | 0.071491 | 0.071491 | 0.0 | 3.16 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.04 Other | | 0.1794 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 266 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041570 -1994.7866 -1994.7866 12022.613 0.52540502 -493.74898 36561.064 -1994.7866 0 1041600 -1994.979 -1994.979 -618.20758 -777.35106 -545.07655 -532.19512 -1994.979 0 1041700 -1994.9941 -1994.9941 -68.578555 384.59135 -302.34508 -287.98193 -1994.9941 0 1041800 -1994.9943 -1994.9943 18.05575 9.8129494 25.975212 18.379088 -1994.9943 0 1041900 -1994.9943 -1994.9943 -9.6044658 -21.390401 6.0763707 -13.499367 -1994.9943 0 1042000 -1994.9943 -1994.9943 4.2028601 4.0074655 2.5470075 6.0541073 -1994.9943 0 1042015 -1994.9943 -1994.9943 -0.00037304553 -0.044290305 -0.38548955 0.42866072 -1994.9943 0 Loop time of 1.43172 on 1 procs for 445 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 = -1994.78656819 -1994.99432796 -1994.99432796 Force two-norm initial, final = 27.7294 0.000485383 Force max component initial, final = 26.3309 0.000308705 Final line search alpha, max atom move = 1 0.000308705 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90538 | 0.90538 | 0.90538 | 0.0 | 63.24 Neigh | 0.36397 | 0.36397 | 0.36397 | 0.0 | 25.42 Comm | 0.053773 | 0.053773 | 0.053773 | 0.0 | 3.76 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.04 Other | | 0.108 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 209 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042015 -1993.51 -1993.51 10768.001 -606.46739 -191.19725 33101.669 -1993.51 0 1042100 -1993.6787 -1993.6787 -121.38003 -144.65046 -131.75797 -87.731669 -1993.6787 0 1042200 -1993.6794 -1993.6794 -45.737301 -55.7405 -42.939741 -38.531661 -1993.6794 0 1042300 -1993.6794 -1993.6794 6.0252581 0.60967879 2.8364411 14.629654 -1993.6794 0 1042400 -1993.6795 -1993.6795 19.816367 33.153624 11.273123 15.022356 -1993.6795 0 1042500 -1993.6795 -1993.6795 0.48364301 -1.0195314 1.4626769 1.0077836 -1993.6795 0 1042600 -1993.6795 -1993.6795 -0.12133153 -0.13028181 -0.2672228 0.033510032 -1993.6795 0 1042700 -1993.6795 -1993.6795 -0.004356007 0.0015788494 -0.006239266 -0.0084076043 -1993.6795 0 1042800 -1993.6795 -1993.6795 -1.1909373e-05 -1.8160713e-05 -5.6272866e-06 -1.1940119e-05 -1993.6795 0 1042824 -1993.6795 -1993.6795 -1.5345494e-07 -3.00833e-06 4.4598473e-06 -1.9118821e-06 -1993.6795 0 Loop time of 2.31446 on 1 procs for 809 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 = -1993.50996877 -1993.67945124 -1993.67945124 Force two-norm initial, final = 25.0763 4.4794e-09 Force max component initial, final = 23.8541 3.21555e-09 Final line search alpha, max atom move = 1 3.21555e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6193 | 1.6193 | 1.6193 | 0.0 | 69.97 Neigh | 0.39085 | 0.39085 | 0.39085 | 0.0 | 16.89 Comm | 0.092126 | 0.092126 | 0.092126 | 0.0 | 3.98 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.04 Other | | 0.211 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 199 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042824 -1993.7296 -1993.7296 -366.81544 -86.67416 135.05074 -1148.8229 -1993.7296 0 1042900 -1993.7298 -1993.7298 0.477457 -0.52483764 -16.666508 18.623717 -1993.7298 0 1043000 -1993.7298 -1993.7298 -0.87814283 -1.0731704 -0.62685212 -0.93440598 -1993.7298 0 1043100 -1993.7298 -1993.7298 0.14433269 0.043010756 0.10525246 0.28473485 -1993.7298 0 1043200 -1993.7298 -1993.7298 -0.0044342933 -0.027503745 -0.017164917 0.031365782 -1993.7298 0 1043270 -1993.7298 -1993.7298 -0.035502497 -0.025534851 -0.011183352 -0.069789288 -1993.7298 0 Loop time of 0.909938 on 1 procs for 446 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 = -1993.72958073 -1993.72981693 -1993.72981693 Force two-norm initial, final = 0.877288 5.46583e-05 Force max component initial, final = 0.828353 5.03212e-05 Final line search alpha, max atom move = 1 5.03212e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69548 | 0.69548 | 0.69548 | 0.0 | 76.43 Neigh | 0.097327 | 0.097327 | 0.097327 | 0.0 | 10.70 Comm | 0.028236 | 0.028236 | 0.028236 | 0.0 | 3.10 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.05 Other | | 0.08832 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62474 ave 62474 max 62474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62474 Ave neighs/atom = 538.569 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 : 1043270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043270 -1992.467 -1992.467 9312.7278 -1047.984 -27.938116 29014.106 -1992.467 0 1043300 -1992.588 -1992.588 -164.89053 -17.065916 -644.10166 166.49598 -1992.588 0 1043400 -1992.597 -1992.597 -553.98327 -468.62613 -947.41992 -245.90377 -1992.597 0 1043500 -1992.5971 -1992.5971 2.4492335 34.610501 -10.631817 -16.630984 -1992.5971 0 1043600 -1992.5971 -1992.5971 -25.965404 -23.420944 -29.4186 -25.056666 -1992.5971 0 1043700 -1992.5971 -1992.5971 0.10092798 0.069080226 0.079265861 0.15443786 -1992.5971 0 1043800 -1992.5971 -1992.5971 -0.0019415909 -0.034209881 -0.0046451295 0.033030238 -1992.5971 0 1043900 -1992.5971 -1992.5971 -0.00042697072 -0.0040010773 0.00095362697 0.0017665382 -1992.5971 0 1044000 -1992.5971 -1992.5971 -1.2127468e-06 8.7289556e-05 -9.0333255e-05 -5.945414e-07 -1992.5971 0 1044064 -1992.5971 -1992.5971 -1.316382e-08 -7.5720171e-09 5.4083283e-09 -3.7327771e-08 -1992.5971 0 Loop time of 1.65111 on 1 procs for 794 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 = -1992.46697965 -1992.59712485 -1992.59712485 Force two-norm initial, final = 21.9679 8.4048e-11 Force max component initial, final = 20.92 2.69142e-11 Final line search alpha, max atom move = 1 2.69142e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1634 | 1.1634 | 1.1634 | 0.0 | 70.46 Neigh | 0.27539 | 0.27539 | 0.27539 | 0.0 | 16.68 Comm | 0.064387 | 0.064387 | 0.064387 | 0.0 | 3.90 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.05 Other | | 0.1468 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62450 ave 62450 max 62450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62450 Ave neighs/atom = 538.362 Neighbor list builds = 186 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044064 -1991.5466 -1991.5466 7790.275 -1341.9527 51.684933 24661.093 -1991.5466 0 1044100 -1991.6373 -1991.6373 -19.609726 -539.11291 376.54038 103.74335 -1991.6373 0 1044200 -1991.6416 -1991.6416 -66.7129 -304.37769 156.42693 -52.18794 -1991.6416 0 1044300 -1991.6418 -1991.6418 -44.894948 -42.47194 -39.340919 -52.871987 -1991.6418 0 1044400 -1991.6418 -1991.6418 -43.615178 -31.701675 -54.521633 -44.622226 -1991.6418 0 1044500 -1991.6418 -1991.6418 0.20844001 -0.22737646 -0.61599248 1.468689 -1991.6418 0 1044600 -1991.6418 -1991.6418 -0.042859514 -0.0085328458 -0.49018741 0.37014171 -1991.6418 0 1044700 -1991.6418 -1991.6418 0.077670755 0.82396695 -0.19456845 -0.39638624 -1991.6418 0 1044800 -1991.6418 -1991.6418 0.0032427586 0.012457389 -0.0033798821 0.00065076843 -1991.6418 0 1044900 -1991.6418 -1991.6418 0.00060095414 -0.0017138221 -0.00037228581 0.0038889703 -1991.6418 0 1045000 -1991.6418 -1991.6418 -2.42038e-06 -2.5707477e-06 -1.996995e-06 -2.6933975e-06 -1991.6418 0 1045100 -1991.6418 -1991.6418 -8.3509868e-09 2.651241e-08 -9.9418656e-08 4.7853286e-08 -1991.6418 0 1045200 -1991.6418 -1991.6418 -1.3145605e-08 -5.636225e-09 -1.8830299e-08 -1.4970291e-08 -1991.6418 0 1045300 -1991.6418 -1991.6418 -2.4260846e-09 -1.6643062e-08 -1.2744212e-08 2.2109021e-08 -1991.6418 0 1045331 -1991.6418 -1991.6418 -3.3460621e-08 -9.3827925e-09 -8.3076195e-08 -7.922876e-09 -1991.6418 0 Loop time of 2.64092 on 1 procs for 1267 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.54660892 -1991.64179789 -1991.64179789 Force two-norm initial, final = 18.6789 6.49341e-11 Force max component initial, final = 17.7905 5.9955e-11 Final line search alpha, max atom move = 1 5.9955e-11 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9795 | 1.9795 | 1.9795 | 0.0 | 74.95 Neigh | 0.3055 | 0.3055 | 0.3055 | 0.0 | 11.57 Comm | 0.11863 | 0.11863 | 0.11863 | 0.0 | 4.49 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.01 Modify | 0.0013006 | 0.0013006 | 0.0013006 | 0.0 | 0.05 Other | | 0.2357 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62450 ave 62450 max 62450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62450 Ave neighs/atom = 538.362 Neighbor list builds = 212 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045331 -1990.7898 -1990.7898 6323.792 -1456.2764 30.646705 20397.006 -1990.7898 0 1045400 -1990.8534 -1990.8534 152.03092 123.83215 338.83042 -6.5698087 -1990.8534 0 1045500 -1990.8557 -1990.8557 -10.170103 -10.730944 -22.045144 2.2657783 -1990.8557 0 1045600 -1990.8557 -1990.8557 -11.644525 -23.711012 -0.32965365 -10.892911 -1990.8557 0 1045700 -1990.8557 -1990.8557 -0.06488906 -1.2389226 0.055859757 0.98839569 -1990.8557 0 1045800 -1990.8557 -1990.8557 0.079734061 -0.15392174 0.35250375 0.040620167 -1990.8557 0 1045881 -1990.8557 -1990.8557 -0.15754648 -0.12926511 -0.30471955 -0.038654779 -1990.8557 0 Loop time of 1.23566 on 1 procs for 550 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 = -1990.78980293 -1990.85571096 -1990.85571096 Force two-norm initial, final = 15.4573 0.000248255 Force max component initial, final = 14.721 0.000219997 Final line search alpha, max atom move = 1 0.000219997 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81959 | 0.81959 | 0.81959 | 0.0 | 66.33 Neigh | 0.26279 | 0.26279 | 0.26279 | 0.0 | 21.27 Comm | 0.051599 | 0.051599 | 0.051599 | 0.0 | 4.18 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.05 Other | | 0.101 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62466 ave 62466 max 62466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62466 Ave neighs/atom = 538.5 Neighbor list builds = 206 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045881 -1990.1878 -1990.1878 5040.6691 -1307.7854 139.52637 16290.266 -1990.1878 0 1045900 -1990.2255 -1990.2255 -1688.1391 -1686.2504 -1885.7541 -1492.4129 -1990.2255 0 1046000 -1990.2303 -1990.2303 -423.06809 -290.47988 -338.83967 -639.88473 -1990.2303 0 1046100 -1990.2304 -1990.2304 -89.108211 7.0005645 -119.00239 -155.32281 -1990.2304 0 1046200 -1990.2304 -1990.2304 10.226939 24.245407 3.1780386 3.2573704 -1990.2304 0 1046300 -1990.2304 -1990.2304 2.0730955 17.198645 -15.689108 4.7097494 -1990.2304 0 1046400 -1990.2304 -1990.2304 0.009662775 -0.031978916 0.025045752 0.035921489 -1990.2304 0 1046500 -1990.2304 -1990.2304 8.3411138e-05 6.7659912e-05 0.00012230759 6.0265913e-05 -1990.2304 0 1046600 -1990.2304 -1990.2304 -5.6339535e-07 2.5129024e-06 -2.2825576e-06 -1.9205308e-06 -1990.2304 0 1046700 -1990.2304 -1990.2304 -5.2685482e-08 6.6736382e-08 -1.4747601e-08 -2.1004523e-07 -1990.2304 0 1046712 -1990.2304 -1990.2304 1.1473207e-06 1.2325908e-06 1.2395294e-06 9.6984202e-07 -1990.2304 0 Loop time of 1.78485 on 1 procs for 831 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 = -1990.18784378 -1990.23044128 -1990.23044128 Force two-norm initial, final = 12.3481 1.44985e-09 Force max component initial, final = 11.7615 8.95178e-10 Final line search alpha, max atom move = 1 8.95178e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2663 | 1.2663 | 1.2663 | 0.0 | 70.95 Neigh | 0.28585 | 0.28585 | 0.28585 | 0.0 | 16.02 Comm | 0.073728 | 0.073728 | 0.073728 | 0.0 | 4.13 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.05 Other | | 0.1578 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62474 ave 62474 max 62474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62474 Ave neighs/atom = 538.569 Neighbor list builds = 192 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046712 -1989.732 -1989.732 3833.1458 -970.39669 112.91683 12356.917 -1989.732 0 1046800 -1989.7564 -1989.7564 -5.5667137 -47.969527 20.789293 10.480093 -1989.7564 0 1046900 -1989.7568 -1989.7568 -1.5922682 29.610495 -15.663366 -18.723933 -1989.7568 0 1047000 -1989.7568 -1989.7568 -2.1078917 -3.5982707 -3.7791982 1.0537938 -1989.7568 0 1047100 -1989.7568 -1989.7568 4.6570261 -10.680728 20.29782 4.3539861 -1989.7568 0 1047200 -1989.7568 -1989.7568 -0.4012641 0.23338176 -0.74617248 -0.69100158 -1989.7568 0 1047300 -1989.7568 -1989.7568 0.037334468 0.22137121 -0.044515276 -0.064852529 -1989.7568 0 1047400 -1989.7568 -1989.7568 -0.00030078981 -0.00061155621 1.8717624e-05 -0.00030953086 -1989.7568 0 1047500 -1989.7568 -1989.7568 1.243135e-07 4.9124076e-07 -1.503775e-08 -1.032625e-07 -1989.7568 0 1047600 -1989.7568 -1989.7568 1.1846948e-08 1.5779624e-07 -3.0771783e-08 -9.1483609e-08 -1989.7568 0 Loop time of 2.18162 on 1 procs for 888 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 = -1989.73199017 -1989.75680734 -1989.75680734 Force two-norm initial, final = 9.36109 1.58148e-10 Force max component initial, final = 8.92437 1.13993e-10 Final line search alpha, max atom move = 1 1.13993e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6314 | 1.6314 | 1.6314 | 0.0 | 74.78 Neigh | 0.18223 | 0.18223 | 0.18223 | 0.0 | 8.35 Comm | 0.097243 | 0.097243 | 0.097243 | 0.0 | 4.46 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.04 Other | | 0.2696 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62410 ave 62410 max 62410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62410 Ave neighs/atom = 538.017 Neighbor list builds = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047600 -1989.4157 -1989.4157 2534.8936 -837.94819 7.8662505 8434.7626 -1989.4157 0 1047700 -1989.4276 -1989.4276 214.78497 219.96037 77.684182 346.71036 -1989.4276 0 1047800 -1989.4277 -1989.4277 -5.0065667 -39.641347 4.2734222 20.348225 -1989.4277 0 1047900 -1989.4277 -1989.4277 2.1492405 4.2079658 1.7905245 0.44923103 -1989.4277 0 1048000 -1989.4277 -1989.4277 -0.029207149 -0.63727478 0.34131947 0.20833385 -1989.4277 0 1048100 -1989.4277 -1989.4277 0.11207642 0.11683517 0.080833672 0.13856043 -1989.4277 0 1048145 -1989.4277 -1989.4277 0.0085152682 0.0089274154 0.0064139907 0.010204398 -1989.4277 0 Loop time of 2.15615 on 1 procs for 545 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 = -1989.4157381 -1989.42765989 -1989.42765989 Force two-norm initial, final = 6.40446 1.08684e-05 Force max component initial, final = 6.09319 7.37159e-06 Final line search alpha, max atom move = 1 7.37159e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5466 | 1.5466 | 1.5466 | 0.0 | 71.73 Neigh | 0.3142 | 0.3142 | 0.3142 | 0.0 | 14.57 Comm | 0.086823 | 0.086823 | 0.086823 | 0.0 | 4.03 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.03 Other | | 0.2077 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62402 ave 62402 max 62402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62402 Ave neighs/atom = 537.948 Neighbor list builds = 133 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048145 -1989.2353 -1989.2353 1402.617 -475.50737 -61.140312 4744.4987 -1989.2353 0 1048200 -1989.2391 -1989.2391 164.13653 222.35563 202.54863 67.505335 -1989.2391 0 1048300 -1989.2392 -1989.2392 -5.4197953 -21.801613 7.2270595 -1.6848327 -1989.2392 0 1048400 -1989.2392 -1989.2392 1.0164279 0.4743672 0.85997857 1.7149378 -1989.2392 0 1048500 -1989.2392 -1989.2392 -0.58261165 -0.38768235 -0.69844645 -0.66170614 -1989.2392 0 1048600 -1989.2392 -1989.2392 -0.0060427329 -0.10898604 0.25201832 -0.16116048 -1989.2392 0 1048700 -1989.2392 -1989.2392 0.10716522 0.23654489 0.27013907 -0.18518829 -1989.2392 0 1048800 -1989.2392 -1989.2392 0.14807819 0.23177342 0.10737213 0.10508901 -1989.2392 0 1048900 -1989.2392 -1989.2392 0.00046653302 0.011043054 0.00081301321 -0.010456469 -1989.2392 0 1048960 -1989.2392 -1989.2392 8.8815553e-06 -9.9632393e-06 -1.0778778e-05 4.7386683e-05 -1989.2392 0 Loop time of 2.28825 on 1 procs for 815 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 = -1989.23530409 -1989.23920743 -1989.23920743 Force two-norm initial, final = 3.60652 3.64021e-08 Force max component initial, final = 3.42795 3.42374e-08 Final line search alpha, max atom move = 1 3.42374e-08 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7547 | 1.7547 | 1.7547 | 0.0 | 76.68 Neigh | 0.19386 | 0.19386 | 0.19386 | 0.0 | 8.47 Comm | 0.086257 | 0.086257 | 0.086257 | 0.0 | 3.77 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.04 Other | | 0.2524 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62338 ave 62338 max 62338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62338 Ave neighs/atom = 537.397 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048960 -1989.1871 -1989.1871 452.01229 34.065686 -42.829034 1364.8002 -1989.1871 0 1049000 -1989.1874 -1989.1874 -58.536679 34.540708 -144.54153 -65.609209 -1989.1874 0 1049100 -1989.1875 -1989.1875 -3.0058745 -1.1276116 2.3170279 -10.20704 -1989.1875 0 1049200 -1989.1875 -1989.1875 -0.09230128 -0.073097865 -0.12830394 -0.07550203 -1989.1875 0 1049300 -1989.1875 -1989.1875 -0.0082513742 -0.010254547 -0.007186847 -0.0073127287 -1989.1875 0 1049400 -1989.1875 -1989.1875 8.839674e-06 5.2302752e-07 1.5350001e-05 1.0645993e-05 -1989.1875 0 1049484 -1989.1875 -1989.1875 6.1116953e-07 8.2627139e-07 3.7518394e-07 6.3205327e-07 -1989.1875 0 Loop time of 1.44283 on 1 procs for 524 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.18714581 -1989.18745752 -1989.18745752 Force two-norm initial, final = 1.02981 8.05411e-10 Force max component initial, final = 0.986174 5.97061e-10 Final line search alpha, max atom move = 1 5.97061e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2141 | 1.2141 | 1.2141 | 0.0 | 84.15 Neigh | 0.081513 | 0.081513 | 0.081513 | 0.0 | 5.65 Comm | 0.033654 | 0.033654 | 0.033654 | 0.0 | 2.33 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.04 Other | | 0.1128 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62326 ave 62326 max 62326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62326 Ave neighs/atom = 537.293 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 : 1049484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049484 -1989.27 -1989.27 -644.08841 181.68736 -10.355867 -2103.5967 -1989.27 0 1049500 -1989.2707 -1989.2707 -38.037466 -86.405689 42.259786 -69.966496 -1989.2707 0 1049600 -1989.2708 -1989.2708 -4.5235884 -11.475742 -8.0323992 5.9373765 -1989.2708 0 1049700 -1989.2708 -1989.2708 -1.4759048 -1.2192243 -0.18087386 -3.0276163 -1989.2708 0 1049793 -1989.2708 -1989.2708 0.10350344 0.22019668 -0.12747979 0.21779344 -1989.2708 0 Loop time of 0.783895 on 1 procs for 309 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 = -1989.27001811 -1989.27078791 -1989.27078791 Force two-norm initial, final = 1.5937 0.000443375 Force max component initial, final = 1.52006 0.000159106 Final line search alpha, max atom move = 1 0.000159106 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59933 | 0.59933 | 0.59933 | 0.0 | 76.46 Neigh | 0.097157 | 0.097157 | 0.097157 | 0.0 | 12.39 Comm | 0.022474 | 0.022474 | 0.022474 | 0.0 | 2.87 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.04 Other | | 0.06453 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62397 ave 62397 max 62397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62397 Ave neighs/atom = 537.905 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 : 1049793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049793 -1989.4852 -1989.4852 -1674.4074 469.43912 -98.282038 -5394.3793 -1989.4852 0 1049800 -1989.4888 -1989.4888 54.075544 248.84168 -397.6547 311.03966 -1989.4888 0 1049900 -1989.4904 -1989.4904 -679.729 -772.49504 -355.27674 -911.41521 -1989.4904 0 1050000 -1989.4905 -1989.4905 5.2739095 4.0365864 5.6073517 6.1777903 -1989.4905 0 1050100 -1989.4905 -1989.4905 -0.51489414 -1.8325024 -0.24388794 0.53170797 -1989.4905 0 1050200 -1989.4905 -1989.4905 0.16855115 -0.25462412 0.50544963 0.25482794 -1989.4905 0 1050300 -1989.4905 -1989.4905 0.01199547 -0.0287305 0.015764039 0.048952872 -1989.4905 0 1050400 -1989.4905 -1989.4905 0.0022465178 0.0037016925 0.00066830075 0.0023695601 -1989.4905 0 1050500 -1989.4905 -1989.4905 -1.2552619e-05 2.7714656e-06 -2.4454038e-05 -1.5975286e-05 -1989.4905 0 1050600 -1989.4905 -1989.4905 4.102629e-08 -1.3732215e-07 1.4998005e-07 1.1042097e-07 -1989.4905 0 1050645 -1989.4905 -1989.4905 -4.7596321e-08 -1.0280698e-07 9.3534803e-08 -1.3351679e-07 -1989.4905 0 Loop time of 1.96696 on 1 procs for 852 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 = -1989.48521252 -1989.49046644 -1989.49046644 Force two-norm initial, final = 4.09198 1.8664e-10 Force max component initial, final = 3.8978 9.64744e-11 Final line search alpha, max atom move = 1 9.64744e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5769 | 1.5769 | 1.5769 | 0.0 | 80.17 Neigh | 0.11407 | 0.11407 | 0.11407 | 0.0 | 5.80 Comm | 0.068054 | 0.068054 | 0.068054 | 0.0 | 3.46 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.04 Other | | 0.2069 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62445 ave 62445 max 62445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62445 Ave neighs/atom = 538.319 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050645 -1989.8378 -1989.8378 -2631.9785 744.54649 14.672919 -8655.155 -1989.8378 0 1050700 -1989.8512 -1989.8512 -205.78323 -107.84782 -377.49614 -132.00573 -1989.8512 0 1050800 -1989.8515 -1989.8515 6.2575485 27.263167 -19.133377 10.642856 -1989.8515 0 1050900 -1989.8515 -1989.8515 -1.2530385 0.78699437 -2.6277316 -1.9183781 -1989.8515 0 1051000 -1989.8515 -1989.8515 -2.1339197 -4.3504786 -2.6743128 0.62303246 -1989.8515 0 1051100 -1989.8515 -1989.8515 -1.2685031 -0.68119915 -1.7856102 -1.3386998 -1989.8515 0 1051200 -1989.8515 -1989.8515 -0.46271898 -0.5263533 -0.090553926 -0.77124972 -1989.8515 0 1051300 -1989.8515 -1989.8515 -0.013417199 -0.03841268 0.11330893 -0.11514785 -1989.8515 0 1051400 -1989.8515 -1989.8515 0.025851926 0.019081777 0.0092375752 0.049236426 -1989.8515 0 1051500 -1989.8515 -1989.8515 0.00086631046 0.00030730391 -0.0029610072 0.0052526347 -1989.8515 0 1051600 -1989.8515 -1989.8515 5.6854659e-06 3.4863695e-06 1.0396226e-05 3.1738019e-06 -1989.8515 0 1051700 -1989.8515 -1989.8515 1.1449551e-08 -6.0228384e-07 1.6953425e-06 -1.05871e-06 -1989.8515 0 1051718 -1989.8515 -1989.8515 1.4488346e-07 -1.0440099e-07 -4.5195903e-07 9.9101041e-07 -1989.8515 0 Loop time of 3.51717 on 1 procs for 1073 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 = -1989.83777831 -1989.85152134 -1989.85152134 Force two-norm initial, final = 6.56364 9.14179e-10 Force max component initial, final = 6.25322 7.15987e-10 Final line search alpha, max atom move = 1 7.15987e-10 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7638 | 2.7638 | 2.7638 | 0.0 | 78.58 Neigh | 0.2666 | 0.2666 | 0.2666 | 0.0 | 7.58 Comm | 0.10582 | 0.10582 | 0.10582 | 0.0 | 3.01 Output | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.01 Modify | 0.013439 | 0.013439 | 0.013439 | 0.0 | 0.38 Other | | 0.367 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051718 -1990.3322 -1990.3322 -3787.8934 880.81627 -201.63152 -12042.865 -1990.3322 0 1051800 -1990.3586 -1990.3586 87.180864 -129.96693 393.8072 -2.2976764 -1990.3586 0 1051900 -1990.3589 -1990.3589 1.5900178 -1.1550691 5.6849798 0.24014258 -1990.3589 0 1052000 -1990.3589 -1990.3589 -31.861894 -52.521998 -26.033325 -17.030357 -1990.3589 0 1052100 -1990.3589 -1990.3589 -0.078775916 0.24138798 -0.17605321 -0.30166252 -1990.3589 0 1052166 -1990.3589 -1990.3589 0.60316361 0.50318845 0.80449884 0.50180355 -1990.3589 0 Loop time of 1.21937 on 1 procs for 448 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 = -1990.33222434 -1990.35892556 -1990.35892556 Force two-norm initial, final = 9.11758 0.000910717 Force max component initial, final = 8.69921 0.000580999 Final line search alpha, max atom move = 1 0.000580999 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82977 | 0.82977 | 0.82977 | 0.0 | 68.05 Neigh | 0.18673 | 0.18673 | 0.18673 | 0.0 | 15.31 Comm | 0.053144 | 0.053144 | 0.053144 | 0.0 | 4.36 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.04 Other | | 0.1491 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 Neighbor list builds = 136 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 : 1052166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052166 -1990.9758 -1990.9758 -4725.5747 1120.5384 -103.86199 -15193.401 -1990.9758 0 1052200 -1991.0162 -1991.0162 890.29248 1336.2324 1706.5913 -371.94634 -1991.0162 0 1052300 -1991.0193 -1991.0193 -5.415848 -88.072305 454.29007 -382.4653 -1991.0193 0 1052400 -1991.0194 -1991.0194 7.3749703 -16.442113 -6.5456395 45.112664 -1991.0194 0 1052500 -1991.0195 -1991.0195 3.3073906 -0.93494988 -0.19853517 11.055657 -1991.0195 0 1052600 -1991.0195 -1991.0195 -0.63922485 -1.3173517 -0.50842201 -0.091900883 -1991.0195 0 1052700 -1991.0195 -1991.0195 -0.035084935 0.22533873 0.11719955 -0.44779309 -1991.0195 0 1052800 -1991.0195 -1991.0195 0.37153212 0.22267144 0.19684108 0.69508384 -1991.0195 0 1052900 -1991.0195 -1991.0195 0.0052098606 0.036597531 0.029925136 -0.050893085 -1991.0195 0 1053000 -1991.0195 -1991.0195 -0.00024274955 0.0022750784 -0.0030436246 4.0297523e-05 -1991.0195 0 1053100 -1991.0195 -1991.0195 -3.3995203e-05 -0.00028511756 0.00016358421 1.9547745e-05 -1991.0195 0 1053200 -1991.0195 -1991.0195 -6.3326334e-07 4.3417358e-07 -1.5354569e-06 -7.9850674e-07 -1991.0195 0 1053279 -1991.0195 -1991.0195 -1.3839587e-08 2.3655542e-08 -5.0702138e-08 -1.4472165e-08 -1991.0195 0 Loop time of 2.92348 on 1 procs for 1113 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 = -1990.97583945 -1991.01945168 -1991.01945168 Force two-norm initial, final = 11.5087 5.09576e-11 Force max component initial, final = 10.9722 3.66048e-11 Final line search alpha, max atom move = 1 3.66048e-11 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0521 | 2.0521 | 2.0521 | 0.0 | 70.19 Neigh | 0.48792 | 0.48792 | 0.48792 | 0.0 | 16.69 Comm | 0.13254 | 0.13254 | 0.13254 | 0.0 | 4.53 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.04 Other | | 0.2495 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 218 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053279 -1991.7774 -1991.7774 -5764.6181 1127.6561 -36.841434 -18384.669 -1991.7774 0 1053300 -1991.8344 -1991.8344 239.79507 587.59908 726.83363 -595.04751 -1991.8344 0 1053400 -1991.8425 -1991.8425 71.326857 59.788254 -5.414655 159.60697 -1991.8425 0 1053500 -1991.8425 -1991.8425 4.0472854 16.397109 27.687461 -31.942714 -1991.8425 0 1053600 -1991.8425 -1991.8425 -0.18479336 0.026942564 -10.486825 9.9055022 -1991.8425 0 1053700 -1991.8425 -1991.8425 -0.53718816 -1.4020273 0.20647211 -0.41600929 -1991.8425 0 1053800 -1991.8425 -1991.8425 -0.097963898 -0.049661315 0.010327787 -0.25455817 -1991.8425 0 1053900 -1991.8425 -1991.8425 -0.35889857 -0.50392333 -0.33647478 -0.23629761 -1991.8425 0 1054000 -1991.8425 -1991.8425 -0.1649274 -0.12484665 -0.21688997 -0.15304556 -1991.8425 0 1054100 -1991.8425 -1991.8425 5.2665759e-05 -6.3788697e-05 6.6625743e-05 0.00015516023 -1991.8425 0 1054200 -1991.8425 -1991.8425 1.5508943e-06 -1.0704448e-05 -1.6338192e-05 3.1695324e-05 -1991.8425 0 1054265 -1991.8425 -1991.8425 1.6425642e-06 -2.5254081e-06 2.5216425e-06 4.9314582e-06 -1991.8425 0 Loop time of 2.41729 on 1 procs for 986 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 = -1991.77736466 -1991.84250762 -1991.84250762 Force two-norm initial, final = 13.9182 4.41142e-09 Force max component initial, final = 13.2725 3.56017e-09 Final line search alpha, max atom move = 1 3.56017e-09 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7934 | 1.7934 | 1.7934 | 0.0 | 74.19 Neigh | 0.25549 | 0.25549 | 0.25549 | 0.0 | 10.57 Comm | 0.10697 | 0.10697 | 0.10697 | 0.0 | 4.43 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.05 Other | | 0.26 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62565 ave 62565 max 62565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62565 Ave neighs/atom = 539.353 Neighbor list builds = 173 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054265 -1992.746 -1992.746 -6786.5067 1105.705 -12.34074 -21452.884 -1992.746 0 1054300 -1992.8314 -1992.8314 -2088.9511 -1746.7519 -197.77007 -4322.3315 -1992.8314 0 1054400 -1992.8368 -1992.8368 17.417036 43.077396 20.968261 -11.794549 -1992.8368 0 1054500 -1992.8369 -1992.8369 -21.7156 -67.82824 30.357037 -27.675596 -1992.8369 0 1054600 -1992.8369 -1992.8369 1.3900269 1.6229493 1.0091331 1.5379983 -1992.8369 0 1054700 -1992.8369 -1992.8369 -0.87142358 -1.4938997 -0.36790951 -0.75246157 -1992.8369 0 1054800 -1992.8369 -1992.8369 -0.073914052 -0.024422229 -0.19697029 -0.00034963462 -1992.8369 0 1054900 -1992.8369 -1992.8369 -0.023231898 0.0082782895 -0.017905001 -0.060068981 -1992.8369 0 1055000 -1992.8369 -1992.8369 -0.0025618482 -0.0080824112 -0.0091245037 0.0095213702 -1992.8369 0 1055100 -1992.8369 -1992.8369 3.2193029e-06 6.0103042e-06 1.1469551e-06 2.5006493e-06 -1992.8369 0 1055129 -1992.8369 -1992.8369 -3.9399339e-07 -3.1513015e-06 -1.9589558e-06 3.9282772e-06 -1992.8369 0 Loop time of 2.13897 on 1 procs for 864 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 = -1992.74599059 -1992.83688486 -1992.83688486 Force two-norm initial, final = 16.2419 4.01096e-09 Force max component initial, final = 15.4814 2.83484e-09 Final line search alpha, max atom move = 1 2.83484e-09 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5666 | 1.5666 | 1.5666 | 0.0 | 73.24 Neigh | 0.28536 | 0.28536 | 0.28536 | 0.0 | 13.34 Comm | 0.067909 | 0.067909 | 0.067909 | 0.0 | 3.17 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.05 Other | | 0.2178 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62565 ave 62565 max 62565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62565 Ave neighs/atom = 539.353 Neighbor list builds = 170 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055129 -1993.8889 -1993.8889 -7864.6073 820.89701 19.144678 -24433.864 -1993.8889 0 1055200 -1994.0062 -1994.0062 317.61941 1931.3101 -862.68084 -115.77106 -1994.0062 0 1055300 -1994.0095 -1994.0095 -44.23696 -93.291436 -4.6965592 -34.722884 -1994.0095 0 1055400 -1994.0095 -1994.0095 0.84980111 4.9087369 4.172134 -6.5314675 -1994.0095 0 1055500 -1994.0095 -1994.0095 -3.6062205 -1.1769789 -16.162653 6.5209701 -1994.0095 0 1055600 -1994.0095 -1994.0095 -3.7798712 -7.2608326 -3.8699133 -0.20886769 -1994.0095 0 1055700 -1994.0095 -1994.0095 0.29838031 1.4787815 -0.26032406 -0.32331655 -1994.0095 0 1055800 -1994.0095 -1994.0095 0.21526749 -0.18255603 0.25744279 0.5709157 -1994.0095 0 1055900 -1994.0095 -1994.0095 -0.093008348 -0.061620261 -0.18225493 -0.035149858 -1994.0095 0 1055966 -1994.0095 -1994.0095 -0.3065877 0.18394116 -0.2278653 -0.87583896 -1994.0095 0 Loop time of 2.27459 on 1 procs for 837 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.88888055 -1994.00949366 -1994.00949366 Force two-norm initial, final = 18.4948 0.000668812 Force max component initial, final = 17.6245 0.000631764 Final line search alpha, max atom move = 1 0.000631764 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6983 | 1.6983 | 1.6983 | 0.0 | 74.67 Neigh | 0.25603 | 0.25603 | 0.25603 | 0.0 | 11.26 Comm | 0.066856 | 0.066856 | 0.066856 | 0.0 | 2.94 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.04 Other | | 0.2522 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 204 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055966 -1995.209 -1995.209 -8920.5667 377.05937 155.51375 -27294.273 -1995.209 0 1056000 -1995.3531 -1995.3531 -1201.2969 -889.63615 -355.72019 -2358.5343 -1995.3531 0 1056100 -1995.3615 -1995.3615 -617.03885 3.8761264 -1395.7009 -459.29182 -1995.3615 0 1056200 -1995.3619 -1995.3619 4.555601 9.1267411 1.7487814 2.7912806 -1995.3619 0 1056300 -1995.3619 -1995.3619 2.4431285 2.6284911 0.1764506 4.524444 -1995.3619 0 1056400 -1995.3619 -1995.3619 0.24139956 0.23863279 0.16569032 0.31987558 -1995.3619 0 1056500 -1995.3619 -1995.3619 -0.0060071941 -0.015379774 -0.017182031 0.014540223 -1995.3619 0 1056557 -1995.3619 -1995.3619 -4.236603e-06 0.0082362282 -0.0032097263 -0.0050392117 -1995.3619 0 Loop time of 1.51329 on 1 procs for 591 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 = -1995.20902758 -1995.36189562 -1995.36189562 Force two-norm initial, final = 20.6541 7.3614e-06 Force max component initial, final = 19.6775 5.93382e-06 Final line search alpha, max atom move = 1 5.93382e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.018 | 1.018 | 1.018 | 0.0 | 67.27 Neigh | 0.28542 | 0.28542 | 0.28542 | 0.0 | 18.86 Comm | 0.069978 | 0.069978 | 0.069978 | 0.0 | 4.62 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.04 Other | | 0.1391 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 182 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056557 -1996.6978 -1996.6978 -9723.9264 -250.90954 395.3698 -29316.239 -1996.6978 0 1056600 -1996.8725 -1996.8725 -386.34661 -334.85931 -737.05719 -87.12333 -1996.8725 0 1056700 -1996.88 -1996.88 -403.3919 -781.67751 26.913356 -455.41156 -1996.88 0 1056800 -1996.8801 -1996.8801 -22.560695 -118.89207 -5.3825776 56.592562 -1996.8801 0 1056900 -1996.8801 -1996.8801 16.277005 20.169808 -66.376424 95.037632 -1996.8801 0 1057000 -1996.8801 -1996.8801 -0.76267227 -1.2634444 -1.0333383 0.008765924 -1996.8801 0 1057100 -1996.8801 -1996.8801 0.28221732 -0.33562159 0.71751253 0.46476101 -1996.8801 0 1057200 -1996.8801 -1996.8801 -0.0007974304 -0.0038198473 -0.012290795 0.013718351 -1996.8801 0 1057300 -1996.8801 -1996.8801 1.6286216e-05 1.4487778e-05 1.7747008e-05 1.6623862e-05 -1996.8801 0 1057384 -1996.8801 -1996.8801 -1.4146695e-07 3.1125063e-08 -2.3004145e-07 -2.2548447e-07 -1996.8801 0 Loop time of 1.73832 on 1 procs for 827 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 = -1996.69775687 -1996.88010884 -1996.88010884 Force two-norm initial, final = 22.2156 2.60487e-10 Force max component initial, final = 21.1228 1.65656e-10 Final line search alpha, max atom move = 1 1.65656e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2023 | 1.2023 | 1.2023 | 0.0 | 69.16 Neigh | 0.32421 | 0.32421 | 0.32421 | 0.0 | 18.65 Comm | 0.066402 | 0.066402 | 0.066402 | 0.0 | 3.82 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.05 Other | | 0.1443 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 260 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057384 -1998.3211 -1998.3211 -10342.494 -1200.6353 799.01434 -30625.862 -1998.3211 0 1057400 -1998.4932 -1998.4932 676.67033 1608.867 -3426.7884 3847.9324 -1998.4932 0 1057500 -1998.5244 -1998.5244 415.1417 617.80671 433.08293 194.53545 -1998.5244 0 1057600 -1998.5249 -1998.5249 60.968641 124.70057 6.5470128 51.658336 -1998.5249 0 1057700 -1998.525 -1998.525 -17.409069 -4.8310803 -27.326504 -20.069624 -1998.525 0 1057800 -1998.525 -1998.525 -6.1817259 -11.905048 -4.8079042 -1.8322255 -1998.525 0 1057894 -1998.525 -1998.525 -1.7759088 -2.2589494 -2.1125416 -0.95623532 -1998.525 0 Loop time of 1.71588 on 1 procs for 510 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.32106458 -1998.52497945 -1998.52497945 Force two-norm initial, final = 23.252 0.00236068 Force max component initial, final = 22.0528 0.00162537 Final line search alpha, max atom move = 1 0.00162537 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1387 | 1.1387 | 1.1387 | 0.0 | 66.37 Neigh | 0.3357 | 0.3357 | 0.3357 | 0.0 | 19.56 Comm | 0.065397 | 0.065397 | 0.065397 | 0.0 | 3.81 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.03 Other | | 0.1753 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 183 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057894 -2000.0093 -2000.0093 -10600.819 -2478.665 1291.7082 -30615.5 -2000.0093 0 1057900 -2000.1486 -2000.1486 -3340.482 -6998.8896 -2812.6997 -209.85669 -2000.1486 0 1058000 -2000.2161 -2000.2161 -171.87344 -286.53776 50.160919 -279.24347 -2000.2161 0 1058100 -2000.2164 -2000.2164 -45.268711 -13.519004 -28.008135 -94.278994 -2000.2164 0 1058200 -2000.2164 -2000.2164 7.134106 -53.618587 74.592727 0.42817804 -2000.2164 0 1058300 -2000.2164 -2000.2164 -0.22850855 0.38599973 0.87891899 -1.9504444 -2000.2164 0 1058400 -2000.2164 -2000.2164 -0.13480294 0.54828896 -0.83194658 -0.12075119 -2000.2164 0 1058500 -2000.2164 -2000.2164 -0.021848195 -0.075979366 -0.031300578 0.041735359 -2000.2164 0 1058525 -2000.2164 -2000.2164 0.032768698 0.019949468 -0.03069983 0.10905645 -2000.2164 0 Loop time of 1.60705 on 1 procs for 631 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 = -2000.00926053 -2000.21639385 -2000.21639385 Force two-norm initial, final = 23.3282 8.41848e-05 Force max component initial, final = 22.0313 7.84858e-05 Final line search alpha, max atom move = 1 7.84858e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0177 | 1.0177 | 1.0177 | 0.0 | 63.33 Neigh | 0.37614 | 0.37614 | 0.37614 | 0.0 | 23.41 Comm | 0.090253 | 0.090253 | 0.090253 | 0.0 | 5.62 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.04 Other | | 0.1221 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 177 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058525 -2001.6367 -2001.6367 -9933.5592 -3978.1617 2430.8182 -28253.334 -2001.6367 0 1058600 -2001.8137 -2001.8137 -82.56646 76.441261 -963.202 639.06136 -2001.8137 0 1058700 -2001.8175 -2001.8175 16.395628 23.917254 16.494707 8.7749234 -2001.8175 0 1058800 -2001.8175 -2001.8175 5.8053425 -18.957519 16.43713 19.936417 -2001.8175 0 1058900 -2001.8175 -2001.8175 17.004603 19.300523 17.207118 14.506167 -2001.8175 0 1059000 -2001.8175 -2001.8175 -0.24424361 -0.9536572 -0.6605849 0.88151126 -2001.8175 0 1059100 -2001.8175 -2001.8175 -0.32910793 -0.17366483 -0.69289363 -0.12076532 -2001.8175 0 1059200 -2001.8175 -2001.8175 -0.00067602935 -0.0082991999 -0.00017375631 0.0064448681 -2001.8175 0 1059300 -2001.8175 -2001.8175 9.0224815e-06 0.00010387558 -9.1515835e-05 1.4707701e-05 -2001.8175 0 1059400 -2001.8175 -2001.8175 3.2984501e-07 -9.4848907e-07 3.0061711e-06 -1.068147e-06 -2001.8175 0 1059500 -2001.8175 -2001.8175 2.1610939e-08 2.7190195e-08 2.6506762e-08 1.1135861e-08 -2001.8175 0 1059503 -2001.8175 -2001.8175 -1.3127462e-09 -1.9797828e-08 -3.3588461e-09 1.9218435e-08 -2001.8175 0 Loop time of 2.32954 on 1 procs for 978 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 = -2001.63674375 -2001.81754012 -2001.81754012 Force two-norm initial, final = 21.7419 3.52749e-11 Force max component initial, final = 20.3189 1.42289e-11 Final line search alpha, max atom move = 1 1.42289e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7681 | 1.7681 | 1.7681 | 0.0 | 75.90 Neigh | 0.28985 | 0.28985 | 0.28985 | 0.0 | 12.44 Comm | 0.067562 | 0.067562 | 0.067562 | 0.0 | 2.90 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.04 Other | | 0.2028 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 219 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059503 -2003.0224 -2003.0224 -8517.8219 -5666.7855 3649.6035 -23536.284 -2003.0224 0 1059600 -2003.1444 -2003.1444 -854.17728 -816.33641 -395.82516 -1350.3703 -2003.1444 0 1059700 -2003.1448 -2003.1448 -4.524507 -9.7942813 -5.4231804 1.6439406 -2003.1448 0 1059800 -2003.1449 -2003.1449 -14.571629 -28.786199 4.3524 -19.281088 -2003.1449 0 1059900 -2003.1449 -2003.1449 -6.2648361 -6.8180799 1.4595343 -13.435963 -2003.1449 0 1060000 -2003.1449 -2003.1449 -1.630757 -3.7683198 2.2608101 -3.3847613 -2003.1449 0 1060100 -2003.1449 -2003.1449 0.42295241 1.0888642 -0.6259028 0.80589587 -2003.1449 0 1060200 -2003.1449 -2003.1449 0.64055172 1.4201542 2.1294407 -1.6279398 -2003.1449 0 1060300 -2003.1449 -2003.1449 0.0041096477 -0.18198187 0.0085781276 0.18573268 -2003.1449 0 1060400 -2003.1449 -2003.1449 -0.11097018 -0.064831569 -0.13333779 -0.13474118 -2003.1449 0 1060500 -2003.1449 -2003.1449 -0.012901371 -0.011993053 -0.016792928 -0.0099181316 -2003.1449 0 1060600 -2003.1449 -2003.1449 -2.8334902e-05 -3.1953945e-05 -2.3676758e-05 -2.9374004e-05 -2003.1449 0 1060687 -2003.1449 -2003.1449 -1.050005e-07 -3.7219408e-07 -3.4565723e-07 4.0284981e-07 -2003.1449 0 Loop time of 2.91306 on 1 procs for 1184 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 = -2003.0223525 -2003.1448582 -2003.1448582 Force two-norm initial, final = 18.5387 4.93706e-10 Force max component initial, final = 16.917 2.89589e-10 Final line search alpha, max atom move = 1 2.89589e-10 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1501 | 2.1501 | 2.1501 | 0.0 | 73.81 Neigh | 0.33418 | 0.33418 | 0.33418 | 0.0 | 11.47 Comm | 0.11149 | 0.11149 | 0.11149 | 0.0 | 3.83 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0012672 | 0.0012672 | 0.0012672 | 0.0 | 0.04 Other | | 0.3158 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 236 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060687 -2003.9635 -2003.9635 -5934.3739 -7446.0927 5309.1707 -15666.2 -2003.9635 0 1060700 -2004.0069 -2004.0069 -4716.7161 -3870.9741 -3413.9972 -6865.1771 -2004.0069 0 1060800 -2004.0168 -2004.0168 110.41905 194.515 -129.27064 266.01281 -2004.0168 0 1060900 -2004.0171 -2004.0171 4.9230457 -15.876671 21.122422 9.5233866 -2004.0171 0 1061000 -2004.0171 -2004.0171 -2.9843244 -4.476895 -3.5571173 -0.91896099 -2004.0171 0 1061100 -2004.0171 -2004.0171 -2.2362222 -0.9584847 -4.0452304 -1.7049515 -2004.0171 0 1061200 -2004.0171 -2004.0171 0.032053585 -0.038904838 0.12475609 0.010309506 -2004.0171 0 1061300 -2004.0171 -2004.0171 -0.0020844913 -0.0026956956 -0.0033727452 -0.00018503327 -2004.0171 0 1061400 -2004.0171 -2004.0171 -1.5392228e-05 -6.9677492e-05 3.8666211e-05 -1.5165401e-05 -2004.0171 0 1061499 -2004.0171 -2004.0171 9.555507e-08 1.2682963e-07 4.5206929e-08 1.1462866e-07 -2004.0171 0 Loop time of 2.50339 on 1 procs for 812 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 = -2003.9634799 -2004.01710112 -2004.01710112 Force two-norm initial, final = 13.6068 1.74651e-10 Force max component initial, final = 11.2554 9.11079e-11 Final line search alpha, max atom move = 1 9.11079e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.887 | 1.887 | 1.887 | 0.0 | 75.38 Neigh | 0.26511 | 0.26511 | 0.26511 | 0.0 | 10.59 Comm | 0.089019 | 0.089019 | 0.089019 | 0.0 | 3.56 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.04 Other | | 0.2611 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 192 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061499 -2004.3323 -2004.3323 -2157.9115 -7654.5365 6945.5661 -5764.7641 -2004.3323 0 1061500 -2004.3339 -2004.3339 2303.4641 1210.6606 3003.9581 2695.7735 -2004.3339 0 1061600 -2004.3407 -2004.3407 -106.91635 -266.43744 -184.01009 129.69849 -2004.3407 0 1061700 -2004.3407 -2004.3407 2.7547473 4.2640067 0.82904897 3.1711863 -2004.3407 0 1061800 -2004.3407 -2004.3407 0.087007458 6.8571042 -9.518896 2.9228141 -2004.3407 0 1061900 -2004.3407 -2004.3407 0.47384962 0.78088778 0.098877691 0.54178338 -2004.3407 0 1062000 -2004.3407 -2004.3407 -0.043635207 -0.049644413 -0.025137228 -0.056123978 -2004.3407 0 1062100 -2004.3407 -2004.3407 0.0047533292 -0.046705669 0.048610232 0.012355425 -2004.3407 0 1062200 -2004.3407 -2004.3407 0.020302103 0.030948879 -0.00084232984 0.030799761 -2004.3407 0 1062300 -2004.3407 -2004.3407 6.9488261e-06 1.0957713e-05 7.0503305e-06 2.8384347e-06 -2004.3407 0 1062385 -2004.3407 -2004.3407 -1.9418875e-08 -3.3651279e-08 2.0774318e-08 -4.5379663e-08 -2004.3407 0 Loop time of 2.12 on 1 procs for 886 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 = -2004.33230076 -2004.34072684 -2004.34072684 Force two-norm initial, final = 8.62803 8.80074e-11 Force max component initial, final = 5.49784 3.25948e-11 Final line search alpha, max atom move = 1 3.25948e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6255 | 1.6255 | 1.6255 | 0.0 | 76.67 Neigh | 0.19701 | 0.19701 | 0.19701 | 0.0 | 9.29 Comm | 0.094506 | 0.094506 | 0.094506 | 0.0 | 4.46 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.04 Other | | 0.2018 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062385 -2004.1639 -2004.1639 1200.2342 -7586.6793 7939.1692 3248.2127 -2004.1639 0 1062400 -2004.1671 -2004.1671 -623.64388 -886.37347 -1174.5543 189.9961 -2004.1671 0 1062500 -2004.1675 -2004.1675 -8.6309748 4.2338846 -35.797045 5.6702362 -2004.1675 0 1062600 -2004.1675 -2004.1675 -3.1285497 -6.5924607 0.52500461 -3.3181932 -2004.1675 0 1062700 -2004.1675 -2004.1675 0.39263875 0.40394307 0.37046365 0.40350954 -2004.1675 0 1062800 -2004.1675 -2004.1675 0.0025747766 -0.36807874 0.23946191 0.13634116 -2004.1675 0 1062873 -2004.1675 -2004.1675 0.00089289279 0.0076380649 -0.00051631028 -0.0044430763 -2004.1675 0 Loop time of 1.14338 on 1 procs for 488 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 = -2004.16387051 -2004.16749497 -2004.16749497 Force two-norm initial, final = 8.26662 1.32807e-05 Force max component initial, final = 5.70171 5.48726e-06 Final line search alpha, max atom move = 1 5.48726e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90597 | 0.90597 | 0.90597 | 0.0 | 79.24 Neigh | 0.10443 | 0.10443 | 0.10443 | 0.0 | 9.13 Comm | 0.034863 | 0.034863 | 0.034863 | 0.0 | 3.05 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.05 Other | | 0.09747 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 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 : 1062873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062873 -2003.6354 -2003.6354 3666.5062 -6842.9342 8133.7737 9708.6792 -2003.6354 0 1062900 -2003.6535 -2003.6535 1150.7059 2765.3263 -169.06863 855.85986 -2003.6535 0 1063000 -2003.6553 -2003.6553 60.908612 67.101136 68.458962 47.165739 -2003.6553 0 1063100 -2003.6553 -2003.6553 -10.626119 -5.5337315 10.151363 -36.495988 -2003.6553 0 1063200 -2003.6553 -2003.6553 0.10596927 0.79447921 0.45721052 -0.93378194 -2003.6553 0 1063300 -2003.6553 -2003.6553 0.00059377608 -0.00069395732 0.00066790255 0.001807383 -2003.6553 0 1063400 -2003.6553 -2003.6553 0.00070212264 0.0011639445 0.00037179672 0.00057062668 -2003.6553 0 1063500 -2003.6553 -2003.6553 3.6116211e-05 2.0162923e-05 6.3448117e-05 2.4737593e-05 -2003.6553 0 1063595 -2003.6553 -2003.6553 2.0155755e-07 4.7770371e-07 -8.4847209e-09 1.3545366e-07 -2003.6553 0 Loop time of 1.71601 on 1 procs for 722 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 = -2003.63542087 -2003.6553197 -2003.6553197 Force two-norm initial, final = 10.6359 3.6215e-09 Force max component initial, final = 6.97289 7.41363e-10 Final line search alpha, max atom move = 1 7.41363e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2997 | 1.2997 | 1.2997 | 0.0 | 75.74 Neigh | 0.21556 | 0.21556 | 0.21556 | 0.0 | 12.56 Comm | 0.045968 | 0.045968 | 0.045968 | 0.0 | 2.68 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.04 Other | | 0.1538 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 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 : 1063595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063595 -2002.951 -2002.951 5143.4928 -5543.7253 7729.4659 13244.738 -2002.951 0 1063600 -2002.9714 -2002.9714 -8387.2967 -14356.246 1832.6563 -12638.3 -2002.9714 0 1063700 -2002.9846 -2002.9846 -27.502802 -55.187352 -36.829881 9.5088278 -2002.9846 0 1063800 -2002.9847 -2002.9847 -7.1971888 4.4998708 -24.241545 -1.8498926 -2002.9847 0 1063900 -2002.9847 -2002.9847 13.394702 22.824099 4.4004668 12.959539 -2002.9847 0 1064000 -2002.9847 -2002.9847 1.5142562 1.0861593 1.494419 1.9621902 -2002.9847 0 1064100 -2002.9847 -2002.9847 0.070866628 -0.023247239 0.09564906 0.14019806 -2002.9847 0 1064175 -2002.9847 -2002.9847 0.094385536 -0.34275189 0.12919354 0.49671496 -2002.9847 0 Loop time of 1.47468 on 1 procs for 580 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.95095628 -2002.98468015 -2002.98468015 Force two-norm initial, final = 12.1747 0.000447133 Force max component initial, final = 9.51406 0.000356786 Final line search alpha, max atom move = 1 0.000356786 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1283 | 1.1283 | 1.1283 | 0.0 | 76.51 Neigh | 0.17549 | 0.17549 | 0.17549 | 0.0 | 11.90 Comm | 0.053546 | 0.053546 | 0.053546 | 0.0 | 3.63 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.04 Other | | 0.1166 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 158 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064175 -2002.2612 -2002.2612 5350.2702 -4593.933 6667.0349 13977.709 -2002.2612 0 1064200 -2002.2933 -2002.2933 731.23503 -1593.5619 1712.6195 2074.6475 -2002.2933 0 1064300 -2002.297 -2002.297 44.873485 -54.845701 176.10787 13.358284 -2002.297 0 1064400 -2002.297 -2002.297 -6.795267 -15.381913 0.48935447 -5.4932422 -2002.297 0 1064500 -2002.297 -2002.297 -20.719092 -69.222724 17.448965 -10.383517 -2002.297 0 1064600 -2002.297 -2002.297 0.47638171 0.74618154 0.54234267 0.14062091 -2002.297 0 1064700 -2002.297 -2002.297 1.210058 1.2581943 1.5554161 0.8165637 -2002.297 0 1064800 -2002.297 -2002.297 -0.0089887628 -0.011373984 -0.010945306 -0.0046469984 -2002.297 0 1064900 -2002.297 -2002.297 -3.1869084e-05 0.0043694752 0.0025928214 -0.0070579038 -2002.297 0 1065000 -2002.297 -2002.297 -7.5659008e-07 -1.0007767e-06 -4.2479559e-07 -8.4419793e-07 -2002.297 0 1065100 -2002.297 -2002.297 6.8252846e-08 2.0435879e-09 7.4310188e-08 1.2840476e-07 -2002.297 0 1065181 -2002.297 -2002.297 -9.2265351e-08 -5.5536583e-08 -1.0648178e-07 -1.1477769e-07 -2002.297 0 Loop time of 2.47743 on 1 procs for 1006 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 = -2002.26115023 -2002.29703419 -2002.29703419 Force two-norm initial, final = 12.1005 1.23396e-10 Force max component initial, final = 10.0428 8.24625e-11 Final line search alpha, max atom move = 1 8.24625e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.988 | 1.988 | 1.988 | 0.0 | 80.24 Neigh | 0.15636 | 0.15636 | 0.15636 | 0.0 | 6.31 Comm | 0.11787 | 0.11787 | 0.11787 | 0.0 | 4.76 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.04 Other | | 0.214 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 156 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065181 -2001.6562 -2001.6562 4524.1167 -3645.5569 5197.2286 12020.679 -2001.6562 0 1065200 -2001.6805 -2001.6805 191.06 -246.88038 203.28755 616.77285 -2001.6805 0 1065300 -2001.6839 -2001.6839 -42.614173 -187.10668 405.18973 -345.92557 -2001.6839 0 1065400 -2001.6839 -2001.6839 -4.5290341 -5.1159825 4.1348832 -12.606003 -2001.6839 0 1065500 -2001.6839 -2001.6839 0.21199432 -2.4602579 0.34842011 2.7478208 -2001.6839 0 1065600 -2001.6839 -2001.6839 0.34678592 0.87314894 -0.32799261 0.49520142 -2001.6839 0 1065700 -2001.6839 -2001.6839 0.51779934 3.315046 -1.7226111 -0.039036906 -2001.6839 0 1065792 -2001.6839 -2001.6839 0.31845843 0.58572229 -0.029400279 0.39905327 -2001.6839 0 Loop time of 1.57828 on 1 procs for 611 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 = -2001.65616719 -2001.68393205 -2001.68393205 Force two-norm initial, final = 10.2306 0.000576189 Force max component initial, final = 8.63881 0.000421065 Final line search alpha, max atom move = 1 0.000421065 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0364 | 1.0364 | 1.0364 | 0.0 | 65.67 Neigh | 0.37053 | 0.37053 | 0.37053 | 0.0 | 23.48 Comm | 0.044264 | 0.044264 | 0.044264 | 0.0 | 2.80 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.04 Other | | 0.1263 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 170 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065792 -2001.181 -2001.181 3577.6631 -2610.7717 3830.858 9512.9028 -2001.181 0 1065800 -2001.193 -2001.193 1107.9219 1936.7452 20.867107 1366.1534 -2001.193 0 1065900 -2001.1983 -2001.1983 26.302663 24.566194 306.67971 -252.33791 -2001.1983 0 1066000 -2001.1984 -2001.1984 -8.7102506 -2.2852024 -8.3872674 -15.458282 -2001.1984 0 1066100 -2001.1984 -2001.1984 -1.7617615 -1.6298242 -1.9372997 -1.7181605 -2001.1984 0 1066200 -2001.1984 -2001.1984 -1.9832494 -1.0062007 -3.3954743 -1.5480732 -2001.1984 0 1066300 -2001.1984 -2001.1984 -0.055658823 0.19813105 -0.64395053 0.27884301 -2001.1984 0 1066400 -2001.1984 -2001.1984 0.021805043 0.031900063 0.017661837 0.015853228 -2001.1984 0 1066411 -2001.1984 -2001.1984 -0.012536071 -0.035412996 -0.050162414 0.047967197 -2001.1984 0 Loop time of 1.26395 on 1 procs for 619 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 = -2001.18097957 -2001.19840334 -2001.19840334 Force two-norm initial, final = 7.97304 5.77517e-05 Force max component initial, final = 6.83798 3.60621e-05 Final line search alpha, max atom move = 1 3.60621e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87612 | 0.87612 | 0.87612 | 0.0 | 69.32 Neigh | 0.21527 | 0.21527 | 0.21527 | 0.0 | 17.03 Comm | 0.05421 | 0.05421 | 0.05421 | 0.0 | 4.29 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.05 Other | | 0.1176 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 156 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066411 -2000.864 -2000.864 2513.3442 -1566.2838 2572.0576 6534.2587 -2000.864 0 1066500 -2000.872 -2000.872 4.8307228 -44.083427 172.96149 -114.38589 -2000.872 0 1066600 -2000.8721 -2000.8721 -4.6498543 -8.0215843 3.7537618 -9.6817403 -2000.8721 0 1066700 -2000.8721 -2000.8721 0.010667542 1.819671 -2.9018446 1.1141762 -2000.8721 0 1066800 -2000.8721 -2000.8721 0.0056730145 -0.0062743063 0.027594742 -0.0043013919 -2000.8721 0 1066900 -2000.8721 -2000.8721 -0.00029867054 -0.00059959637 0.020142885 -0.0204393 -2000.8721 0 1067000 -2000.8721 -2000.8721 0.0014466566 0.0010101266 0.0022901545 0.0010396887 -2000.8721 0 1067100 -2000.8721 -2000.8721 0.00041919857 0.00091431279 0.00014073789 0.00020254502 -2000.8721 0 1067200 -2000.8721 -2000.8721 1.4578109e-08 5.0225603e-07 -4.4271192e-07 -1.5809775e-08 -2000.8721 0 1067293 -2000.8721 -2000.8721 -1.1511577e-07 -3.7226848e-08 -4.8670069e-08 -2.5945038e-07 -2000.8721 0 Loop time of 1.73991 on 1 procs for 882 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 = -2000.86403571 -2000.87208616 -2000.87208616 Force two-norm initial, final = 5.41556 1.97069e-10 Force max component initial, final = 4.69769 1.86525e-10 Final line search alpha, max atom move = 1 1.86525e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3744 | 1.3744 | 1.3744 | 0.0 | 78.99 Neigh | 0.12183 | 0.12183 | 0.12183 | 0.0 | 7.00 Comm | 0.083698 | 0.083698 | 0.083698 | 0.0 | 4.81 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.05 Other | | 0.1589 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067293 -2000.7175 -2000.7175 1080.8258 -840.28711 1108.9246 2973.8399 -2000.7175 0 1067300 -2000.7188 -2000.7188 -162.58112 -113.04623 -375.41613 0.71901456 -2000.7188 0 1067400 -2000.7193 -2000.7193 25.447264 38.768862 31.144649 6.4282792 -2000.7193 0 1067500 -2000.7193 -2000.7193 -13.27079 -17.795745 -0.8844958 -21.132129 -2000.7193 0 1067599 -2000.7193 -2000.7193 0.15170473 0.23014147 -0.029688798 0.25466153 -2000.7193 0 Loop time of 0.675868 on 1 procs for 306 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 = -2000.71754986 -2000.71930827 -2000.71930827 Force two-norm initial, final = 2.47698 0.00027374 Force max component initial, final = 2.13825 0.000183105 Final line search alpha, max atom move = 1 0.000183105 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49316 | 0.49316 | 0.49316 | 0.0 | 72.97 Neigh | 0.11253 | 0.11253 | 0.11253 | 0.0 | 16.65 Comm | 0.022451 | 0.022451 | 0.022451 | 0.0 | 3.32 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.04 Other | | 0.04736 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 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 : 1067599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067599 -2000.7447 -2000.7447 -209.64873 24.272868 -182.64786 -470.5712 -2000.7447 0 1067600 -2000.7447 -2000.7447 65.524591 146.474 59.808654 -9.7088839 -2000.7447 0 1067700 -2000.7448 -2000.7448 0.64988044 -2.0247974 -0.19237701 4.1668158 -2000.7448 0 1067800 -2000.7448 -2000.7448 0.21970507 -0.17081707 1.0084385 -0.17850626 -2000.7448 0 1067900 -2000.7448 -2000.7448 0.13300901 0.14846386 -0.090493323 0.3410565 -2000.7448 0 1068000 -2000.7448 -2000.7448 -0.070967956 -0.048066494 -0.0124471 -0.15239027 -2000.7448 0 1068100 -2000.7448 -2000.7448 -0.000327707 -0.0011671169 -7.6805724e-05 0.00026080164 -2000.7448 0 1068200 -2000.7448 -2000.7448 -3.8932871e-07 -6.1838761e-06 8.944869e-06 -3.928979e-06 -2000.7448 0 1068300 -2000.7448 -2000.7448 -2.1255792e-08 1.0505781e-06 7.0610768e-08 -1.1849563e-06 -2000.7448 0 1068329 -2000.7448 -2000.7448 4.043291e-09 1.1650073e-08 5.0328308e-08 -4.9848508e-08 -2000.7448 0 Loop time of 1.23167 on 1 procs for 730 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 = -2000.74474439 -2000.74478309 -2000.74478309 Force two-norm initial, final = 0.378545 9.11061e-11 Force max component initial, final = 0.338367 3.61886e-11 Final line search alpha, max atom move = 1 3.61886e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98227 | 0.98227 | 0.98227 | 0.0 | 79.75 Neigh | 0.067484 | 0.067484 | 0.067484 | 0.0 | 5.48 Comm | 0.050632 | 0.050632 | 0.050632 | 0.0 | 4.11 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.06 Other | | 0.1304 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 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 : 1068329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068329 -2000.9447 -2000.9447 -1486.4994 874.06961 -1447.9104 -3885.6573 -2000.9447 0 1068400 -2000.9475 -2000.9475 30.250486 -31.431087 65.715732 56.466812 -2000.9475 0 1068500 -2000.9476 -2000.9476 -10.134699 -67.259067 33.67482 3.1801508 -2000.9476 0 1068600 -2000.9476 -2000.9476 3.2571189 4.1694026 -0.27249374 5.8744478 -2000.9476 0 1068700 -2000.9476 -2000.9476 -3.1788564 -5.7139002 -3.5074489 -0.31521999 -2000.9476 0 1068800 -2000.9476 -2000.9476 0.37792964 0.2284185 -2.6214069 3.5267773 -2000.9476 0 1068900 -2000.9476 -2000.9476 0.022515513 -0.15991663 0.045590312 0.18187286 -2000.9476 0 1069000 -2000.9476 -2000.9476 -0.18072222 -0.25927312 -0.15595145 -0.1269421 -2000.9476 0 1069100 -2000.9476 -2000.9476 0.00019087083 0.0013465389 0.0011307589 -0.0019046853 -2000.9476 0 1069200 -2000.9476 -2000.9476 6.1238306e-08 7.351785e-06 6.8375212e-06 -1.4005591e-05 -2000.9476 0 1069294 -2000.9476 -2000.9476 1.1489431e-10 8.6351263e-08 8.435222e-08 -1.703588e-07 -2000.9476 0 Loop time of 2.10935 on 1 procs for 965 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 = -2000.94471013 -2000.94762686 -2000.94762686 Force two-norm initial, final = 3.18842 2.12763e-10 Force max component initial, final = 2.79398 1.22498e-10 Final line search alpha, max atom move = 1 1.22498e-10 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6847 | 1.6847 | 1.6847 | 0.0 | 79.87 Neigh | 0.18033 | 0.18033 | 0.18033 | 0.0 | 8.55 Comm | 0.05901 | 0.05901 | 0.05901 | 0.0 | 2.80 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.05 Other | | 0.1841 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 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 : 1069294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069294 -2001.3116 -2001.3116 -2564.6092 1949.8838 -2681.1077 -6962.6037 -2001.3116 0 1069300 -2001.3182 -2001.3182 -513.02567 -797.60527 -797.76431 56.292572 -2001.3182 0 1069400 -2001.3213 -2001.3213 95.043816 154.01144 32.240242 98.879768 -2001.3213 0 1069500 -2001.3214 -2001.3214 9.7782808 5.8442242 26.394209 -2.9035908 -2001.3214 0 1069600 -2001.3214 -2001.3214 -1.9445608 0.53186685 -3.669967 -2.6955823 -2001.3214 0 1069700 -2001.3214 -2001.3214 -0.38241092 0.13548489 1.5866718 -2.8693895 -2001.3214 0 1069800 -2001.3214 -2001.3214 -0.032632598 -0.094450356 -0.52177893 0.51833149 -2001.3214 0 1069885 -2001.3214 -2001.3214 -0.099805705 -0.53836561 0.6385388 -0.39959031 -2001.3214 0 Loop time of 1.19221 on 1 procs for 591 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 = -2001.31158829 -2001.32135643 -2001.32135643 Force two-norm initial, final = 5.80248 0.000773977 Force max component initial, final = 5.00609 0.000459058 Final line search alpha, max atom move = 1 0.000459058 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80797 | 0.80797 | 0.80797 | 0.0 | 67.77 Neigh | 0.2215 | 0.2215 | 0.2215 | 0.0 | 18.58 Comm | 0.040315 | 0.040315 | 0.040315 | 0.0 | 3.38 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.020118 | 0.020118 | 0.020118 | 0.0 | 1.69 Other | | 0.1021 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62597 ave 62597 max 62597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62597 Ave neighs/atom = 539.629 Neighbor list builds = 144 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069885 -2001.8297 -2001.8297 -3554.0784 2760.6093 -3858.7983 -9564.0463 -2001.8297 0 1069900 -2001.8456 -2001.8456 214.55743 -234.82878 644.03553 234.46555 -2001.8456 0 1070000 -2001.8487 -2001.8487 23.869331 5.0341551 65.14681 1.4270268 -2001.8487 0 1070100 -2001.8488 -2001.8488 -10.271786 -8.8536775 -9.2574033 -12.704278 -2001.8488 0 1070200 -2001.8488 -2001.8488 -5.7603956 -13.355085 1.6880703 -5.6141718 -2001.8488 0 1070300 -2001.8488 -2001.8488 -0.39408132 -0.90245756 1.0691681 -1.3489546 -2001.8488 0 1070400 -2001.8488 -2001.8488 -0.064277881 0.0083439805 0.0009651109 -0.20214274 -2001.8488 0 1070500 -2001.8488 -2001.8488 -0.1691716 -0.22821137 -0.45839771 0.1790943 -2001.8488 0 1070600 -2001.8488 -2001.8488 -0.013923566 -0.10345593 -0.22399593 0.28568116 -2001.8488 0 1070646 -2001.8488 -2001.8488 0.0359297 0.048246475 0.036387799 0.023154828 -2001.8488 0 Loop time of 1.85815 on 1 procs for 761 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 = -2001.82972378 -2001.84880776 -2001.84880776 Force two-norm initial, final = 8.03767 4.7471e-05 Force max component initial, final = 6.87562 3.46758e-05 Final line search alpha, max atom move = 1 3.46758e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3455 | 1.3455 | 1.3455 | 0.0 | 72.41 Neigh | 0.27437 | 0.27437 | 0.27437 | 0.0 | 14.77 Comm | 0.068225 | 0.068225 | 0.068225 | 0.0 | 3.67 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.04 Other | | 0.1692 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62581 ave 62581 max 62581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62581 Ave neighs/atom = 539.491 Neighbor list builds = 162 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070646 -2002.465 -2002.465 -4341.0995 3570.7829 -5032.1199 -11561.962 -2002.465 0 1070700 -2002.4925 -2002.4925 65.207094 -113.91899 118.53133 191.00894 -2002.4925 0 1070800 -2002.4934 -2002.4934 21.338359 49.706854 -35.836003 50.144225 -2002.4934 0 1070900 -2002.4934 -2002.4934 -26.755449 -44.854613 -32.385872 -3.0258626 -2002.4934 0 1071000 -2002.4934 -2002.4934 1.7323946 1.0458454 2.4653015 1.6860367 -2002.4934 0 1071100 -2002.4934 -2002.4934 -0.068602763 -0.062374966 -0.071285288 -0.072148034 -2002.4934 0 1071200 -2002.4934 -2002.4934 0.0047295008 0.0053278277 0.0042127562 0.0046479185 -2002.4934 0 1071300 -2002.4934 -2002.4934 -0.00050692125 0.0015081638 -0.0017364065 -0.0012925211 -2002.4934 0 1071400 -2002.4934 -2002.4934 -7.6345554e-06 1.0324401e-06 2.4053341e-05 -4.7989447e-05 -2002.4934 0 1071439 -2002.4934 -2002.4934 7.0223908e-08 -1.8872336e-08 1.0678944e-07 1.2275462e-07 -2002.4934 0 Loop time of 1.67209 on 1 procs for 793 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 = -2002.46497724 -2002.49339984 -2002.49339984 Force two-norm initial, final = 9.85515 1.39381e-10 Force max component initial, final = 8.31046 8.8237e-11 Final line search alpha, max atom move = 1 8.8237e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3151 | 1.3151 | 1.3151 | 0.0 | 78.65 Neigh | 0.16559 | 0.16559 | 0.16559 | 0.0 | 9.90 Comm | 0.053032 | 0.053032 | 0.053032 | 0.0 | 3.17 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.05 Other | | 0.1373 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62645 ave 62645 max 62645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62645 Ave neighs/atom = 540.043 Neighbor list builds = 160 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071439 -2003.1593 -2003.1593 -4835.6566 4459.6267 -6135.3372 -12831.259 -2003.1593 0 1071500 -2003.1924 -2003.1924 -80.614783 376.84571 105.48651 -724.17657 -2003.1924 0 1071600 -2003.1932 -2003.1932 -66.530913 -122.25226 44.840007 -122.18049 -2003.1932 0 1071700 -2003.1932 -2003.1932 5.8139522 5.2956103 6.3039478 5.8422985 -2003.1932 0 1071800 -2003.1932 -2003.1932 22.810882 22.906891 36.699322 8.8264337 -2003.1932 0 1071900 -2003.1932 -2003.1932 -1.1985213 -0.99449145 -0.090987862 -2.5100847 -2003.1932 0 1072000 -2003.1932 -2003.1932 -0.14797592 -0.14005154 -0.17274968 -0.13112653 -2003.1932 0 1072100 -2003.1932 -2003.1932 0.00018336428 -0.0080541403 0.048988724 -0.040384491 -2003.1932 0 1072200 -2003.1932 -2003.1932 3.8610876e-05 3.3226185e-05 6.8731494e-05 1.387495e-05 -2003.1932 0 1072259 -2003.1932 -2003.1932 8.5506007e-07 1.5028038e-06 1.4945268e-06 -4.3215041e-07 -2003.1932 0 Loop time of 2.29345 on 1 procs for 820 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 = -2003.15926506 -2003.19323495 -2003.19323495 Force two-norm initial, final = 11.1603 1.55996e-09 Force max component initial, final = 9.22082 1.07952e-09 Final line search alpha, max atom move = 1 1.07952e-09 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7895 | 1.7895 | 1.7895 | 0.0 | 78.03 Neigh | 0.21034 | 0.21034 | 0.21034 | 0.0 | 9.17 Comm | 0.077535 | 0.077535 | 0.077535 | 0.0 | 3.38 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.04 Other | | 0.2149 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 196 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072259 -2003.8146 -2003.8146 -4324.0875 5559.2138 -7062.046 -11469.43 -2003.8146 0 1072300 -2003.8425 -2003.8425 19.727315 -123.22002 -136.79337 319.19534 -2003.8425 0 1072400 -2003.8437 -2003.8437 44.88973 -50.276694 2.7947387 182.15115 -2003.8437 0 1072500 -2003.8438 -2003.8438 9.6252126 -25.019909 79.583333 -25.687786 -2003.8438 0 1072600 -2003.8438 -2003.8438 1.3903556 1.0187043 1.3729304 1.7794322 -2003.8438 0 1072700 -2003.8438 -2003.8438 -0.74062898 -1.4357623 -0.46538183 -0.32074284 -2003.8438 0 1072800 -2003.8438 -2003.8438 -0.0097957614 0.017454009 -0.19427974 0.14743845 -2003.8438 0 1072900 -2003.8438 -2003.8438 0.030816825 0.097996587 0.0014277208 -0.0069738326 -2003.8438 0 1073000 -2003.8438 -2003.8438 -0.0055099692 0.00099587798 -0.012570068 -0.0049557173 -2003.8438 0 1073100 -2003.8438 -2003.8438 -0.00037374783 -0.00030492622 -0.00021802253 -0.00059829473 -2003.8438 0 1073200 -2003.8438 -2003.8438 -1.9282409e-06 -1.817692e-06 -3.2974831e-06 -6.6954748e-07 -2003.8438 0 1073300 -2003.8438 -2003.8438 -1.1415219e-07 -1.9778575e-07 -1.1449622e-07 -3.0174603e-08 -2003.8438 0 1073324 -2003.8438 -2003.8438 -1.0379647e-07 -1.4171609e-07 -1.7895021e-07 9.2768833e-09 -2003.8438 0 Loop time of 2.56649 on 1 procs for 1065 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 = -2003.81457925 -2003.8437701 -2003.8437701 Force two-norm initial, final = 10.8665 1.68954e-10 Force max component initial, final = 8.24025 1.28561e-10 Final line search alpha, max atom move = 1 1.28561e-10 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8188 | 1.8188 | 1.8188 | 0.0 | 70.87 Neigh | 0.3525 | 0.3525 | 0.3525 | 0.0 | 13.73 Comm | 0.11265 | 0.11265 | 0.11265 | 0.0 | 4.39 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.04 Other | | 0.2812 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 166 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073324 -2004.2767 -2004.2767 -2989.6956 6626.0142 -7650.0187 -7945.0824 -2004.2767 0 1073400 -2004.2912 -2004.2912 -53.530938 -56.921114 -83.421055 -20.250644 -2004.2912 0 1073500 -2004.2915 -2004.2915 4.0061834 -7.4931735 -13.122893 32.634617 -2004.2915 0 1073600 -2004.2915 -2004.2915 10.265485 2.6411778 2.1893521 25.965925 -2004.2915 0 1073700 -2004.2915 -2004.2915 -0.89347276 -0.23551434 -0.63337635 -1.8115276 -2004.2915 0 1073800 -2004.2915 -2004.2915 0.25162859 0.088903498 0.21907146 0.44691081 -2004.2915 0 1073900 -2004.2915 -2004.2915 -0.0051480356 0.0015965007 0.0034945451 -0.020535153 -2004.2915 0 1074000 -2004.2915 -2004.2915 5.2410817e-05 0.0011189169 -0.0015942892 0.00063260478 -2004.2915 0 1074100 -2004.2915 -2004.2915 -4.0804595e-07 3.4450103e-06 -1.3011629e-06 -3.3679853e-06 -2004.2915 0 1074136 -2004.2915 -2004.2915 3.6417942e-08 1.036523e-07 -1.0935317e-07 1.149547e-07 -2004.2915 0 Loop time of 2.36603 on 1 procs for 812 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 = -2004.27669603 -2004.29149592 -2004.29149592 Force two-norm initial, final = 9.46286 1.37489e-10 Force max component initial, final = 5.707 8.25763e-11 Final line search alpha, max atom move = 1 8.25763e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6176 | 1.6176 | 1.6176 | 0.0 | 68.37 Neigh | 0.30725 | 0.30725 | 0.30725 | 0.0 | 12.99 Comm | 0.15446 | 0.15446 | 0.15446 | 0.0 | 6.53 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.04 Other | | 0.2856 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 160 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074136 -2004.3545 -2004.3545 -421.00755 7598.9349 -7683.9552 -1178.0023 -2004.3545 0 1074200 -2004.3563 -2004.3563 -76.449933 -160.73764 65.366036 -133.97819 -2004.3563 0 1074300 -2004.3563 -2004.3563 1.1625481 7.0037246 -1.1995026 -2.3165776 -2004.3563 0 1074400 -2004.3563 -2004.3563 -0.56719371 1.7276397 0.34260738 -3.7718282 -2004.3563 0 1074500 -2004.3563 -2004.3563 -0.09567519 0.19225227 -0.38458804 -0.0946898 -2004.3563 0 1074532 -2004.3563 -2004.3563 0.13672864 0.13533459 0.16722254 0.1076288 -2004.3563 0 Loop time of 0.783823 on 1 procs for 396 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 = -2004.35454931 -2004.35631144 -2004.35631144 Force two-norm initial, final = 7.81337 0.000240432 Force max component initial, final = 5.51867 0.00012013 Final line search alpha, max atom move = 1 0.00012013 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59634 | 0.59634 | 0.59634 | 0.0 | 76.08 Neigh | 0.079885 | 0.079885 | 0.079885 | 0.0 | 10.19 Comm | 0.024886 | 0.024886 | 0.024886 | 0.0 | 3.17 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.05 Other | | 0.08221 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 64 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074532 -2003.8817 -2003.8817 3254.6433 8107.0694 -7016.4988 8673.3593 -2003.8817 0 1074600 -2003.8978 -2003.8978 159.99987 5.2742166 130.37411 344.35128 -2003.8978 0 1074700 -2003.898 -2003.898 16.728016 -5.7001112 49.702796 6.1813635 -2003.898 0 1074800 -2003.898 -2003.898 5.9257475 8.3973184 10.691338 -1.3114136 -2003.898 0 1074900 -2003.898 -2003.898 -5.7217325 -4.6649648 -10.456398 -2.0438345 -2003.898 0 1075000 -2003.898 -2003.898 -0.10655631 -0.035630955 -0.059557949 -0.22448004 -2003.898 0 1075100 -2003.898 -2003.898 -0.002227283 0.0010657376 -0.0038745349 -0.0038730517 -2003.898 0 1075200 -2003.898 -2003.898 -0.00021100091 1.1126268e-06 -0.00056854064 -6.5574714e-05 -2003.898 0 1075300 -2003.898 -2003.898 -1.8524178e-08 7.1770652e-07 -6.8900199e-07 -8.4277068e-08 -2003.898 0 1075325 -2003.898 -2003.898 1.5858869e-07 5.8515179e-08 2.2098963e-07 1.9626127e-07 -2003.898 0 Loop time of 1.55712 on 1 procs for 793 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 = -2003.88173599 -2003.89802025 -2003.89802025 Force two-norm initial, final = 10.1523 3.25492e-10 Force max component initial, final = 6.22915 1.58777e-10 Final line search alpha, max atom move = 1 1.58777e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1812 | 1.1812 | 1.1812 | 0.0 | 75.86 Neigh | 0.16444 | 0.16444 | 0.16444 | 0.0 | 10.56 Comm | 0.06818 | 0.06818 | 0.06818 | 0.0 | 4.38 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.05 Other | | 0.1424 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 140 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075325 -2002.8228 -2002.8228 7304.4313 7730.3661 -5770.9303 19953.858 -2002.8228 0 1075400 -2002.8974 -2002.8974 -339.28499 472.97489 -1352.3567 -138.47317 -2002.8974 0 1075500 -2002.8983 -2002.8983 -61.71801 17.901776 -118.89821 -84.157594 -2002.8983 0 1075600 -2002.8984 -2002.8984 -4.8975334 -47.440704 16.980875 15.767229 -2002.8984 0 1075700 -2002.8984 -2002.8984 1.8822591 3.9059908 0.45874372 1.2820429 -2002.8984 0 1075800 -2002.8984 -2002.8984 -1.4651822 -5.4813276 1.3954445 -0.30966343 -2002.8984 0 1075871 -2002.8984 -2002.8984 -0.83829966 -1.3516876 0.26359266 -1.4268041 -2002.8984 0 Loop time of 1.24091 on 1 procs for 546 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 = -2002.82280914 -2002.8983698 -2002.8983698 Force two-norm initial, final = 16.7188 0.0015218 Force max component initial, final = 14.3327 0.00102476 Final line search alpha, max atom move = 1 0.00102476 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82406 | 0.82406 | 0.82406 | 0.0 | 66.41 Neigh | 0.28602 | 0.28602 | 0.28602 | 0.0 | 23.05 Comm | 0.044021 | 0.044021 | 0.044021 | 0.0 | 3.55 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.05 Other | | 0.08607 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 244 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075871 -2001.3202 -2001.3202 10865.013 6592.4525 -4180.778 30183.363 -2001.3202 0 1075900 -2001.4659 -2001.4659 1510.3421 2350.6967 1215.3996 964.92989 -2001.4659 0 1076000 -2001.479 -2001.479 28.028095 16.539847 95.557503 -28.013065 -2001.479 0 1076100 -2001.4793 -2001.4793 0.4143097 62.608788 -39.034719 -22.331141 -2001.4793 0 1076200 -2001.4794 -2001.4794 7.0172863 7.8257228 4.8730798 8.3530564 -2001.4794 0 1076300 -2001.4794 -2001.4794 -0.1054843 -0.11190638 -0.01533997 -0.18920655 -2001.4794 0 1076400 -2001.4794 -2001.4794 -0.52507997 -0.92990411 -0.23593633 -0.40939948 -2001.4794 0 1076500 -2001.4794 -2001.4794 -0.042659058 0.012496185 -0.14520871 0.0047353555 -2001.4794 0 1076600 -2001.4794 -2001.4794 -0.0064260335 -0.039818786 0.048160554 -0.027619869 -2001.4794 0 1076700 -2001.4794 -2001.4794 -1.7030981e-06 -8.0596401e-07 -4.0907984e-07 -3.8942504e-06 -2001.4794 0 1076800 -2001.4794 -2001.4794 -2.5303846e-07 -3.7094552e-07 -4.7111664e-07 8.2946784e-08 -2001.4794 0 1076815 -2001.4794 -2001.4794 1.023406e-07 1.2662758e-07 6.2742344e-08 1.1765187e-07 -2001.4794 0 Loop time of 1.66642 on 1 procs for 944 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 = -2001.32020238 -2001.47935275 -2001.47935275 Force two-norm initial, final = 23.6533 1.37021e-10 Force max component initial, final = 21.6873 9.10279e-11 Final line search alpha, max atom move = 1 9.10279e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2208 | 1.2208 | 1.2208 | 0.0 | 73.26 Neigh | 0.22404 | 0.22404 | 0.22404 | 0.0 | 13.44 Comm | 0.070822 | 0.070822 | 0.070822 | 0.0 | 4.25 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.06 Other | | 0.1495 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 195 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 : 1076815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076815 -1999.6089 -1999.6089 12927.919 4768.7673 -2764.9673 36779.957 -1999.6089 0 1076900 -1999.8285 -1999.8285 -1152.1646 -1605.5807 -743.00116 -1107.9118 -1999.8285 0 1077000 -1999.8327 -1999.8327 -182.76659 -202.84341 57.60414 -403.06048 -1999.8327 0 1077100 -1999.8333 -1999.8333 -2.5864102 5.3221444 -16.311207 3.2298318 -1999.8333 0 1077200 -1999.8333 -1999.8333 -0.22148034 -0.90147805 0.0070245426 0.2300125 -1999.8333 0 1077300 -1999.8333 -1999.8333 -0.49074945 -0.54072415 -0.32779559 -0.60372862 -1999.8333 0 1077400 -1999.8333 -1999.8333 0.039912916 0.046009675 0.024985128 0.048743946 -1999.8333 0 1077500 -1999.8333 -1999.8333 8.1036885e-05 -0.00040625291 0.0010227499 -0.0003733863 -1999.8333 0 1077587 -1999.8333 -1999.8333 -1.5049676e-06 -7.5580225e-07 -2.1605797e-06 -1.5985209e-06 -1999.8333 0 Loop time of 1.33525 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 = -1999.6089033 -1999.83331415 -1999.83331415 Force two-norm initial, final = 28.2513 2.02813e-09 Force max component initial, final = 26.4395 1.55409e-09 Final line search alpha, max atom move = 1 1.55409e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97052 | 0.97052 | 0.97052 | 0.0 | 72.68 Neigh | 0.19206 | 0.19206 | 0.19206 | 0.0 | 14.38 Comm | 0.052527 | 0.052527 | 0.052527 | 0.0 | 3.93 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.06 Other | | 0.1192 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 188 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077587 -1997.8879 -1997.8879 13558.682 2960.8093 -1661.7525 39376.99 -1997.8879 0 1077600 -1998.093 -1998.093 -98.718806 -8965.1866 219.45011 8449.5801 -1998.093 0 1077700 -1998.1354 -1998.1354 -43.83447 89.770104 -305.90318 84.629669 -1998.1354 0 1077800 -1998.1367 -1998.1367 -28.50196 -5.0897656 38.205056 -118.62117 -1998.1367 0 1077900 -1998.1368 -1998.1368 -71.099987 -69.079783 -85.529248 -58.69093 -1998.1368 0 1078000 -1998.1368 -1998.1368 -66.666686 -80.689443 -28.83708 -90.473536 -1998.1368 0 1078100 -1998.1368 -1998.1368 0.41741955 0.59050539 -0.11980358 0.78155683 -1998.1368 0 1078200 -1998.1368 -1998.1368 -0.075741431 -0.039608717 -0.12575761 -0.061857968 -1998.1368 0 1078300 -1998.1368 -1998.1368 -9.5915703e-05 0.00096974416 0.0010930633 -0.0023505545 -1998.1368 0 1078400 -1998.1368 -1998.1368 -1.9397571e-07 1.0309957e-06 -2.7630459e-07 -1.3366183e-06 -1998.1368 0 1078500 -1998.1368 -1998.1368 -1.3678151e-09 -6.5357079e-09 -1.918901e-08 2.1621273e-08 -1998.1368 0 1078511 -1998.1368 -1998.1368 -7.4100738e-08 -3.3356968e-08 -1.7584445e-07 -1.3100791e-08 -1998.1368 0 Loop time of 1.65302 on 1 procs for 924 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 = -1997.88790724 -1998.1367775 -1998.1367775 Force two-norm initial, final = 30.0195 1.31593e-10 Force max component initial, final = 28.3227 1.26557e-10 Final line search alpha, max atom move = 1 1.26557e-10 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.19 | 1.19 | 1.19 | 0.0 | 71.99 Neigh | 0.24844 | 0.24844 | 0.24844 | 0.0 | 15.03 Comm | 0.065217 | 0.065217 | 0.065217 | 0.0 | 3.95 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.02 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.06 Other | | 0.1481 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 238 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078511 -1996.2755 -1996.2755 12961.399 1053.0394 -927.43228 38758.591 -1996.2755 0 1078600 -1996.5099 -1996.5099 -585.49321 -154.47182 -814.02152 -787.9863 -1996.5099 0 1078700 -1996.5122 -1996.5122 394.75401 441.13041 304.71555 438.41607 -1996.5122 0 1078800 -1996.5123 -1996.5123 -12.783366 -10.828181 -15.880892 -11.641026 -1996.5123 0 1078900 -1996.5123 -1996.5123 -4.2087411 -4.5962476 -4.1996094 -3.8303664 -1996.5123 0 1079000 -1996.5123 -1996.5123 1.4271307 1.914708 0.96555358 1.4011305 -1996.5123 0 1079100 -1996.5123 -1996.5123 0.82979989 0.04217148 1.8462555 0.60097272 -1996.5123 0 1079200 -1996.5123 -1996.5123 0.09300366 0.16310067 -0.039268379 0.15517869 -1996.5123 0 1079300 -1996.5123 -1996.5123 -0.0010272929 0.0015953758 -0.0025211815 -0.0021560728 -1996.5123 0 1079400 -1996.5123 -1996.5123 -0.00019259654 -0.00023197598 -0.00055148706 0.00020567341 -1996.5123 0 1079500 -1996.5123 -1996.5123 -5.087067e-06 1.2072135e-06 -5.2542925e-06 -1.1214122e-05 -1996.5123 0 1079600 -1996.5123 -1996.5123 -9.062801e-08 1.3158063e-07 -2.1981098e-07 -1.8365368e-07 -1996.5123 0 1079692 -1996.5123 -1996.5123 -9.2436007e-08 -9.1414373e-08 -4.3988317e-08 -1.4190533e-07 -1996.5123 0 Loop time of 1.9554 on 1 procs for 1181 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 = -1996.27552138 -1996.51228128 -1996.51228128 Force two-norm initial, final = 29.4459 1.42087e-10 Force max component initial, final = 27.8956 1.02126e-10 Final line search alpha, max atom move = 1 1.02126e-10 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5149 | 1.5149 | 1.5149 | 0.0 | 77.47 Neigh | 0.1768 | 0.1768 | 0.1768 | 0.0 | 9.04 Comm | 0.073667 | 0.073667 | 0.073667 | 0.0 | 3.77 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.06 Other | | 0.1886 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 172 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079692 -1994.8216 -1994.8216 12015.255 52.54545 -433.34671 36426.567 -1994.8216 0 1079700 -1994.969 -1994.969 -11687.027 -16777.087 -20071.128 1787.135 -1994.969 0 1079800 -1995.0261 -1995.0261 851.90607 1012.8065 1017.3906 525.52109 -1995.0261 0 1079900 -1995.0279 -1995.0279 26.610631 57.872923 -30.87635 52.835321 -1995.0279 0 1080000 -1995.0279 -1995.0279 -6.4397922 3.7280349 -16.011501 -7.0359106 -1995.0279 0 1080100 -1995.0279 -1995.0279 -11.440003 2.5906471 -12.145227 -24.76543 -1995.0279 0 1080200 -1995.0279 -1995.0279 1.1401869 1.8651749 2.2810586 -0.72567288 -1995.0279 0 1080300 -1995.0279 -1995.0279 0.45636263 -0.45242977 0.41041901 1.4110987 -1995.0279 0 1080400 -1995.0279 -1995.0279 -0.0015558783 0.009208105 -0.024446435 0.010570695 -1995.0279 0 1080500 -1995.0279 -1995.0279 0.0003787199 -0.001259317 0.0017840186 0.00061145813 -1995.0279 0 1080600 -1995.0279 -1995.0279 3.5723306e-06 4.1801115e-06 2.3195771e-06 4.2173032e-06 -1995.0279 0 1080700 -1995.0279 -1995.0279 1.358201e-07 -3.018101e-07 5.1390103e-07 1.9536937e-07 -1995.0279 0 1080800 -1995.0279 -1995.0279 -8.2890805e-08 -1.4536459e-07 8.2099364e-08 -1.8540719e-07 -1995.0279 0 1080826 -1995.0279 -1995.0279 -8.0768259e-09 -9.0282611e-08 -4.9957754e-08 1.1600989e-07 -1995.0279 0 Loop time of 2.30997 on 1 procs for 1134 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 = -1994.82163629 -1995.02792265 -1995.02792265 Force two-norm initial, final = 27.6259 1.16961e-10 Force max component initial, final = 26.2337 8.35449e-11 Final line search alpha, max atom move = 1 8.35449e-11 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7237 | 1.7237 | 1.7237 | 0.0 | 74.62 Neigh | 0.31668 | 0.31668 | 0.31668 | 0.0 | 13.71 Comm | 0.074989 | 0.074989 | 0.074989 | 0.0 | 3.25 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.01 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.05 Other | | 0.193 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 257 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080826 -1993.5471 -1993.5471 10736.455 -625.99055 -159.0817 32994.438 -1993.5471 0 1080900 -1993.7133 -1993.7133 245.74043 394.97617 474.04871 -131.80358 -1993.7133 0 1081000 -1993.7156 -1993.7156 61.146075 75.000823 40.89582 67.541582 -1993.7156 0 1081100 -1993.7156 -1993.7156 0.75208429 17.480701 -0.47212283 -14.752325 -1993.7156 0 1081200 -1993.7157 -1993.7157 -11.099287 -12.65034 -14.826917 -5.8206037 -1993.7157 0 1081300 -1993.7157 -1993.7157 -0.010081698 0.010747503 -0.042469827 0.0014772309 -1993.7157 0 1081400 -1993.7157 -1993.7157 0.0030352113 0.0047339951 -0.0014160099 0.0057876487 -1993.7157 0 1081500 -1993.7157 -1993.7157 -1.718569e-05 -4.4574924e-05 6.3841883e-08 -7.0459873e-06 -1993.7157 0 1081600 -1993.7157 -1993.7157 -4.7511719e-07 -5.3407229e-07 -4.0681527e-07 -4.84464e-07 -1993.7157 0 1081681 -1993.7157 -1993.7157 2.7225593e-08 6.8142858e-08 7.0009924e-09 6.5329284e-09 -1993.7157 0 Loop time of 1.81045 on 1 procs for 855 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 = -1993.54712049 -1993.71565639 -1993.71565639 Force two-norm initial, final = 24.9958 6.16904e-11 Force max component initial, final = 23.7765 4.91373e-11 Final line search alpha, max atom move = 1 4.91373e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3027 | 1.3027 | 1.3027 | 0.0 | 71.96 Neigh | 0.25046 | 0.25046 | 0.25046 | 0.0 | 13.83 Comm | 0.066912 | 0.066912 | 0.066912 | 0.0 | 3.70 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.05 Other | | 0.1892 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62458 ave 62458 max 62458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62458 Ave neighs/atom = 538.431 Neighbor list builds = 201 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081681 -1993.815 -1993.815 -727.81409 -171.21055 266.74193 -2278.9737 -1993.815 0 1081700 -1993.8158 -1993.8158 -59.946246 -143.20339 -72.623145 35.987799 -1993.8158 0 1081800 -1993.8159 -1993.8159 -6.9714922 -11.498875 -5.5577294 -3.8578722 -1993.8159 0 1081900 -1993.8159 -1993.8159 1.8561515 2.5450171 -0.38280755 3.406245 -1993.8159 0 1082000 -1993.8159 -1993.8159 1.5014093 0.55930626 2.3246909 1.6202307 -1993.8159 0 1082100 -1993.8159 -1993.8159 1.4719689 0.5632205 1.2550909 2.5975953 -1993.8159 0 1082200 -1993.8159 -1993.8159 -0.0025111522 0.0067126222 0.023528569 -0.037774648 -1993.8159 0 1082300 -1993.8159 -1993.8159 0.00569587 0.0003531026 0.011898282 0.0048362248 -1993.8159 0 1082400 -1993.8159 -1993.8159 -3.3787304e-06 -0.0007640723 0.00013936389 0.00061457222 -1993.8159 0 1082500 -1993.8159 -1993.8159 -1.9170112e-08 5.9953402e-08 -7.1559371e-08 -4.5904367e-08 -1993.8159 0 1082558 -1993.8159 -1993.8159 4.673311e-08 3.5193053e-08 6.1624353e-08 4.3381925e-08 -1993.8159 0 Loop time of 1.64653 on 1 procs for 877 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 = -1993.81495274 -1993.81588802 -1993.81588802 Force two-norm initial, final = 1.74022 7.60962e-11 Force max component initial, final = 1.64322 4.44311e-11 Final line search alpha, max atom move = 1 4.44311e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2946 | 1.2946 | 1.2946 | 0.0 | 78.63 Neigh | 0.12225 | 0.12225 | 0.12225 | 0.0 | 7.42 Comm | 0.059563 | 0.059563 | 0.059563 | 0.0 | 3.62 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.06 Other | | 0.169 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 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 : 1082558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082558 -1992.5551 -1992.5551 9264.5911 -1093.7762 -19.539575 28907.089 -1992.5551 0 1082600 -1992.68 -1992.68 86.13647 130.14905 169.12345 -40.863093 -1992.68 0 1082700 -1992.6845 -1992.6845 -24.994975 -28.821533 -17.111341 -29.05205 -1992.6845 0 1082800 -1992.6845 -1992.6845 -8.6704606 -14.160596 -22.788825 10.93804 -1992.6845 0 1082900 -1992.6845 -1992.6845 -14.543414 1.4084775 -33.027227 -12.011491 -1992.6845 0 1083000 -1992.6845 -1992.6845 -2.4011542 -1.0421103 -1.7206279 -4.4407243 -1992.6845 0 1083100 -1992.6845 -1992.6845 -0.042222108 -0.19344749 0.0074016453 0.059379519 -1992.6845 0 1083190 -1992.6845 -1992.6845 0.01007283 -0.0011610844 -0.034899944 0.066279519 -1992.6845 0 Loop time of 1.36734 on 1 procs for 632 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 = -1992.55512784 -1992.68452646 -1992.68452646 Force two-norm initial, final = 21.8893 5.61497e-05 Force max component initial, final = 20.8421 4.77873e-05 Final line search alpha, max atom move = 1 4.77873e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91808 | 0.91808 | 0.91808 | 0.0 | 67.14 Neigh | 0.2711 | 0.2711 | 0.2711 | 0.0 | 19.83 Comm | 0.067783 | 0.067783 | 0.067783 | 0.0 | 4.96 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.05 Other | | 0.1096 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62482 ave 62482 max 62482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62482 Ave neighs/atom = 538.638 Neighbor list builds = 225 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083190 -1991.6348 -1991.6348 7753.3531 -1380.927 49.44361 24591.543 -1991.6348 0 1083200 -1991.7109 -1991.7109 1793.1183 3693.5278 -1450.2811 3136.1081 -1991.7109 0 1083300 -1991.7293 -1991.7293 -106.73822 -240.29708 -94.8309 14.913327 -1991.7293 0 1083400 -1991.7296 -1991.7296 -44.111756 -10.215474 -40.954778 -81.165016 -1991.7296 0 1083500 -1991.7296 -1991.7296 -0.24497863 -20.905951 12.519759 7.6512564 -1991.7296 0 1083600 -1991.7296 -1991.7296 -1.1824004 -7.9474925 11.405558 -7.0052663 -1991.7296 0 1083700 -1991.7296 -1991.7296 0.24010796 0.26219436 0.084255759 0.37387377 -1991.7296 0 1083800 -1991.7296 -1991.7296 0.099692974 0.087126166 0.45275652 -0.24080376 -1991.7296 0 1083900 -1991.7296 -1991.7296 -0.27851953 -0.31521593 -0.28061662 -0.23972605 -1991.7296 0 1084000 -1991.7296 -1991.7296 0.00064131361 0.0016347725 -0.0010678291 0.0013569975 -1991.7296 0 1084100 -1991.7296 -1991.7296 3.0451106e-07 7.4036857e-07 -3.0105661e-07 4.7422123e-07 -1991.7296 0 1084173 -1991.7296 -1991.7296 3.2384711e-08 4.9380898e-09 2.9679113e-08 6.2536929e-08 -1991.7296 0 Loop time of 1.95527 on 1 procs for 983 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 = -1991.63484756 -1991.72960493 -1991.72960493 Force two-norm initial, final = 18.6288 1.4403e-10 Force max component initial, final = 17.7396 4.51122e-11 Final line search alpha, max atom move = 1 4.51122e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.493 | 1.493 | 1.493 | 0.0 | 76.36 Neigh | 0.2136 | 0.2136 | 0.2136 | 0.0 | 10.92 Comm | 0.074859 | 0.074859 | 0.074859 | 0.0 | 3.83 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.05 Other | | 0.1725 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62482 ave 62482 max 62482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62482 Ave neighs/atom = 538.638 Neighbor list builds = 186 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084173 -1990.8779 -1990.8779 6337.5581 -1452.8316 109.29622 20356.21 -1990.8779 0 1084200 -1990.9393 -1990.9393 -594.51684 -1183.9789 -528.99332 -70.578343 -1990.9393 0 1084300 -1990.9435 -1990.9435 -108.79564 -250.53577 -28.279034 -47.572128 -1990.9435 0 1084400 -1990.9436 -1990.9436 -40.514275 -83.47975 -16.89038 -21.172694 -1990.9436 0 1084500 -1990.9436 -1990.9436 7.2632496 8.0622032 3.9130394 9.814506 -1990.9436 0 1084600 -1990.9436 -1990.9436 -1.1136413 1.3236027 2.3504197 -7.0149464 -1990.9436 0 1084700 -1990.9436 -1990.9436 0.36592328 0.49659543 0.21395561 0.38721881 -1990.9436 0 1084800 -1990.9436 -1990.9436 0.16719862 0.29025418 -0.34797763 0.55931933 -1990.9436 0 1084900 -1990.9436 -1990.9436 0.021423298 0.023911926 0.019194481 0.021163488 -1990.9436 0 1084921 -1990.9436 -1990.9436 0.0054630282 0.014791173 -0.00073579411 0.0023337055 -1990.9436 0 Loop time of 1.56801 on 1 procs for 748 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 = -1990.87786043 -1990.94356935 -1990.94356935 Force two-norm initial, final = 15.4273 1.46216e-05 Force max component initial, final = 14.6909 1.06791e-05 Final line search alpha, max atom move = 1 1.06791e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1088 | 1.1088 | 1.1088 | 0.0 | 70.71 Neigh | 0.2431 | 0.2431 | 0.2431 | 0.0 | 15.50 Comm | 0.053199 | 0.053199 | 0.053199 | 0.0 | 3.39 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.05 Other | | 0.162 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62474 ave 62474 max 62474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62474 Ave neighs/atom = 538.569 Neighbor list builds = 200 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084921 -1990.2756 -1990.2756 5034.8824 -1288.6216 138.96632 16254.302 -1990.2756 0 1085000 -1990.3176 -1990.3176 -43.446159 -31.565444 -0.96106212 -97.811972 -1990.3176 0 1085100 -1990.318 -1990.318 23.670217 -7.5052011 7.7503257 70.765528 -1990.318 0 1085200 -1990.318 -1990.318 -14.097786 15.829531 -12.641899 -45.48099 -1990.318 0 1085300 -1990.318 -1990.318 -7.2706797 -21.113261 9.9098183 -10.608597 -1990.318 0 1085400 -1990.318 -1990.318 -1.1241064 -1.2382768 -0.062276391 -2.071766 -1990.318 0 1085500 -1990.318 -1990.318 -0.0022808972 -0.0015450621 -0.007900928 0.0026032985 -1990.318 0 1085600 -1990.318 -1990.318 0.0027676065 0.0014534505 0.0040712464 0.0027781226 -1990.318 0 1085700 -1990.318 -1990.318 -1.1736776e-07 -5.1689316e-07 8.5483843e-07 -6.9004854e-07 -1990.318 0 1085752 -1990.318 -1990.318 5.1556552e-08 -1.0465957e-07 -2.4000711e-07 4.9933634e-07 -1990.318 0 Loop time of 1.61017 on 1 procs for 831 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 = -1990.27557006 -1990.31801477 -1990.31801477 Force two-norm initial, final = 12.3205 5.45082e-10 Force max component initial, final = 11.735 3.60504e-10 Final line search alpha, max atom move = 1 3.60504e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2134 | 1.2134 | 1.2134 | 0.0 | 75.36 Neigh | 0.18134 | 0.18134 | 0.18134 | 0.0 | 11.26 Comm | 0.072907 | 0.072907 | 0.072907 | 0.0 | 4.53 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.05 Other | | 0.1415 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 164 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085752 -1989.8198 -1989.8198 3714.3949 -1081.356 4.5451907 12219.996 -1989.8198 0 1085800 -1989.8436 -1989.8436 -717.96798 -965.91444 -432.62502 -755.36448 -1989.8436 0 1085900 -1989.8444 -1989.8444 -4.8337454 6.5617772 -4.8026948 -16.260319 -1989.8444 0 1086000 -1989.8444 -1989.8444 -4.2602557 -3.0923167 -3.0129948 -6.6754556 -1989.8444 0 1086100 -1989.8444 -1989.8444 0.34423161 -3.7502625 9.3485163 -4.565559 -1989.8444 0 1086200 -1989.8444 -1989.8444 -0.45954619 -0.45802579 -0.97693721 0.056324438 -1989.8444 0 1086300 -1989.8444 -1989.8444 -0.48340733 -0.74330548 -0.46250094 -0.24441559 -1989.8444 0 1086400 -1989.8444 -1989.8444 -0.37421968 -0.46087247 -0.89969885 0.23791227 -1989.8444 0 1086500 -1989.8444 -1989.8444 0.13860211 -0.23675097 0.44436487 0.20819243 -1989.8444 0 1086600 -1989.8444 -1989.8444 -2.957421e-05 -0.00010419019 4.7468906e-05 -3.2001347e-05 -1989.8444 0 1086700 -1989.8444 -1989.8444 5.1100368e-07 9.3761617e-09 6.8264842e-07 8.4098645e-07 -1989.8444 0 1086800 -1989.8444 -1989.8444 -5.6632611e-08 3.6910731e-08 -2.7299092e-08 -1.7950947e-07 -1989.8444 0 1086870 -1989.8444 -1989.8444 3.4668677e-09 -4.5115427e-08 -1.1055192e-08 6.6571222e-08 -1989.8444 0 Loop time of 2.10972 on 1 procs for 1118 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 = -1989.8198297 -1989.84444848 -1989.84444848 Force two-norm initial, final = 9.26951 7.16496e-11 Force max component initial, final = 8.8251 4.8077e-11 Final line search alpha, max atom move = 1 4.8077e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6737 | 1.6737 | 1.6737 | 0.0 | 79.33 Neigh | 0.15353 | 0.15353 | 0.15353 | 0.0 | 7.28 Comm | 0.076591 | 0.076591 | 0.076591 | 0.0 | 3.63 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.0011985 | 0.0011985 | 0.0011985 | 0.0 | 0.06 Other | | 0.2044 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62442 ave 62442 max 62442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62442 Ave neighs/atom = 538.293 Neighbor list builds = 124 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086870 -1989.5043 -1989.5043 2526.4002 -837.98228 40.105053 8377.0779 -1989.5043 0 1086900 -1989.5152 -1989.5152 -1175.8848 -827.58865 -271.14031 -2428.9254 -1989.5152 0 1087000 -1989.5161 -1989.5161 148.90691 184.35012 -106.84142 369.21203 -1989.5161 0 1087100 -1989.5161 -1989.5161 -6.045285 13.13215 -18.231217 -13.036788 -1989.5161 0 1087200 -1989.5161 -1989.5161 -0.034157096 -25.223904 4.8053716 20.316061 -1989.5161 0 1087300 -1989.5161 -1989.5161 0.23156713 0.66075909 -0.098294044 0.13223635 -1989.5161 0 1087400 -1989.5161 -1989.5161 0.050336988 0.10504469 0.10418068 -0.05821441 -1989.5161 0 1087500 -1989.5161 -1989.5161 0.037481643 -0.068576265 -0.021646457 0.20266765 -1989.5161 0 1087600 -1989.5161 -1989.5161 0.0010327675 -0.017757075 0.0043261562 0.016529221 -1989.5161 0 1087700 -1989.5161 -1989.5161 6.1638992e-06 6.1478595e-06 2.8599779e-05 -1.6255941e-05 -1989.5161 0 1087800 -1989.5161 -1989.5161 1.0862011e-07 1.2003175e-07 1.8747075e-07 1.8357824e-08 -1989.5161 0 1087812 -1989.5161 -1989.5161 6.9961966e-08 3.6510001e-08 1.6250077e-08 1.5712582e-07 -1989.5161 0 Loop time of 1.77169 on 1 procs for 942 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 = -1989.50429122 -1989.5161031 -1989.5161031 Force two-norm initial, final = 6.36306 1.56122e-10 Force max component initial, final = 6.05124 1.13501e-10 Final line search alpha, max atom move = 1 1.13501e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3783 | 1.3783 | 1.3783 | 0.0 | 77.80 Neigh | 0.16776 | 0.16776 | 0.16776 | 0.0 | 9.47 Comm | 0.065914 | 0.065914 | 0.065914 | 0.0 | 3.72 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.05 Other | | 0.1585 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62458 ave 62458 max 62458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62458 Ave neighs/atom = 538.431 Neighbor list builds = 158 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087812 -1989.3245 -1989.3245 1393.8685 -484.65397 -43.638924 4709.8983 -1989.3245 0 1087900 -1989.3284 -1989.3284 22.38854 -69.613249 105.2108 31.568069 -1989.3284 0 1088000 -1989.3284 -1989.3284 -7.8636158 -1.5450053 -17.730055 -4.3157877 -1989.3284 0 1088100 -1989.3284 -1989.3284 0.4017657 0.030651073 1.3496487 -0.17500264 -1989.3284 0 1088200 -1989.3284 -1989.3284 1.013374 1.017626 0.51123751 1.5112584 -1989.3284 0 1088300 -1989.3284 -1989.3284 0.040618957 0.044264004 0.042937496 0.03465537 -1989.3284 0 1088400 -1989.3284 -1989.3284 0.015136743 0.007960569 0.0038909627 0.033558697 -1989.3284 0 1088500 -1989.3284 -1989.3284 0.010657026 0.01868528 0.0024610709 0.010824727 -1989.3284 0 1088600 -1989.3284 -1989.3284 6.1979622e-06 0.00016643444 -0.0001588806 1.1040052e-05 -1989.3284 0 1088700 -1989.3284 -1989.3284 -2.9741746e-08 -1.6782457e-09 -6.1565018e-08 -2.5981975e-08 -1989.3284 0 1088716 -1989.3284 -1989.3284 -9.6230158e-09 7.8324919e-07 3.4917824e-07 -1.1612965e-06 -1989.3284 0 Loop time of 1.61438 on 1 procs for 904 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 = -1989.32453695 -1989.32838663 -1989.32838663 Force two-norm initial, final = 3.58118 1.04892e-09 Force max component initial, final = 3.40279 8.39009e-10 Final line search alpha, max atom move = 1 8.39009e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2809 | 1.2809 | 1.2809 | 0.0 | 79.35 Neigh | 0.12359 | 0.12359 | 0.12359 | 0.0 | 7.66 Comm | 0.069098 | 0.069098 | 0.069098 | 0.0 | 4.28 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.06 Other | | 0.1396 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62402 ave 62402 max 62402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62402 Ave neighs/atom = 537.948 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 : 1088716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088716 -1989.278 -1989.278 484.82749 78.279731 18.81207 1357.3907 -1989.278 0 1088800 -1989.2783 -1989.2783 35.664893 29.843918 106.24738 -29.096616 -1989.2783 0 1088900 -1989.2783 -1989.2783 -2.3600407 -2.6679497 -0.90898864 -3.5031837 -1989.2783 0 1089000 -1989.2783 -1989.2783 0.10309007 0.39395545 1.0149044 -1.0995896 -1989.2783 0 1089100 -1989.2783 -1989.2783 0.093845254 0.45264094 0.22081706 -0.39192224 -1989.2783 0 1089200 -1989.2783 -1989.2783 -0.0017911035 0.0010012043 -0.0057088087 -0.00066570608 -1989.2783 0 1089300 -1989.2783 -1989.2783 1.2811287e-05 -0.00042890096 0.00016972878 0.00029760604 -1989.2783 0 1089400 -1989.2783 -1989.2783 4.1826482e-05 6.7397916e-05 9.7300488e-05 -3.9218957e-05 -1989.2783 0 1089500 -1989.2783 -1989.2783 2.5039765e-06 3.3431942e-06 3.221981e-06 9.4675439e-07 -1989.2783 0 1089600 -1989.2783 -1989.2783 -1.4776654e-07 -2.5036105e-07 -6.3116673e-08 -1.298219e-07 -1989.2783 0 1089700 -1989.2783 -1989.2783 5.0160142e-08 -7.2553157e-08 2.169218e-08 2.013414e-07 -1989.2783 0 1089712 -1989.2783 -1989.2783 1.9083775e-08 3.9950885e-08 -1.3990467e-08 3.1290906e-08 -1989.2783 0 Loop time of 1.5863 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.27796471 -1989.27826697 -1989.27826697 Force two-norm initial, final = 1.02375 4.27687e-11 Force max component initial, final = 0.980772 2.8867e-11 Final line search alpha, max atom move = 1 2.8867e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2614 | 1.2614 | 1.2614 | 0.0 | 79.52 Neigh | 0.11308 | 0.11308 | 0.11308 | 0.0 | 7.13 Comm | 0.058382 | 0.058382 | 0.058382 | 0.0 | 3.68 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.06 Other | | 0.1522 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62382 ave 62382 max 62382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62382 Ave neighs/atom = 537.776 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089712 -1989.3627 -1989.3627 -635.41871 207.88242 -2.0201267 -2112.1184 -1989.3627 0 1089800 -1989.3635 -1989.3635 27.847983 34.376438 33.452142 15.715369 -1989.3635 0 1089900 -1989.3635 -1989.3635 1.5206915 -1.8278378 4.6432218 1.7466905 -1989.3635 0 1090000 -1989.3635 -1989.3635 1.0616289 5.4811431 0.091671471 -2.387928 -1989.3635 0 1090100 -1989.3635 -1989.3635 -3.3128613e-05 -0.030417094 0.018364965 0.011952744 -1989.3635 0 1090200 -1989.3635 -1989.3635 0.00083616486 0.00067730466 0.0027219354 -0.0008907455 -1989.3635 0 1090300 -1989.3635 -1989.3635 -4.0506589e-06 -1.7490896e-06 -8.5929746e-06 -1.8099124e-06 -1989.3635 0 1090310 -1989.3635 -1989.3635 8.564732e-07 6.4678193e-06 1.7807914e-07 -4.0764789e-06 -1989.3635 0 Loop time of 1.04786 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.3627305 -1989.36352266 -1989.36352266 Force two-norm initial, final = 1.60399 5.56492e-09 Force max component initial, final = 1.52614 4.6732e-09 Final line search alpha, max atom move = 1 4.6732e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79101 | 0.79101 | 0.79101 | 0.0 | 75.49 Neigh | 0.11755 | 0.11755 | 0.11755 | 0.0 | 11.22 Comm | 0.039979 | 0.039979 | 0.039979 | 0.0 | 3.82 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.06 Other | | 0.09857 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62397 ave 62397 max 62397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62397 Ave neighs/atom = 537.905 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090310 -1989.5808 -1989.5808 -1646.8609 506.53053 -8.3291235 -5438.7841 -1989.5808 0 1090400 -1989.5861 -1989.5861 142.23885 216.19934 18.509494 192.00771 -1989.5861 0 1090500 -1989.5861 -1989.5861 2.4340132 5.5666531 0.32004704 1.4153395 -1989.5861 0 1090600 -1989.5861 -1989.5861 -1.472993 -0.31298958 -3.033078 -1.0729114 -1989.5861 0 1090700 -1989.5861 -1989.5861 0.33500198 0.21844267 0.51320369 0.27335958 -1989.5861 0 1090800 -1989.5861 -1989.5861 0.055215783 0.1043528 0.026220903 0.035073649 -1989.5861 0 1090900 -1989.5861 -1989.5861 0.0153272 -0.015920776 0.025902569 0.035999807 -1989.5861 0 1091000 -1989.5861 -1989.5861 0.016633337 0.029509982 -0.036217023 0.056607053 -1989.5861 0 1091100 -1989.5861 -1989.5861 -4.2200247e-06 1.8033248e-06 -9.2249725e-06 -5.2384263e-06 -1989.5861 0 1091161 -1989.5861 -1989.5861 4.4641613e-06 -2.4863604e-06 -6.9303312e-07 1.6571877e-05 -1989.5861 0 Loop time of 1.37714 on 1 procs for 851 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 = -1989.58080876 -1989.58613768 -1989.58613768 Force two-norm initial, final = 4.12651 1.21748e-08 Force max component initial, final = 3.9297 1.19737e-08 Final line search alpha, max atom move = 1 1.19737e-08 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0819 | 1.0819 | 1.0819 | 0.0 | 78.56 Neigh | 0.11508 | 0.11508 | 0.11508 | 0.0 | 8.36 Comm | 0.050552 | 0.050552 | 0.050552 | 0.0 | 3.67 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.06 Other | | 0.1285 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62437 ave 62437 max 62437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62437 Ave neighs/atom = 538.25 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 : 1091161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091161 -1989.936 -1989.936 -2783.4588 630.08014 -170.72706 -8809.7294 -1989.936 0 1091200 -1989.9492 -1989.9492 -191.805 -453.12602 -26.238277 -96.050702 -1989.9492 0 1091300 -1989.9501 -1989.9501 4.350929 11.712812 -16.806291 18.146266 -1989.9501 0 1091400 -1989.9501 -1989.9501 -17.552526 -15.417123 -34.447718 -2.7927392 -1989.9501 0 1091500 -1989.9501 -1989.9501 -1.9899407 -1.4784549 -2.1924127 -2.2989546 -1989.9501 0 1091600 -1989.9501 -1989.9501 0.71090153 1.2497319 -1.5161332 2.399106 -1989.9501 0 1091700 -1989.9501 -1989.9501 0.010967609 0.0079644367 0.011593501 0.013344889 -1989.9501 0 1091800 -1989.9501 -1989.9501 8.8270195e-05 -0.00012084633 0.00015539758 0.00023025934 -1989.9501 0 1091833 -1989.9501 -1989.9501 -8.5099496e-05 0.00012932788 -0.00051075267 0.0001261263 -1989.9501 0 Loop time of 1.13807 on 1 procs for 672 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.93599065 -1989.95008765 -1989.95008765 Force two-norm initial, final = 6.67034 4.50937e-07 Force max component initial, final = 6.3646 3.68932e-07 Final line search alpha, max atom move = 1 3.68932e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85155 | 0.85155 | 0.85155 | 0.0 | 74.82 Neigh | 0.13813 | 0.13813 | 0.13813 | 0.0 | 12.14 Comm | 0.043781 | 0.043781 | 0.043781 | 0.0 | 3.85 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.06 Other | | 0.1038 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62461 ave 62461 max 62461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62461 Ave neighs/atom = 538.457 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091833 -1990.4337 -1990.4337 -3605.033 1005.5441 34.681158 -11855.324 -1990.4337 0 1091900 -1990.4597 -1990.4597 217.18582 150.314 180.46251 320.78094 -1990.4597 0 1092000 -1990.4603 -1990.4603 2.4313977 2.4958653 21.656938 -16.85861 -1990.4603 0 1092100 -1990.4603 -1990.4603 2.8054265 2.6694163 6.7418193 -0.99495614 -1990.4603 0 1092200 -1990.4603 -1990.4603 3.0316796 4.0051691 4.9006144 0.18925523 -1990.4603 0 1092246 -1990.4603 -1990.4603 0.52887263 1.0748597 -0.91473305 1.4264912 -1990.4603 0 Loop time of 0.780981 on 1 procs for 413 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.43365443 -1990.46031985 -1990.46031985 Force two-norm initial, final = 8.99553 0.00180428 Force max component initial, final = 8.56327 0.00103037 Final line search alpha, max atom move = 1 0.00103037 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51984 | 0.51984 | 0.51984 | 0.0 | 66.56 Neigh | 0.16492 | 0.16492 | 0.16492 | 0.0 | 21.12 Comm | 0.031996 | 0.031996 | 0.031996 | 0.0 | 4.10 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.05 Other | | 0.06374 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 162 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092246 -1991.081 -1991.081 -4700.9268 1127.5479 -65.034454 -15165.294 -1991.081 0 1092300 -1991.1229 -1991.1229 -971.27043 -2111.1187 -835.23284 32.540229 -1991.1229 0 1092400 -1991.1248 -1991.1248 72.954405 467.05466 -219.56775 -28.623698 -1991.1248 0 1092500 -1991.1249 -1991.1249 24.418418 49.446422 2.4605307 21.348302 -1991.1249 0 1092600 -1991.1249 -1991.1249 -3.8046937 -6.0339882 -1.8210161 -3.5590769 -1991.1249 0 1092700 -1991.1249 -1991.1249 -0.15192111 -0.46230513 0.42920136 -0.42265956 -1991.1249 0 1092740 -1991.1249 -1991.1249 0.058241301 -0.3887714 -0.24850241 0.81199772 -1991.1249 0 Loop time of 0.901039 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.08096766 -1991.1249139 -1991.1249139 Force two-norm initial, final = 11.4925 0.000711561 Force max component initial, final = 10.9513 0.000586366 Final line search alpha, max atom move = 1 0.000586366 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59271 | 0.59271 | 0.59271 | 0.0 | 65.78 Neigh | 0.20023 | 0.20023 | 0.20023 | 0.0 | 22.22 Comm | 0.037081 | 0.037081 | 0.037081 | 0.0 | 4.12 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.05 Other | | 0.07044 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 196 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 : 1092740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092740 -1991.8864 -1991.8864 -5782.9218 1123.7758 -77.398041 -18395.143 -1991.8864 0 1092800 -1991.9492 -1991.9492 -603.25985 -1524.5638 -209.91969 -75.296072 -1991.9492 0 1092900 -1991.9518 -1991.9518 70.302175 -112.94438 251.14381 72.707096 -1991.9518 0 1093000 -1991.9518 -1991.9518 -25.287955 4.5865864 -54.536375 -25.914077 -1991.9518 0 1093100 -1991.9519 -1991.9519 -0.48146043 17.596732 -18.891217 -0.14989594 -1991.9519 0 1093200 -1991.9519 -1991.9519 3.6448223 13.47324 -7.7432444 5.2044712 -1991.9519 0 1093300 -1991.9519 -1991.9519 -0.2995432 -0.36978545 -0.51316744 -0.015676693 -1991.9519 0 1093400 -1991.9519 -1991.9519 -0.023205344 0.049454617 0.094528181 -0.21359883 -1991.9519 0 1093478 -1991.9519 -1991.9519 -0.0023662353 -0.0056696329 -0.0029812791 0.0015522063 -1991.9519 0 Loop time of 1.32584 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 = -1991.8863597 -1991.9518525 -1991.9518525 Force two-norm initial, final = 13.9291 1.39575e-05 Force max component initial, final = 13.2794 4.0911e-06 Final line search alpha, max atom move = 1 4.0911e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91504 | 0.91504 | 0.91504 | 0.0 | 69.02 Neigh | 0.24654 | 0.24654 | 0.24654 | 0.0 | 18.59 Comm | 0.052689 | 0.052689 | 0.052689 | 0.0 | 3.97 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.05 Other | | 0.1107 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 240 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093478 -1992.8583 -1992.8583 -6777.5625 1142.1872 -2.5028666 -21472.372 -1992.8583 0 1093500 -1992.9382 -1992.9382 560.9299 683.97683 464.32167 534.49121 -1992.9382 0 1093600 -1992.9492 -1992.9492 -103.23842 -147.02771 103.3764 -266.06396 -1992.9492 0 1093700 -1992.9495 -1992.9495 9.2305019 -156.41067 36.647113 147.45506 -1992.9495 0 1093800 -1992.9496 -1992.9496 8.5888908 16.630726 5.4162812 3.7196649 -1992.9496 0 1093900 -1992.9496 -1992.9496 -1.1849694 -2.8155532 1.5890339 -2.328389 -1992.9496 0 1094000 -1992.9496 -1992.9496 0.0018435546 -0.24768041 -0.11997585 0.37318692 -1992.9496 0 1094100 -1992.9496 -1992.9496 0.01412669 0.022189011 0.022478392 -0.0022873324 -1992.9496 0 1094200 -1992.9496 -1992.9496 -4.5815892e-06 6.423793e-06 -2.4292111e-05 4.1235506e-06 -1992.9496 0 1094300 -1992.9496 -1992.9496 1.3506443e-07 -2.7989884e-07 -4.7085488e-07 1.155947e-06 -1992.9496 0 1094332 -1992.9496 -1992.9496 7.840852e-08 3.5132646e-08 1.1515721e-07 8.4935702e-08 -1992.9496 0 Loop time of 1.48575 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 = -1992.85832238 -1992.94956782 -1992.94956782 Force two-norm initial, final = 16.2589 1.4142e-10 Force max component initial, final = 15.4947 8.30645e-11 Final line search alpha, max atom move = 1 8.30645e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0928 | 1.0928 | 1.0928 | 0.0 | 73.55 Neigh | 0.20152 | 0.20152 | 0.20152 | 0.0 | 13.56 Comm | 0.05702 | 0.05702 | 0.05702 | 0.0 | 3.84 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.06 Other | | 0.1334 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62581 ave 62581 max 62581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62581 Ave neighs/atom = 539.491 Neighbor list builds = 192 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094332 -1994.004 -1994.004 -7825.3231 904.45574 18.013623 -24398.439 -1994.004 0 1094400 -1994.1211 -1994.1211 -45.390758 -311.33348 -240.81331 415.97452 -1994.1211 0 1094500 -1994.1242 -1994.1242 45.821257 136.04628 -88.425905 89.843397 -1994.1242 0 1094600 -1994.1245 -1994.1245 7.8284698 -8.0981167 23.521405 8.0621214 -1994.1245 0 1094700 -1994.1245 -1994.1245 3.8369091 -0.87339179 7.4718255 4.9122937 -1994.1245 0 1094800 -1994.1245 -1994.1245 -1.5212192 -1.3731557 -1.8620695 -1.3284324 -1994.1245 0 1094875 -1994.1245 -1994.1245 -0.10810955 -0.036332849 -0.20778826 -0.080207541 -1994.1245 0 Loop time of 0.970878 on 1 procs for 543 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.00397828 -1994.12449941 -1994.12449941 Force two-norm initial, final = 18.4728 0.000163258 Force max component initial, final = 17.598 0.000149803 Final line search alpha, max atom move = 1 0.000149803 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6666 | 0.6666 | 0.6666 | 0.0 | 68.66 Neigh | 0.18613 | 0.18613 | 0.18613 | 0.0 | 19.17 Comm | 0.038669 | 0.038669 | 0.038669 | 0.0 | 3.98 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.05 Other | | 0.07886 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 189 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094875 -1995.3245 -1995.3245 -8931.2206 339.13572 73.151126 -27205.949 -1995.3245 0 1094900 -1995.461 -1995.461 -815.95607 846.40941 -659.57693 -2634.7007 -1995.461 0 1095000 -1995.4762 -1995.4762 13.744496 65.592128 -51.324587 26.965948 -1995.4762 0 1095100 -1995.4767 -1995.4767 -14.16269 -22.528892 -43.066805 23.107626 -1995.4767 0 1095200 -1995.4767 -1995.4767 -6.4658379 -10.169461 -7.3904213 -1.8376312 -1995.4767 0 1095300 -1995.4767 -1995.4767 3.5807494 4.0999314 4.6546376 1.9876792 -1995.4767 0 1095400 -1995.4767 -1995.4767 -0.37285843 -0.43075375 -0.14512524 -0.54269629 -1995.4767 0 1095498 -1995.4767 -1995.4767 -0.015800275 -0.0047791771 -0.025937853 -0.016683796 -1995.4767 0 Loop time of 1.11919 on 1 procs for 623 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.32453779 -1995.47673569 -1995.47673569 Force two-norm initial, final = 20.59 2.73881e-05 Force max component initial, final = 19.6128 1.8689e-05 Final line search alpha, max atom move = 1 1.8689e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75878 | 0.75878 | 0.75878 | 0.0 | 67.80 Neigh | 0.22533 | 0.22533 | 0.22533 | 0.0 | 20.13 Comm | 0.044686 | 0.044686 | 0.044686 | 0.0 | 3.99 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.06 Other | | 0.08962 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 230 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095498 -1996.8083 -1996.8083 -9677.5819 -228.54297 349.17789 -29153.381 -1996.8083 0 1095500 -1996.8189 -1996.8189 -5690.3015 -8732.4169 -8973.639 635.15127 -1996.8189 0 1095600 -1996.9878 -1996.9878 -439.3287 -1825.586 433.36567 74.234189 -1996.9878 0 1095700 -1996.9886 -1996.9886 -45.564283 -72.181939 -32.877033 -31.633876 -1996.9886 0 1095800 -1996.9886 -1996.9886 -58.23012 36.973576 -86.499675 -125.16426 -1996.9886 0 1095900 -1996.9886 -1996.9886 -13.613218 -1.0151788 -45.444833 5.620358 -1996.9886 0 1096000 -1996.9886 -1996.9886 6.5579881 3.550331 7.7220253 8.401608 -1996.9886 0 1096100 -1996.9886 -1996.9886 -0.53227572 -0.51439663 -0.6791598 -0.40327072 -1996.9886 0 1096200 -1996.9886 -1996.9886 -0.37778136 -0.38028956 -0.39572449 -0.35733003 -1996.9886 0 1096300 -1996.9886 -1996.9886 -0.00013268054 -0.0012376158 -0.0014128805 0.0022524547 -1996.9886 0 1096400 -1996.9886 -1996.9886 0.00036301456 0.00014392093 0.00056391233 0.00038121043 -1996.9886 0 1096500 -1996.9886 -1996.9886 1.6574047e-06 -3.1468843e-07 -6.8781479e-07 5.9747172e-06 -1996.9886 0 1096600 -1996.9886 -1996.9886 8.4704822e-07 2.158347e-07 1.2041891e-06 1.1211209e-06 -1996.9886 0 1096617 -1996.9886 -1996.9886 -2.6745317e-07 -3.5040395e-07 2.2717185e-07 -6.791274e-07 -1996.9886 0 Loop time of 1.91034 on 1 procs for 1119 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 = -1996.80825304 -1996.98864134 -1996.98864134 Force two-norm initial, final = 22.0934 5.77694e-10 Force max component initial, final = 21.0045 4.89322e-10 Final line search alpha, max atom move = 1 4.89322e-10 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4112 | 1.4112 | 1.4112 | 0.0 | 73.87 Neigh | 0.24322 | 0.24322 | 0.24322 | 0.0 | 12.73 Comm | 0.071394 | 0.071394 | 0.071394 | 0.0 | 3.74 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.06 Other | | 0.1831 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 234 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096617 -1998.4168 -1998.4168 -10282.698 -1233.7253 711.20055 -30325.57 -1998.4168 0 1096700 -1998.6143 -1998.6143 2706.9067 3099.5877 2444.0889 2577.0435 -1998.6143 0 1096800 -1998.6173 -1998.6173 -28.103643 -74.525508 -24.311127 14.525707 -1998.6173 0 1096900 -1998.6173 -1998.6173 16.311847 16.23087 33.054591 -0.34991966 -1998.6173 0 1097000 -1998.6173 -1998.6173 -2.6977684 -3.4384748 20.532056 -25.186886 -1998.6173 0 1097100 -1998.6173 -1998.6173 -0.043723554 0.43731579 0.20683452 -0.77532097 -1998.6173 0 1097200 -1998.6173 -1998.6173 -0.26191368 -0.25198166 -0.57846984 0.044710467 -1998.6173 0 1097300 -1998.6173 -1998.6173 -0.043775832 -0.032286757 0.046001584 -0.14504232 -1998.6173 0 1097400 -1998.6173 -1998.6173 -0.00058687083 -0.00092481094 -4.942766e-05 -0.00078637389 -1998.6173 0 1097500 -1998.6173 -1998.6173 -0.00013015223 -5.9855555e-05 -0.00025368445 -7.6916683e-05 -1998.6173 0 1097540 -1998.6173 -1998.6173 -2.332046e-06 5.3178056e-07 3.1947272e-06 -1.0722646e-05 -1998.6173 0 Loop time of 1.57932 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.41675021 -1998.61731473 -1998.61731473 Force two-norm initial, final = 23.0241 8.10347e-09 Force max component initial, final = 21.8357 7.72128e-09 Final line search alpha, max atom move = 1 7.72128e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1471 | 1.1471 | 1.1471 | 0.0 | 72.63 Neigh | 0.2345 | 0.2345 | 0.2345 | 0.0 | 14.85 Comm | 0.060858 | 0.060858 | 0.060858 | 0.0 | 3.85 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.06 Other | | 0.1357 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 238 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097540 -2000.0763 -2000.0763 -10318.274 -2413.4527 1404.0394 -29945.41 -2000.0763 0 1097600 -2000.2706 -2000.2706 319.10751 740.17252 1166.5769 -949.42691 -2000.2706 0 1097700 -2000.2749 -2000.2749 143.49713 277.80032 -85.246492 237.93756 -2000.2749 0 1097800 -2000.275 -2000.275 -21.354747 -73.977311 -15.641097 25.554166 -2000.275 0 1097900 -2000.275 -2000.275 0.79693415 -0.77893763 6.91102 -3.7412799 -2000.275 0 1098000 -2000.275 -2000.275 -2.3386636 -1.5460405 1.3298881 -6.7998384 -2000.275 0 1098100 -2000.275 -2000.275 -0.024406917 -0.58720216 0.25611436 0.25786705 -2000.275 0 1098200 -2000.275 -2000.275 -0.0002943149 -0.0069409628 0.0036409111 0.002417107 -2000.275 0 1098300 -2000.275 -2000.275 1.5033692e-05 0.0002004467 0.00020465717 -0.00036000279 -2000.275 0 1098400 -2000.275 -2000.275 5.7761135e-08 -2.1525474e-07 -4.5371177e-07 8.4224992e-07 -2000.275 0 1098425 -2000.275 -2000.275 -4.8652069e-07 -1.6156573e-07 -4.7576949e-07 -8.2222685e-07 -2000.275 0 Loop time of 1.47524 on 1 procs for 885 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.07634311 -2000.27498694 -2000.27498694 Force two-norm initial, final = 22.8292 7.04362e-10 Force max component initial, final = 21.5483 5.9172e-10 Final line search alpha, max atom move = 1 5.9172e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0641 | 1.0641 | 1.0641 | 0.0 | 72.13 Neigh | 0.22712 | 0.22712 | 0.22712 | 0.0 | 15.40 Comm | 0.058166 | 0.058166 | 0.058166 | 0.0 | 3.94 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.06 Other | | 0.1248 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 229 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098425 -2001.6495 -2001.6495 -9675.45 -3949.0928 2330.5918 -27407.849 -2001.6495 0 1098500 -2001.8156 -2001.8156 -1267.8597 -1999.0099 -580.09491 -1224.4742 -2001.8156 0 1098600 -2001.8181 -2001.8181 -9.4189574 -7.5382067 -45.235159 24.516494 -2001.8181 0 1098700 -2001.8181 -2001.8181 -33.369475 -81.297997 -26.972078 8.1616491 -2001.8181 0 1098800 -2001.8181 -2001.8181 -0.80512201 -1.3743437 -1.0804793 0.039457019 -2001.8181 0 1098900 -2001.8181 -2001.8181 -0.25723763 0.56578477 -3.1781329 1.8406352 -2001.8181 0 1099000 -2001.8181 -2001.8181 0.080204093 -0.72972779 0.20539392 0.76494614 -2001.8181 0 1099092 -2001.8181 -2001.8181 -0.040718807 -0.3469841 0.11070745 0.11412022 -2001.8181 0 Loop time of 1.18591 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 = -2001.64954444 -2001.81810475 -2001.81810475 Force two-norm initial, final = 21.0928 0.000297186 Force max component initial, final = 19.7104 0.000249384 Final line search alpha, max atom move = 1 0.000249384 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85607 | 0.85607 | 0.85607 | 0.0 | 72.19 Neigh | 0.17991 | 0.17991 | 0.17991 | 0.0 | 15.17 Comm | 0.045769 | 0.045769 | 0.045769 | 0.0 | 3.86 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.06 Other | | 0.1034 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 174 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099092 -2002.9519 -2002.9519 -7872.0012 -5478.8981 3714.5498 -21851.655 -2002.9519 0 1099100 -2003.0255 -2003.0255 620.852 6347.9166 -584.00105 -3901.3596 -2003.0255 0 1099200 -2003.0587 -2003.0587 -163.44892 -355.86564 190.39854 -324.87966 -2003.0587 0 1099300 -2003.0591 -2003.0591 25.524939 131.87192 12.260457 -67.557566 -2003.0591 0 1099400 -2003.0592 -2003.0592 -6.8844336 -40.212497 -13.280345 32.839541 -2003.0592 0 1099500 -2003.0592 -2003.0592 -4.0008329 -1.7722504 -7.9207199 -2.3095285 -2003.0592 0 1099600 -2003.0592 -2003.0592 8.1063634 3.6300369 14.259552 6.4295011 -2003.0592 0 1099700 -2003.0592 -2003.0592 1.341354 0.10559191 2.6471733 1.2712968 -2003.0592 0 1099800 -2003.0592 -2003.0592 -0.0010922273 0.004994913 0.0030727708 -0.011344366 -2003.0592 0 1099900 -2003.0592 -2003.0592 -1.6146068e-06 8.1079473e-06 -1.7520136e-05 4.5683684e-06 -2003.0592 0 1099996 -2003.0592 -2003.0592 1.1769066e-08 3.3516991e-08 2.331986e-08 -2.1529653e-08 -2003.0592 0 Loop time of 1.6102 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.95186104 -2003.05917158 -2003.05917158 Force two-norm initial, final = 17.3028 6.54037e-11 Force max component initial, final = 15.7062 2.40816e-11 Final line search alpha, max atom move = 1 2.40816e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1526 | 1.1526 | 1.1526 | 0.0 | 71.58 Neigh | 0.25657 | 0.25657 | 0.25657 | 0.0 | 15.93 Comm | 0.062312 | 0.062312 | 0.062312 | 0.0 | 3.87 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.05 Other | | 0.1376 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 258 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099996 -2003.7838 -2003.7838 -5349.0599 -7175.283 5132.8052 -14004.702 -2003.7838 0 1100000 -2003.8078 -2003.8078 -1431.8583 4607.5416 5473.9683 -14377.085 -2003.8078 0 1100100 -2003.8259 -2003.8259 -75.906096 11.570092 -129.16998 -110.1184 -2003.8259 0 1100200 -2003.8259 -2003.8259 77.827675 -142.99023 214.61965 161.85361 -2003.8259 0 1100300 -2003.8259 -2003.8259 3.2004061 0.3717224 9.6312885 -0.40179256 -2003.8259 0 1100400 -2003.8259 -2003.8259 0.28633075 -0.13555923 -0.40224156 1.3967931 -2003.8259 0 1100500 -2003.8259 -2003.8259 0.47329673 -0.10509211 1.0334559 0.49152639 -2003.8259 0 1100600 -2003.8259 -2003.8259 0.13148608 0.031490723 0.38635027 -0.023382758 -2003.8259 0 1100700 -2003.8259 -2003.8259 0.064271299 0.25299219 0.73776153 -0.79793982 -2003.8259 0 1100800 -2003.8259 -2003.8259 0.00050257211 0.000779205 0.00042131453 0.00030719681 -2003.8259 0 1100900 -2003.8259 -2003.8259 4.4898421e-07 -8.4469657e-07 1.1412633e-06 1.0503859e-06 -2003.8259 0 1100987 -2003.8259 -2003.8259 -2.2184067e-07 3.6894156e-07 -4.7105433e-07 -5.6340923e-07 -2003.8259 0 Loop time of 1.54586 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.78383996 -2003.82588752 -2003.82588752 Force two-norm initial, final = 12.3867 6.79682e-10 Force max component initial, final = 10.062 4.04821e-10 Final line search alpha, max atom move = 1 4.04821e-10 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1956 | 1.1956 | 1.1956 | 0.0 | 77.34 Neigh | 0.15458 | 0.15458 | 0.15458 | 0.0 | 10.00 Comm | 0.057235 | 0.057235 | 0.057235 | 0.0 | 3.70 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.06 Other | | 0.1373 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 161 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100987 -2004.0411 -2004.0411 -1512.7932 -7367.0459 6733.705 -3905.0388 -2004.0411 0 1101000 -2004.0449 -2004.0449 -174.5012 -97.431269 -127.5332 -298.53913 -2004.0449 0 1101100 -2004.0455 -2004.0455 16.511196 34.889117 18.196706 -3.5522347 -2004.0455 0 1101200 -2004.0455 -2004.0455 7.536124 3.2996763 13.063064 6.2456318 -2004.0455 0 1101300 -2004.0455 -2004.0455 -0.61088622 3.2449243 -1.2253191 -3.8522638 -2004.0455 0 1101400 -2004.0455 -2004.0455 -2.0769761 -1.4939211 -0.10900892 -4.6279983 -2004.0455 0 1101431 -2004.0455 -2004.0455 -0.18138914 -0.69611998 -0.17641911 0.32837167 -2004.0455 0 Loop time of 0.769733 on 1 procs for 444 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.04106582 -2004.04551019 -2004.04551019 Force two-norm initial, final = 7.76293 0.000629572 Force max component initial, final = 5.29167 0.000500098 Final line search alpha, max atom move = 1 0.000500098 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56934 | 0.56934 | 0.56934 | 0.0 | 73.97 Neigh | 0.10058 | 0.10058 | 0.10058 | 0.0 | 13.07 Comm | 0.029732 | 0.029732 | 0.029732 | 0.0 | 3.86 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.06 Other | | 0.0695 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 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 : 1101431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101431 -2003.7826 -2003.7826 1774.0916 -7207.2796 7632.5172 4897.0372 -2003.7826 0 1101500 -2003.7886 -2003.7886 -25.409116 -42.701449 -44.566817 11.040918 -2003.7886 0 1101600 -2003.7888 -2003.7888 2.0231582 -0.13998518 1.6697725 4.5396873 -2003.7888 0 1101700 -2003.7888 -2003.7888 -0.53935746 2.2111619 -2.622207 -1.2070273 -2003.7888 0 1101800 -2003.7888 -2003.7888 0.71134257 2.0095045 0.053542762 0.070980445 -2003.7888 0 1101900 -2003.7888 -2003.7888 4.321722 5.2885621 2.4229778 5.2536262 -2003.7888 0 1102000 -2003.7888 -2003.7888 -0.014202673 0.039791219 -0.035318217 -0.047081021 -2003.7888 0 1102100 -2003.7888 -2003.7888 -0.001741546 -0.00096978855 -0.0025923418 -0.0016625075 -2003.7888 0 1102196 -2003.7888 -2003.7888 1.0619347e-08 -5.0145589e-06 2.8793368e-06 2.1670801e-06 -2003.7888 0 Loop time of 1.15526 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 = -2003.78257944 -2003.78875243 -2003.78875243 Force two-norm initial, final = 8.41417 4.46421e-09 Force max component initial, final = 5.48197 3.60289e-09 Final line search alpha, max atom move = 1 3.60289e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91445 | 0.91445 | 0.91445 | 0.0 | 79.16 Neigh | 0.090817 | 0.090817 | 0.090817 | 0.0 | 7.86 Comm | 0.042806 | 0.042806 | 0.042806 | 0.0 | 3.71 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.06 Other | | 0.1063 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 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 : 1102196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102196 -2003.1976 -2003.1976 4224.2187 -6368.6371 7957.1543 11084.139 -2003.1976 0 1102200 -2003.2042 -2003.2042 -8989.4763 -16680.78 -9183.2687 -1104.3803 -2003.2042 0 1102300 -2003.2221 -2003.2221 -5.1773663 -28.174248 119.13874 -106.49659 -2003.2221 0 1102400 -2003.2223 -2003.2223 2.2558206 2.446416 0.87900652 3.4420394 -2003.2223 0 1102500 -2003.2223 -2003.2223 19.903016 13.020936 14.741012 31.947099 -2003.2223 0 1102600 -2003.2223 -2003.2223 -1.498232 -3.9506416 7.6655564 -8.2096109 -2003.2223 0 1102700 -2003.2223 -2003.2223 -0.12005976 -0.11910501 -0.14261386 -0.098460398 -2003.2223 0 1102800 -2003.2223 -2003.2223 0.17442506 0.14734986 0.10356288 0.27236242 -2003.2223 0 1102900 -2003.2223 -2003.2223 0.0062916844 -0.18679465 0.14117602 0.064493681 -2003.2223 0 1102912 -2003.2223 -2003.2223 0.1364994 0.080437389 0.11612618 0.21293462 -2003.2223 0 Loop time of 1.18449 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.19755047 -2003.22233423 -2003.22233423 Force two-norm initial, final = 11.1738 0.000184111 Force max component initial, final = 7.96169 0.000152943 Final line search alpha, max atom move = 1 0.000152943 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87359 | 0.87359 | 0.87359 | 0.0 | 73.75 Neigh | 0.15997 | 0.15997 | 0.15997 | 0.0 | 13.51 Comm | 0.045878 | 0.045878 | 0.045878 | 0.0 | 3.87 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.06 Other | | 0.1041 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 158 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102912 -2002.485 -2002.485 5189.967 -5392.0625 7133.666 13828.297 -2002.485 0 1103000 -2002.5213 -2002.5213 206.23477 222.49319 508.92159 -112.71045 -2002.5213 0 1103100 -2002.5221 -2002.5221 -8.8316 -40.923002 -14.487849 28.916051 -2002.5221 0 1103200 -2002.5221 -2002.5221 4.860247 1.9825567 2.5239431 10.074241 -2002.5221 0 1103300 -2002.5221 -2002.5221 0.37756431 -1.1837326 1.784084 0.53234146 -2002.5221 0 1103400 -2002.5221 -2002.5221 0.067584592 -0.27577157 0.34412133 0.13440401 -2002.5221 0 1103500 -2002.5221 -2002.5221 0.063279499 0.26999412 -0.15798955 0.077833935 -2002.5221 0 1103600 -2002.5221 -2002.5221 0.036050372 0.067920457 0.0086098745 0.031620785 -2002.5221 0 1103700 -2002.5221 -2002.5221 0.00014100623 0.00022145995 5.0472403e-05 0.00015108635 -2002.5221 0 1103798 -2002.5221 -2002.5221 7.2117428e-08 1.3405312e-07 6.8937449e-08 1.3361718e-08 -2002.5221 0 Loop time of 1.41083 on 1 procs for 886 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.48495879 -2002.52211502 -2002.52211502 Force two-norm initial, final = 12.3378 1.81192e-10 Force max component initial, final = 9.9347 9.63485e-11 Final line search alpha, max atom move = 1 9.63485e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0666 | 1.0666 | 1.0666 | 0.0 | 75.60 Neigh | 0.16293 | 0.16293 | 0.16293 | 0.0 | 11.55 Comm | 0.053441 | 0.053441 | 0.053441 | 0.0 | 3.79 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.06 Other | | 0.1268 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 168 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103798 -2001.7832 -2001.7832 5253.2874 -4448.2923 6098.1163 14110.038 -2001.7832 0 1103800 -2001.7863 -2001.7863 376.9448 3129.9645 705.80361 -2704.9337 -2001.7863 0 1103900 -2001.8201 -2001.8201 -121.36658 272.52931 -512.49944 -124.12961 -2001.8201 0 1104000 -2001.8203 -2001.8203 77.029936 138.51289 81.244287 11.332633 -2001.8203 0 1104100 -2001.8203 -2001.8203 -13.511068 -37.225474 34.674529 -37.982259 -2001.8203 0 1104200 -2001.8203 -2001.8203 -2.5068436 -18.348896 -0.55527665 11.383642 -2001.8203 0 1104300 -2001.8203 -2001.8203 -0.85243268 2.0954559 -1.8411848 -2.8115691 -2001.8203 0 1104400 -2001.8203 -2001.8203 -0.025996127 -0.025751309 -0.030017189 -0.022219882 -2001.8203 0 1104500 -2001.8203 -2001.8203 -0.0010725744 0.00021829421 -0.0023522553 -0.0010837621 -2001.8203 0 1104600 -2001.8203 -2001.8203 1.4609478e-06 3.803496e-07 2.0434954e-06 1.9589985e-06 -2001.8203 0 1104662 -2001.8203 -2001.8203 1.0837453e-07 -3.1440385e-07 -9.6837528e-08 7.3636498e-07 -2001.8203 0 Loop time of 1.50481 on 1 procs for 864 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.78318366 -2001.82031527 -2001.82031527 Force two-norm initial, final = 12.0252 5.89332e-10 Force max component initial, final = 10.1395 5.29125e-10 Final line search alpha, max atom move = 1 5.29125e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.061 | 1.061 | 1.061 | 0.0 | 70.51 Neigh | 0.25456 | 0.25456 | 0.25456 | 0.0 | 16.92 Comm | 0.059713 | 0.059713 | 0.059713 | 0.0 | 3.97 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.05 Other | | 0.1285 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 258 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104662 -2001.1738 -2001.1738 4674.7079 -3360.3241 4979.8961 12404.552 -2001.1738 0 1104700 -2001.2007 -2001.2007 -1337.7318 -1239.0747 -724.27779 -2049.8431 -2001.2007 0 1104800 -2001.2026 -2001.2026 18.418637 38.51546 -28.62798 45.36843 -2001.2026 0 1104900 -2001.2026 -2001.2026 -25.1694 19.855829 -48.117091 -47.246938 -2001.2026 0 1105000 -2001.2026 -2001.2026 0.96856584 0.59148213 -1.602372 3.9165874 -2001.2026 0 1105100 -2001.2026 -2001.2026 0.48998179 0.43843182 1.2422232 -0.21070964 -2001.2026 0 1105200 -2001.2026 -2001.2026 0.031127223 0.037800259 0.081599539 -0.026018129 -2001.2026 0 1105300 -2001.2026 -2001.2026 0.0031238348 0.0048248013 0.0053992498 -0.00085254666 -2001.2026 0 1105400 -2001.2026 -2001.2026 0.00010421082 -8.1332367e-05 -4.8518615e-05 0.00044248344 -2001.2026 0 1105500 -2001.2026 -2001.2026 5.3506288e-07 -1.1819883e-06 -3.0003488e-07 3.0872118e-06 -2001.2026 0 1105543 -2001.2026 -2001.2026 1.350293e-07 4.9914846e-07 2.8820818e-07 -3.8226873e-07 -2001.2026 0 Loop time of 1.37925 on 1 procs for 881 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.17379619 -2001.20261804 -2001.20261804 Force two-norm initial, final = 10.3778 5.4862e-10 Force max component initial, final = 8.91603 3.58884e-10 Final line search alpha, max atom move = 1 3.58884e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.075 | 1.075 | 1.075 | 0.0 | 77.94 Neigh | 0.12265 | 0.12265 | 0.12265 | 0.0 | 8.89 Comm | 0.051452 | 0.051452 | 0.051452 | 0.0 | 3.73 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.06 Other | | 0.1291 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 125 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 : 1105543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105543 -2000.7 -2000.7 3575.263 -2481.064 3571.232 9635.6211 -2000.7 0 1105600 -2000.7169 -2000.7169 -233.88736 1320.6013 -194.07892 -1828.1845 -2000.7169 0 1105700 -2000.7176 -2000.7176 14.997457 59.344125 33.332501 -47.684254 -2000.7176 0 1105800 -2000.7176 -2000.7176 -0.10090008 -1.7841538e-05 0.56232298 -0.86500538 -2000.7176 0 1105900 -2000.7176 -2000.7176 -0.38347425 -0.23807496 0.88008865 -1.7924365 -2000.7176 0 1106000 -2000.7176 -2000.7176 0.28401276 0.36494283 0.31349158 0.17360388 -2000.7176 0 1106100 -2000.7176 -2000.7176 0.046717177 0.090678131 -0.009092261 0.058565661 -2000.7176 0 1106200 -2000.7176 -2000.7176 0.027242158 0.037049502 0.01101479 0.033662183 -2000.7176 0 1106300 -2000.7176 -2000.7176 -0.00057981036 -0.00053604672 -0.00066877408 -0.00053461029 -2000.7176 0 1106400 -2000.7176 -2000.7176 -1.0038344e-07 7.1860821e-08 -4.0011514e-08 -3.3299963e-07 -2000.7176 0 1106500 -2000.7176 -2000.7176 -2.3264939e-08 -2.9793404e-08 -7.5405073e-08 3.5403662e-08 -2000.7176 0 1106504 -2000.7176 -2000.7176 -2.6967175e-08 -4.5553609e-08 -2.4095245e-08 -1.1252671e-08 -2000.7176 0 Loop time of 1.7272 on 1 procs for 961 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 = -2000.69997578 -2000.71760367 -2000.71760367 Force two-norm initial, final = 7.97218 5.48618e-11 Force max component initial, final = 6.9273 3.27572e-11 Final line search alpha, max atom move = 1 3.27572e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2652 | 1.2652 | 1.2652 | 0.0 | 73.25 Neigh | 0.24724 | 0.24724 | 0.24724 | 0.0 | 14.31 Comm | 0.056623 | 0.056623 | 0.056623 | 0.0 | 3.28 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.05 Other | | 0.157 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 150 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106504 -2000.385 -2000.385 2475.909 -1483.235 2396.9815 6513.9805 -2000.385 0 1106600 -2000.393 -2000.393 -59.666342 -25.483264 -116.87548 -36.640288 -2000.393 0 1106700 -2000.3931 -2000.3931 -3.1182571 13.270918 -9.5358816 -13.089807 -2000.3931 0 1106800 -2000.3931 -2000.3931 -0.78387636 -0.44645244 -0.77258702 -1.1325896 -2000.3931 0 1106900 -2000.3931 -2000.3931 -0.19479514 -0.42584244 0.49461603 -0.65315901 -2000.3931 0 1107000 -2000.3931 -2000.3931 -0.001622304 0.00098337195 -0.0017458991 -0.0041043848 -2000.3931 0 1107100 -2000.3931 -2000.3931 -6.2411104e-05 -3.2875609e-05 -0.00016024498 5.8872819e-06 -2000.3931 0 1107200 -2000.3931 -2000.3931 2.6239535e-05 3.1208436e-05 4.479915e-06 4.3030253e-05 -2000.3931 0 1107275 -2000.3931 -2000.3931 2.1171109e-06 2.7929482e-06 1.5163531e-06 2.0420315e-06 -2000.3931 0 Loop time of 1.24341 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.38504065 -2000.39306203 -2000.39306203 Force two-norm initial, final = 5.35015 2.72353e-09 Force max component initial, final = 4.68387 2.00857e-09 Final line search alpha, max atom move = 1 2.00857e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96383 | 0.96383 | 0.96383 | 0.0 | 77.51 Neigh | 0.1137 | 0.1137 | 0.1137 | 0.0 | 9.14 Comm | 0.047163 | 0.047163 | 0.047163 | 0.0 | 3.79 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.06 Other | | 0.1178 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107275 -2000.2411 -2000.2411 1130.3371 -781.02945 1112.0886 3059.952 -2000.2411 0 1107300 -2000.2427 -2000.2427 156.46448 390.38088 447.42163 -368.40906 -2000.2427 0 1107400 -2000.2429 -2000.2429 8.0555782 4.1041597 11.885803 8.1767724 -2000.2429 0 1107500 -2000.2429 -2000.2429 0.32893227 1.5538479 0.28995977 -0.85701091 -2000.2429 0 1107600 -2000.2429 -2000.2429 -2.5655982 -2.3168851 -2.8412021 -2.5387072 -2000.2429 0 1107700 -2000.2429 -2000.2429 -0.14056504 -0.3063043 -0.18835186 0.072961038 -2000.2429 0 1107800 -2000.2429 -2000.2429 0.00034698596 -0.00072926261 0.0010987 0.00067152049 -2000.2429 0 1107821 -2000.2429 -2000.2429 0.00057019717 0.0092295107 -0.011952523 0.0044336035 -2000.2429 0 Loop time of 0.863784 on 1 procs for 546 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.24109888 -2000.24286771 -2000.24286771 Force two-norm initial, final = 2.52095 1.13918e-05 Force max component initial, final = 2.20052 8.59587e-06 Final line search alpha, max atom move = 1 8.59587e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65483 | 0.65483 | 0.65483 | 0.0 | 75.81 Neigh | 0.098722 | 0.098722 | 0.098722 | 0.0 | 11.43 Comm | 0.032605 | 0.032605 | 0.032605 | 0.0 | 3.77 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.06 Other | | 0.07697 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107821 -2000.2699 -2000.2699 -223.07767 30.61298 -186.63359 -513.21239 -2000.2699 0 1107900 -2000.27 -2000.27 -6.7377591 -6.3474459 12.774038 -26.639869 -2000.27 0 1108000 -2000.27 -2000.27 0.41696518 0.40590465 0.39770598 0.4472849 -2000.27 0 1108100 -2000.27 -2000.27 0.07776665 0.097907649 0.038642709 0.096749593 -2000.27 0 1108200 -2000.27 -2000.27 -0.003682627 0.042057083 -0.029608139 -0.023496826 -2000.27 0 1108300 -2000.27 -2000.27 0.00090435921 0.0011302866 0.0017699194 -0.00018712841 -2000.27 0 1108400 -2000.27 -2000.27 2.4287645e-06 1.8721652e-05 4.8100042e-05 -5.95354e-05 -2000.27 0 1108500 -2000.27 -2000.27 1.7044854e-08 5.4190403e-08 1.1646166e-07 -1.195175e-07 -2000.27 0 1108600 -2000.27 -2000.27 -1.2864894e-07 -3.7257238e-08 -1.2792024e-07 -2.2076933e-07 -2000.27 0 1108647 -2000.27 -2000.27 -3.4568188e-08 -4.9073406e-08 1.0586247e-08 -6.5217406e-08 -2000.27 0 Loop time of 1.19378 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 = -2000.26992849 -2000.26997461 -2000.26997461 Force two-norm initial, final = 0.410178 6.24598e-11 Force max component initial, final = 0.369089 4.69027e-11 Final line search alpha, max atom move = 1 4.69027e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97634 | 0.97634 | 0.97634 | 0.0 | 81.79 Neigh | 0.059915 | 0.059915 | 0.059915 | 0.0 | 5.02 Comm | 0.043152 | 0.043152 | 0.043152 | 0.0 | 3.61 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.06 Other | | 0.1134 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108647 -2000.4714 -2000.4714 -1496.8077 840.91479 -1368.6079 -3962.7301 -2000.4714 0 1108700 -2000.4743 -2000.4743 170.0788 991.40513 -656.10657 174.93784 -2000.4743 0 1108800 -2000.4744 -2000.4744 -48.139155 0.8905216 -64.551186 -80.756802 -2000.4744 0 1108900 -2000.4744 -2000.4744 -1.1836843 -3.1626844 3.3302323 -3.7186008 -2000.4744 0 1109000 -2000.4744 -2000.4744 0.87197589 -5.1786829 2.1113564 5.6832541 -2000.4744 0 1109100 -2000.4744 -2000.4744 -0.0065188967 -0.30682024 -0.064299789 0.35156334 -2000.4744 0 1109115 -2000.4744 -2000.4744 0.14564816 0.064526795 0.1743699 0.19804779 -2000.4744 0 Loop time of 0.774782 on 1 procs for 468 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.47136131 -2000.47436622 -2000.47436622 Force two-norm initial, final = 3.21929 0.000291501 Force max component initial, final = 2.84986 0.000142431 Final line search alpha, max atom move = 1 0.000142431 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58212 | 0.58212 | 0.58212 | 0.0 | 75.13 Neigh | 0.091993 | 0.091993 | 0.091993 | 0.0 | 11.87 Comm | 0.029599 | 0.029599 | 0.029599 | 0.0 | 3.82 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.06 Other | | 0.07051 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109115 -2000.8397 -2000.8397 -2507.1405 1951.3458 -2485.9279 -6986.8393 -2000.8397 0 1109200 -2000.8495 -2000.8495 -81.864308 151.04038 -449.72436 53.09106 -2000.8495 0 1109300 -2000.8495 -2000.8495 0.92476569 8.2613228 1.7583544 -7.2453802 -2000.8495 0 1109400 -2000.8495 -2000.8495 5.5566323 15.916204 4.6617495 -3.9080571 -2000.8495 0 1109500 -2000.8495 -2000.8495 -0.45880375 0.0073902537 -0.95059604 -0.43320547 -2000.8495 0 1109538 -2000.8495 -2000.8495 0.040287191 -0.033179235 -0.0067267267 0.16076754 -2000.8495 0 Loop time of 0.712323 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 = -2000.83965264 -2000.84954663 -2000.84954663 Force two-norm initial, final = 5.77906 0.000133864 Force max component initial, final = 5.02433 0.000115613 Final line search alpha, max atom move = 1 0.000115613 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50637 | 0.50637 | 0.50637 | 0.0 | 71.09 Neigh | 0.11723 | 0.11723 | 0.11723 | 0.0 | 16.46 Comm | 0.028222 | 0.028222 | 0.028222 | 0.0 | 3.96 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.06 Other | | 0.06002 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62613 ave 62613 max 62613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62613 Ave neighs/atom = 539.767 Neighbor list builds = 118 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109538 -2001.3603 -2001.3603 -3685.9462 2462.009 -3656.7921 -9863.0554 -2001.3603 0 1109600 -2001.3794 -2001.3794 495.00959 266.45519 413.34604 805.22754 -2001.3794 0 1109700 -2001.3801 -2001.3801 44.483148 38.003306 48.094853 47.351285 -2001.3801 0 1109800 -2001.3801 -2001.3801 -2.4303805 8.4538046 -12.667666 -3.0772799 -2001.3801 0 1109900 -2001.3801 -2001.3801 -39.032319 -20.063839 -48.787738 -48.245379 -2001.3801 0 1110000 -2001.3801 -2001.3801 -0.34723705 -1.8553806 0.81065409 0.0030153701 -2001.3801 0 1110100 -2001.3801 -2001.3801 -0.017506453 0.041919285 -0.21282522 0.11838658 -2001.3801 0 1110200 -2001.3801 -2001.3801 -0.092416303 -0.24019509 -0.077866325 0.040812509 -2001.3801 0 1110240 -2001.3801 -2001.3801 -0.0066850782 -0.0061672371 -0.0064546953 -0.0074333021 -2001.3801 0 Loop time of 1.11106 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 = -2001.36032085 -2001.38012127 -2001.38012127 Force two-norm initial, final = 8.13727 1.1494e-05 Force max component initial, final = 7.09174 5.34486e-06 Final line search alpha, max atom move = 1 5.34486e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82446 | 0.82446 | 0.82446 | 0.0 | 74.20 Neigh | 0.14457 | 0.14457 | 0.14457 | 0.0 | 13.01 Comm | 0.043522 | 0.043522 | 0.043522 | 0.0 | 3.92 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.06 Other | | 0.0977 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62613 ave 62613 max 62613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62613 Ave neighs/atom = 539.767 Neighbor list builds = 152 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110240 -2002.0034 -2002.0034 -4391.6207 3398.352 -4722.5786 -11850.636 -2002.0034 0 1110300 -2002.0318 -2002.0318 190.5956 733.4441 -158.35187 -3.3054173 -2002.0318 0 1110400 -2002.0329 -2002.0329 -97.243856 -53.743007 -160.67798 -77.310585 -2002.0329 0 1110500 -2002.033 -2002.033 -9.148397 2.8207046 -17.476858 -12.789037 -2002.033 0 1110600 -2002.033 -2002.033 0.95317117 0.87694168 1.0941578 0.88841402 -2002.033 0 1110700 -2002.033 -2002.033 -1.1315911 2.4359134 -4.4614799 -1.3692069 -2002.033 0 1110800 -2002.033 -2002.033 -0.0092693111 -0.0075485564 -0.00067817742 -0.0195812 -2002.033 0 1110900 -2002.033 -2002.033 0.00064347132 0.00090406046 6.4469332e-05 0.00096188417 -2002.033 0 1111000 -2002.033 -2002.033 -3.3034301e-06 -3.7213944e-06 -1.0913728e-06 -5.0975232e-06 -2002.033 0 1111100 -2002.033 -2002.033 -6.0424134e-08 -7.73278e-08 -6.7070003e-08 -3.68746e-08 -2002.033 0 1111109 -2002.033 -2002.033 3.4891649e-08 2.8788661e-08 2.5938368e-08 4.9947919e-08 -2002.033 0 Loop time of 1.3736 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.00338887 -2002.03295854 -2002.03295854 Force two-norm initial, final = 9.93991 6.09649e-11 Force max component initial, final = 8.51927 3.59085e-11 Final line search alpha, max atom move = 1 3.59085e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0309 | 1.0309 | 1.0309 | 0.0 | 75.05 Neigh | 0.16752 | 0.16752 | 0.16752 | 0.0 | 12.20 Comm | 0.053025 | 0.053025 | 0.053025 | 0.0 | 3.86 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.06 Other | | 0.1211 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62581 ave 62581 max 62581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62581 Ave neighs/atom = 539.491 Neighbor list builds = 176 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111109 -2002.7144 -2002.7144 -4853.7461 4268.553 -5757.964 -13071.827 -2002.7144 0 1111200 -2002.7497 -2002.7497 -162.33676 -72.885411 -524.53097 110.40611 -2002.7497 0 1111300 -2002.7502 -2002.7502 -24.6616 -27.606199 -24.274963 -22.103639 -2002.7502 0 1111400 -2002.7502 -2002.7502 10.787978 13.922201 6.7876028 11.65413 -2002.7502 0 1111500 -2002.7502 -2002.7502 -2.7050831 3.2160379 -3.9533969 -7.3778904 -2002.7502 0 1111600 -2002.7502 -2002.7502 -0.78323752 -1.7024201 -0.56797783 -0.079314602 -2002.7502 0 1111700 -2002.7502 -2002.7502 -0.4565041 -0.27173128 0.15397766 -1.2517587 -2002.7502 0 1111800 -2002.7502 -2002.7502 -0.13135601 -0.075869944 -0.21248495 -0.10571315 -2002.7502 0 1111900 -2002.7502 -2002.7502 -0.01235039 -0.011225806 -0.0082030793 -0.017622286 -2002.7502 0 1112000 -2002.7502 -2002.7502 -0.00066164705 -0.0068351531 -0.0014842062 0.0063344181 -2002.7502 0 1112100 -2002.7502 -2002.7502 5.8215253e-05 6.4653457e-05 5.6494939e-05 5.3497362e-05 -2002.7502 0 1112200 -2002.7502 -2002.7502 -8.2236635e-06 -7.8975404e-06 -8.8299181e-06 -7.9435319e-06 -2002.7502 0 1112274 -2002.7502 -2002.7502 -2.3335591e-07 -8.4911274e-07 -1.8437473e-07 3.3341973e-07 -2002.7502 0 Loop time of 1.68807 on 1 procs for 1165 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.71437571 -2002.75022786 -2002.75022786 Force two-norm initial, final = 11.1911 7.13012e-10 Force max component initial, final = 9.3951 6.10042e-10 Final line search alpha, max atom move = 1 6.10042e-10 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3285 | 1.3285 | 1.3285 | 0.0 | 78.70 Neigh | 0.14438 | 0.14438 | 0.14438 | 0.0 | 8.55 Comm | 0.063151 | 0.063151 | 0.063151 | 0.0 | 3.74 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.06 Other | | 0.1507 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62661 ave 62661 max 62661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62661 Ave neighs/atom = 540.181 Neighbor list builds = 152 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112274 -2003.4021 -2003.4021 -4531.8428 5242.6693 -6649.3253 -12188.873 -2003.4021 0 1112300 -2003.4318 -2003.4318 -1196.6001 -2377.1732 -991.51435 -221.11278 -2003.4318 0 1112400 -2003.4346 -2003.4346 28.038332 61.010181 -166.08114 189.18595 -2003.4346 0 1112500 -2003.4347 -2003.4347 0.66999926 -23.036497 -8.4581027 33.504598 -2003.4347 0 1112600 -2003.4347 -2003.4347 15.866523 37.985645 10.118231 -0.50430925 -2003.4347 0 1112700 -2003.4347 -2003.4347 0.152072 2.7120716 -1.5908931 -0.66496256 -2003.4347 0 1112800 -2003.4347 -2003.4347 0.40889651 0.30383355 0.93765378 -0.014797792 -2003.4347 0 1112900 -2003.4347 -2003.4347 0.10262382 -0.19522435 0.36723217 0.13586364 -2003.4347 0 1112952 -2003.4347 -2003.4347 0.48124933 -0.080299919 1.1105324 0.41351553 -2003.4347 0 Loop time of 1.09263 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.40212991 -2003.4347085 -2003.4347085 Force two-norm initial, final = 11.1006 0.000935824 Force max component initial, final = 8.75836 0.000797918 Final line search alpha, max atom move = 1 0.000797918 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78765 | 0.78765 | 0.78765 | 0.0 | 72.09 Neigh | 0.1703 | 0.1703 | 0.1703 | 0.0 | 15.59 Comm | 0.042616 | 0.042616 | 0.042616 | 0.0 | 3.90 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.06 Other | | 0.09129 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 184 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 : 1112952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112952 -2003.9198 -2003.9198 -3340.6195 6233.7181 -7230.2888 -9025.2879 -2003.9198 0 1113000 -2003.9375 -2003.9375 399.22755 879.2808 463.69636 -145.2945 -2003.9375 0 1113100 -2003.9384 -2003.9384 -237.20202 -138.32171 -323.58504 -249.6993 -2003.9384 0 1113200 -2003.9384 -2003.9384 -0.63724846 0.89040602 0.5510274 -3.3531788 -2003.9384 0 1113300 -2003.9384 -2003.9384 0.17452567 0.31623411 0.35900798 -0.15166507 -2003.9384 0 1113400 -2003.9384 -2003.9384 0.046804926 0.074501547 -0.027111258 0.093024487 -2003.9384 0 1113500 -2003.9384 -2003.9384 0.00063163777 0.00059235452 0.00060096351 0.0007015953 -2003.9384 0 1113600 -2003.9384 -2003.9384 8.3060375e-06 -2.1732767e-05 3.6047767e-06 4.3046102e-05 -2003.9384 0 1113601 -2003.9384 -2003.9384 -5.432651e-05 6.8667062e-05 -0.00010657983 -0.00012506676 -2003.9384 0 Loop time of 1.18107 on 1 procs for 649 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 = -2003.91983007 -2003.93837465 -2003.93837465 Force two-norm initial, final = 9.71373 1.4157e-07 Force max component initial, final = 6.48374 8.98521e-08 Final line search alpha, max atom move = 1 8.98521e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87457 | 0.87457 | 0.87457 | 0.0 | 74.05 Neigh | 0.17717 | 0.17717 | 0.17717 | 0.0 | 15.00 Comm | 0.039622 | 0.039622 | 0.039622 | 0.0 | 3.35 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.05 Other | | 0.08898 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113601 -2004.0798 -2004.0798 -943.13622 7150.4465 -7305.1934 -2674.6618 -2004.0798 0 1113700 -2004.0826 -2004.0826 -11.113728 -10.41612 -24.85034 1.9252766 -2004.0826 0 1113800 -2004.0826 -2004.0826 3.4615772 -0.3373988 5.1632241 5.5589063 -2004.0826 0 1113900 -2004.0826 -2004.0826 -0.16905015 -0.11289572 -0.040889861 -0.35336486 -2004.0826 0 1114000 -2004.0826 -2004.0826 -0.14676274 -0.04770122 0.27080237 -0.66338936 -2004.0826 0 1114100 -2004.0826 -2004.0826 -0.0074197956 -0.043465939 0.10270329 -0.081496742 -2004.0826 0 1114200 -2004.0826 -2004.0826 0.012534429 -0.026943275 -0.0036491778 0.06819574 -2004.0826 0 1114257 -2004.0826 -2004.0826 0.0058514053 0.0029008252 0.015468423 -0.00081503245 -2004.0826 0 Loop time of 0.92221 on 1 procs for 656 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.0798097 -2004.08264817 -2004.08264817 Force two-norm initial, final = 7.62054 1.21622e-05 Force max component initial, final = 5.24721 1.1113e-05 Final line search alpha, max atom move = 1 1.1113e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74008 | 0.74008 | 0.74008 | 0.0 | 80.25 Neigh | 0.064492 | 0.064492 | 0.064492 | 0.0 | 6.99 Comm | 0.033616 | 0.033616 | 0.033616 | 0.0 | 3.65 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.06 Other | | 0.08331 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 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 : 1114257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114257 -2003.7075 -2003.7075 2595.6858 7657.2778 -6718.3447 6848.1242 -2003.7075 0 1114300 -2003.7177 -2003.7177 47.280099 -58.307367 -86.617628 286.76529 -2003.7177 0 1114400 -2003.718 -2003.718 -122.18206 -4.2208905 -175.64287 -186.68242 -2003.718 0 1114500 -2003.7181 -2003.7181 0.7165805 1.1216672 -0.27854376 1.306618 -2003.7181 0 1114600 -2003.7181 -2003.7181 -0.93819442 -1.895596 -2.7429761 1.8239889 -2003.7181 0 1114700 -2003.7181 -2003.7181 -0.0028988881 -0.034673455 -0.01447864 0.040455431 -2003.7181 0 1114800 -2003.7181 -2003.7181 -1.3367649e-05 7.4770833e-05 -7.948239e-05 -3.5391392e-05 -2003.7181 0 1114900 -2003.7181 -2003.7181 -7.2828208e-08 -2.1477553e-07 2.6128306e-07 -2.6499216e-07 -2003.7181 0 1115000 -2003.7181 -2003.7181 2.2377398e-08 2.7228464e-08 1.279104e-08 2.711269e-08 -2003.7181 0 1115004 -2003.7181 -2003.7181 -6.0211223e-09 -7.9065575e-09 -5.6468478e-09 -4.5099615e-09 -2003.7181 0 Loop time of 1.10955 on 1 procs for 747 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.70750821 -2003.71805449 -2003.71805449 Force two-norm initial, final = 8.98933 2.42294e-11 Force max component initial, final = 5.49986 6.41087e-12 Final line search alpha, max atom move = 1 6.41087e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86614 | 0.86614 | 0.86614 | 0.0 | 78.06 Neigh | 0.10101 | 0.10101 | 0.10101 | 0.0 | 9.10 Comm | 0.041494 | 0.041494 | 0.041494 | 0.0 | 3.74 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.06 Other | | 0.1 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 110 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 : 1115004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115004 -2002.7459 -2002.7459 6619.8682 7350.5965 -5562.3145 18071.323 -2002.7459 0 1115100 -2002.8078 -2002.8078 -94.634306 39.496914 -196.59719 -126.80264 -2002.8078 0 1115200 -2002.8082 -2002.8082 -5.9491136 25.985269 -46.115632 2.2830222 -2002.8082 0 1115300 -2002.8082 -2002.8082 6.0033276 9.4319775 -4.0981569 12.676162 -2002.8082 0 1115400 -2002.8082 -2002.8082 0.77679414 2.8631525 1.5701611 -2.1029312 -2002.8082 0 1115500 -2002.8082 -2002.8082 0.4819444 0.19172998 0.86521142 0.38889181 -2002.8082 0 1115600 -2002.8082 -2002.8082 0.012025656 0.09023844 -0.032708079 -0.021453391 -2002.8082 0 1115700 -2002.8082 -2002.8082 0.0093524759 -0.010212864 0.026932388 0.011337903 -2002.8082 0 1115800 -2002.8082 -2002.8082 3.0995484e-05 1.2754894e-05 4.1285817e-05 3.8945743e-05 -2002.8082 0 1115851 -2002.8082 -2002.8082 -7.1602475e-09 -1.7062836e-07 2.4346061e-07 -9.4312988e-08 -2002.8082 0 Loop time of 1.30705 on 1 procs for 847 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.74585936 -2002.8082495 -2002.8082495 Force two-norm initial, final = 15.2861 2.55098e-10 Force max component initial, final = 12.9813 1.7497e-10 Final line search alpha, max atom move = 1 1.7497e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97236 | 0.97236 | 0.97236 | 0.0 | 74.39 Neigh | 0.17094 | 0.17094 | 0.17094 | 0.0 | 13.08 Comm | 0.050539 | 0.050539 | 0.050539 | 0.0 | 3.87 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.06 Other | | 0.1122 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 178 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115851 -2001.3174 -2001.3174 10280.546 6321.5201 -4038.249 28558.366 -2001.3174 0 1115900 -2001.4543 -2001.4543 -216.69009 -1969.3271 2958.8614 -1639.6046 -2001.4543 0 1116000 -2001.4606 -2001.4606 25.944782 41.939413 10.88424 25.010694 -2001.4606 0 1116100 -2001.4607 -2001.4607 28.410158 32.524156 28.914965 23.791354 -2001.4607 0 1116200 -2001.4607 -2001.4607 3.8917827 8.4149824 -1.3521955 4.6125611 -2001.4607 0 1116300 -2001.4607 -2001.4607 -3.8014761 5.1751375 -5.8998934 -10.679672 -2001.4607 0 1116400 -2001.4607 -2001.4607 1.8244207 1.7029184 3.3913796 0.37896411 -2001.4607 0 1116500 -2001.4607 -2001.4607 -1.8310815 0.31825562 -5.2467256 -0.56477438 -2001.4607 0 1116600 -2001.4607 -2001.4607 -0.75455061 -1.090561 -0.37662383 -0.79646702 -2001.4607 0 1116700 -2001.4607 -2001.4607 -0.0078930237 -0.011810124 -0.0082425289 -0.0036264178 -2001.4607 0 1116800 -2001.4607 -2001.4607 -0.0027821256 -0.0045085266 -0.001524474 -0.0023133761 -2001.4607 0 1116900 -2001.4607 -2001.4607 -0.0019532993 -0.00069728054 -0.0027880094 -0.0023746079 -2001.4607 0 1117000 -2001.4607 -2001.4607 -1.0117639e-07 -5.5585847e-07 4.510576e-07 -1.9872831e-07 -2001.4607 0 1117081 -2001.4607 -2001.4607 -1.2199121e-07 -1.6516705e-07 -6.5372354e-08 -1.3543423e-07 -2001.4607 0 Loop time of 1.83928 on 1 procs for 1230 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.31743159 -2001.46070805 -2001.46070805 Force two-norm initial, final = 22.3974 1.98938e-10 Force max component initial, final = 20.5204 1.18733e-10 Final line search alpha, max atom move = 1 1.18733e-10 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4119 | 1.4119 | 1.4119 | 0.0 | 76.76 Neigh | 0.19218 | 0.19218 | 0.19218 | 0.0 | 10.45 Comm | 0.069992 | 0.069992 | 0.069992 | 0.0 | 3.81 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.06 Other | | 0.1638 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 205 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117081 -1999.6522 -1999.6522 12548.648 4595.2179 -2633.9838 35684.71 -1999.6522 0 1117100 -1999.8388 -1999.8388 -8347.5801 -10279.98 -12184.355 -2578.4045 -1999.8388 0 1117200 -1999.8626 -1999.8626 -152.3333 88.517661 -164.15413 -381.36343 -1999.8626 0 1117300 -1999.8632 -1999.8632 -57.58834 -28.166378 18.248656 -162.8473 -1999.8632 0 1117400 -1999.8632 -1999.8632 15.565725 13.65968 23.750477 9.2870183 -1999.8632 0 1117500 -1999.8632 -1999.8632 1.2682041 0.99670042 1.7259875 1.0819244 -1999.8632 0 1117600 -1999.8632 -1999.8632 -0.093930034 0.084650104 -0.43242518 0.065984973 -1999.8632 0 1117700 -1999.8632 -1999.8632 0.0081431041 0.010397849 -0.16391149 0.17794295 -1999.8632 0 1117800 -1999.8632 -1999.8632 -0.036960053 -0.081113737 -0.052333446 0.022567023 -1999.8632 0 1117900 -1999.8632 -1999.8632 0.0021716356 -0.00015897757 0.0077589749 -0.0010850904 -1999.8632 0 1118000 -1999.8632 -1999.8632 0.00017664707 0.00078144101 4.9826631e-05 -0.00030132642 -1999.8632 0 1118100 -1999.8632 -1999.8632 -1.239799e-05 -1.5842883e-05 -7.9612415e-06 -1.3389844e-05 -1999.8632 0 1118200 -1999.8632 -1999.8632 3.1584942e-07 8.5443612e-07 7.2825056e-07 -6.3513843e-07 -1999.8632 0 1118250 -1999.8632 -1999.8632 1.6358037e-07 -4.397311e-08 -4.2789945e-10 5.3514213e-07 -1999.8632 0 Loop time of 1.77588 on 1 procs for 1169 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.65223146 -1999.86317243 -1999.86317243 Force two-norm initial, final = 27.3964 4.96055e-10 Force max component initial, final = 25.6524 3.84649e-10 Final line search alpha, max atom move = 1 3.84649e-10 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3516 | 1.3516 | 1.3516 | 0.0 | 76.11 Neigh | 0.19821 | 0.19821 | 0.19821 | 0.0 | 11.16 Comm | 0.067662 | 0.067662 | 0.067662 | 0.0 | 3.81 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.06 Other | | 0.157 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 194 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118250 -1997.9561 -1997.9561 13288.603 2850.881 -1570.9419 38585.871 -1997.9561 0 1118300 -1998.1878 -1998.1878 478.51984 959.48758 926.27333 -450.20139 -1998.1878 0 1118400 -1998.1954 -1998.1954 -88.00648 252.79025 23.17601 -539.9857 -1998.1954 0 1118500 -1998.1956 -1998.1956 10.381733 1.9436614 18.537127 10.664411 -1998.1956 0 1118600 -1998.1956 -1998.1956 14.199956 3.7582312 32.300496 6.5411409 -1998.1956 0 1118700 -1998.1956 -1998.1956 -7.0179199 -1.3214325 -11.04421 -8.6881167 -1998.1956 0 1118800 -1998.1956 -1998.1956 0.033921052 1.1522666 -0.63333832 -0.41716512 -1998.1956 0 1118900 -1998.1956 -1998.1956 -0.23590775 -0.24676995 -0.73390365 0.27295034 -1998.1956 0 1119000 -1998.1956 -1998.1956 -0.0063604108 -0.0039199873 -0.029670611 0.014509366 -1998.1956 0 1119100 -1998.1956 -1998.1956 -0.0036729481 0.00061966856 -0.0057397918 -0.0058987211 -1998.1956 0 1119200 -1998.1956 -1998.1956 0.00042609057 0.00021062699 0.00037619699 0.00069144772 -1998.1956 0 1119300 -1998.1956 -1998.1956 -2.3267286e-05 -2.1341157e-05 -2.7993333e-05 -2.046737e-05 -1998.1956 0 1119400 -1998.1956 -1998.1956 7.4362815e-07 2.0107018e-06 -2.3879678e-08 2.4406237e-07 -1998.1956 0 1119439 -1998.1956 -1998.1956 -5.6496183e-08 -3.207149e-08 -7.9423636e-08 -5.7993423e-08 -1998.1956 0 Loop time of 1.83936 on 1 procs for 1189 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.95605495 -1998.19561334 -1998.19561334 Force two-norm initial, final = 29.4129 1.05283e-10 Force max component initial, final = 27.7534 5.71606e-11 Final line search alpha, max atom move = 1 5.71606e-11 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3619 | 1.3619 | 1.3619 | 0.0 | 74.04 Neigh | 0.24697 | 0.24697 | 0.24697 | 0.0 | 13.43 Comm | 0.071076 | 0.071076 | 0.071076 | 0.0 | 3.86 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.02 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.06 Other | | 0.158 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 267 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119439 -1996.3545 -1996.3545 12854.299 985.24862 -825.95754 38403.606 -1996.3545 0 1119500 -1996.5791 -1996.5791 287.90897 408.737 148.52875 306.46117 -1996.5791 0 1119600 -1996.5868 -1996.5868 119.93222 113.20786 122.71093 123.87785 -1996.5868 0 1119700 -1996.5869 -1996.5869 15.338853 45.021978 -10.890094 11.884675 -1996.5869 0 1119800 -1996.5869 -1996.5869 5.4037883 19.320609 1.584748 -4.6939919 -1996.5869 0 1119900 -1996.5869 -1996.5869 -0.53684506 -1.8549509 1.472362 -1.2279463 -1996.5869 0 1120000 -1996.5869 -1996.5869 -0.5791219 0.94862089 0.13699403 -2.8229806 -1996.5869 0 1120100 -1996.5869 -1996.5869 0.56810858 1.0286791 0.45224136 0.22340527 -1996.5869 0 1120200 -1996.5869 -1996.5869 0.0072833786 0.11596628 -0.082153885 -0.011962254 -1996.5869 0 1120224 -1996.5869 -1996.5869 0.0039565256 -0.0059825563 0.0045645334 0.0132876 -1996.5869 0 Loop time of 1.22577 on 1 procs for 785 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.35445674 -1996.58688952 -1996.58688952 Force two-norm initial, final = 29.1664 1.15592e-05 Force max component initial, final = 27.6394 9.56256e-06 Final line search alpha, max atom move = 1 9.56256e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88225 | 0.88225 | 0.88225 | 0.0 | 71.98 Neigh | 0.19436 | 0.19436 | 0.19436 | 0.0 | 15.86 Comm | 0.047674 | 0.047674 | 0.047674 | 0.0 | 3.89 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.06 Other | | 0.1006 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 212 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120224 -1994.9074 -1994.9074 11925.95 2.4423166 -362.18923 36137.596 -1994.9074 0 1120300 -1995.1083 -1995.1083 142.63418 -2.8292626 358.11655 72.61526 -1995.1083 0 1120400 -1995.1107 -1995.1107 -74.58486 18.954606 -148.7246 -93.984583 -1995.1107 0 1120500 -1995.1109 -1995.1109 17.893561 1.7032685 25.169165 26.80825 -1995.1109 0 1120600 -1995.1109 -1995.1109 -1.199529 -1.1356249 -0.71164691 -1.7513152 -1995.1109 0 1120700 -1995.1109 -1995.1109 -1.2472405 -0.9705632 -1.9473775 -0.8237807 -1995.1109 0 1120800 -1995.1109 -1995.1109 -0.5388511 -0.28513035 -0.58187144 -0.7495515 -1995.1109 0 1120900 -1995.1109 -1995.1109 -0.00013773815 -0.0044211797 -0.00057871567 0.0045866809 -1995.1109 0 1121000 -1995.1109 -1995.1109 3.4923121e-07 1.2916143e-06 4.2724074e-08 -2.8664474e-07 -1995.1109 0 1121100 -1995.1109 -1995.1109 1.406654e-07 -2.0867306e-07 4.0482749e-07 2.2584175e-07 -1995.1109 0 1121145 -1995.1109 -1995.1109 -5.0438005e-08 9.5368869e-09 -1.2449755e-07 -3.6353351e-08 -1995.1109 0 Loop time of 1.43795 on 1 procs for 921 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.90736682 -1995.11087017 -1995.11087017 Force two-norm initial, final = 27.4077 1.337e-10 Force max component initial, final = 26.0249 8.97066e-11 Final line search alpha, max atom move = 1 8.97066e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0564 | 1.0564 | 1.0564 | 0.0 | 73.46 Neigh | 0.20124 | 0.20124 | 0.20124 | 0.0 | 13.99 Comm | 0.056822 | 0.056822 | 0.056822 | 0.0 | 3.95 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.06 Other | | 0.1225 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 221 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121145 -1993.6349 -1993.6349 10689.292 -659.63053 -97.898739 32825.406 -1993.6349 0 1121200 -1993.7968 -1993.7968 1793.8673 2436.6515 2105.1836 839.76672 -1993.7968 0 1121300 -1993.8019 -1993.8019 -142.25931 -110.50301 -75.558744 -240.71617 -1993.8019 0 1121400 -1993.802 -1993.802 3.0989233 -63.402885 36.847157 35.852498 -1993.802 0 1121500 -1993.802 -1993.802 -1.6904901 6.2211262 -7.4194216 -3.8731749 -1993.802 0 1121600 -1993.802 -1993.802 -0.089729694 -0.11218404 -0.086410731 -0.070594312 -1993.802 0 1121609 -1993.802 -1993.802 0.55092101 0.98836864 0.4825136 0.1818808 -1993.802 0 Loop time of 0.820815 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.63489804 -1993.80197852 -1993.80197852 Force two-norm initial, final = 24.8694 0.00081023 Force max component initial, final = 23.6538 0.000712678 Final line search alpha, max atom move = 1 0.000712678 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5249 | 0.5249 | 0.5249 | 0.0 | 63.95 Neigh | 0.19969 | 0.19969 | 0.19969 | 0.0 | 24.33 Comm | 0.03423 | 0.03423 | 0.03423 | 0.0 | 4.17 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.05 Other | | 0.06146 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 213 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121609 -1993.9502 -1993.9502 -1086.2163 -253.14164 392.02982 -3397.5371 -1993.9502 0 1121700 -1993.9523 -1993.9523 -41.250713 278.05739 -388.3163 -13.493227 -1993.9523 0 1121800 -1993.9523 -1993.9523 11.962019 12.917709 9.5559492 13.412397 -1993.9523 0 1121900 -1993.9523 -1993.9523 -0.17780491 -0.93301385 -0.81799938 1.2175985 -1993.9523 0 1122000 -1993.9523 -1993.9523 0.0012367197 -0.0607482 -0.52278368 0.58724203 -1993.9523 0 1122100 -1993.9523 -1993.9523 0.0090646332 0.02691038 -0.013214248 0.013497768 -1993.9523 0 1122200 -1993.9523 -1993.9523 0.007580303 -0.0051032225 0.039290955 -0.011446824 -1993.9523 0 1122300 -1993.9523 -1993.9523 0.0002553193 9.8220277e-05 3.4205978e-05 0.00063353164 -1993.9523 0 1122400 -1993.9523 -1993.9523 -6.4248056e-07 -2.4103793e-06 -1.1615628e-06 1.6445004e-06 -1993.9523 0 1122445 -1993.9523 -1993.9523 7.2543413e-07 1.2724517e-06 5.2272489e-07 3.8112578e-07 -1993.9523 0 Loop time of 1.21118 on 1 procs for 836 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.95021404 -1993.95230666 -1993.95230666 Force two-norm initial, final = 2.59394 1.0343e-09 Force max component initial, final = 2.44964 9.17388e-10 Final line search alpha, max atom move = 1 9.17388e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96963 | 0.96963 | 0.96963 | 0.0 | 80.06 Neigh | 0.082334 | 0.082334 | 0.082334 | 0.0 | 6.80 Comm | 0.044803 | 0.044803 | 0.044803 | 0.0 | 3.70 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.06 Other | | 0.1135 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 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 : 1122445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122445 -1992.6937 -1992.6937 9233.3062 -1132.6039 57.437908 28775.085 -1992.6937 0 1122500 -1992.8183 -1992.8183 1755.982 1313.4527 1380.2344 2574.2591 -1992.8183 0 1122600 -1992.8221 -1992.8221 -23.313242 -53.244135 -17.339968 0.64437842 -1992.8221 0 1122700 -1992.8222 -1992.8222 9.6803047 16.087916 14.765544 -1.8125455 -1992.8222 0 1122800 -1992.8222 -1992.8222 -4.2905483 -14.910561 1.4735615 0.56535411 -1992.8222 0 1122900 -1992.8222 -1992.8222 -0.061634166 -0.34566492 -0.33480206 0.49556447 -1992.8222 0 1123000 -1992.8222 -1992.8222 -0.0044154232 -0.0050093191 -0.0037498909 -0.0044870596 -1992.8222 0 1123100 -1992.8222 -1992.8222 -3.955968e-06 9.4730274e-08 3.4517021e-06 -1.5414336e-05 -1992.8222 0 1123200 -1992.8222 -1992.8222 -4.1877172e-06 -2.6691171e-06 -4.4061713e-06 -5.4878632e-06 -1992.8222 0 1123300 -1992.8222 -1992.8222 -8.0972417e-08 -6.4748788e-08 -1.08086e-07 -7.0082461e-08 -1992.8222 0 1123346 -1992.8222 -1992.8222 1.4896917e-07 5.2348946e-07 2.796009e-07 -3.5618286e-07 -1992.8222 0 Loop time of 1.37818 on 1 procs for 901 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.69374127 -1992.82218308 -1992.82218308 Force two-norm initial, final = 21.7923 5.01728e-10 Force max component initial, final = 20.7456 3.7763e-10 Final line search alpha, max atom move = 1 3.7763e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0284 | 1.0284 | 1.0284 | 0.0 | 74.62 Neigh | 0.17552 | 0.17552 | 0.17552 | 0.0 | 12.74 Comm | 0.053066 | 0.053066 | 0.053066 | 0.0 | 3.85 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.06 Other | | 0.1201 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 191 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123346 -1991.7723 -1991.7723 7763.1616 -1390.6135 157.43823 24522.66 -1991.7723 0 1123400 -1991.8641 -1991.8641 1026.0595 1431.0596 2743.7811 -1096.6624 -1991.8641 0 1123500 -1991.8667 -1991.8667 -71.033448 -120.76733 -32.067363 -60.265651 -1991.8667 0 1123600 -1991.8667 -1991.8667 -4.4767718 3.0771988 0.19722174 -16.704736 -1991.8667 0 1123700 -1991.8667 -1991.8667 10.627798 8.8938474 12.182751 10.806796 -1991.8667 0 1123800 -1991.8667 -1991.8667 -2.2251684 -3.2100627 -1.7276546 -1.7377879 -1991.8667 0 1123900 -1991.8667 -1991.8667 -0.015546629 -0.056365717 -0.0072180406 0.016943871 -1991.8667 0 1124000 -1991.8667 -1991.8667 -0.00049131721 -0.00090502208 0.00037965349 -0.00094858305 -1991.8667 0 1124009 -1991.8667 -1991.8667 7.3255851e-05 0.00020664389 0.00010874525 -9.5621591e-05 -1991.8667 0 Loop time of 1.03449 on 1 procs for 663 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.77231261 -1991.86669514 -1991.86669514 Force two-norm initial, final = 18.5789 3.99023e-07 Force max component initial, final = 17.6888 1.49131e-07 Final line search alpha, max atom move = 1 1.49131e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74658 | 0.74658 | 0.74658 | 0.0 | 72.17 Neigh | 0.15983 | 0.15983 | 0.15983 | 0.0 | 15.45 Comm | 0.04101 | 0.04101 | 0.04101 | 0.0 | 3.96 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.06 Other | | 0.0863 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 172 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124009 -1991.0142 -1991.0142 6287.3809 -1493.5436 75.398426 20280.288 -1991.0142 0 1124100 -1991.0794 -1991.0794 58.415435 177.65206 -10.238505 7.8327516 -1991.0794 0 1124200 -1991.0796 -1991.0796 -17.427114 -9.2392092 -9.11771 -33.924423 -1991.0796 0 1124300 -1991.0797 -1991.0797 -29.488645 -40.853872 -12.589935 -35.02213 -1991.0797 0 1124400 -1991.0797 -1991.0797 0.24820085 -2.259666 1.1645573 1.8397112 -1991.0797 0 1124500 -1991.0797 -1991.0797 -0.44810515 -0.76284529 -0.049014337 -0.53245581 -1991.0797 0 1124600 -1991.0797 -1991.0797 -0.053784802 -0.12501316 0.11593661 -0.15227786 -1991.0797 0 1124700 -1991.0797 -1991.0797 -0.027082899 -0.024093068 -0.059959407 0.0028037785 -1991.0797 0 1124800 -1991.0797 -1991.0797 0.0038592346 0.0033766898 0.0057362661 0.0024647479 -1991.0797 0 1124900 -1991.0797 -1991.0797 1.8443959e-06 -1.4814769e-07 1.1426445e-06 4.5386908e-06 -1991.0797 0 1124981 -1991.0797 -1991.0797 1.6741896e-08 6.7543969e-07 4.5599642e-08 -6.7081365e-07 -1991.0797 0 Loop time of 1.47107 on 1 procs for 972 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.01419329 -1991.0796539 -1991.0796539 Force two-norm initial, final = 15.3747 6.90596e-10 Force max component initial, final = 14.6352 4.8763e-10 Final line search alpha, max atom move = 1 4.8763e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1187 | 1.1187 | 1.1187 | 0.0 | 76.05 Neigh | 0.16319 | 0.16319 | 0.16319 | 0.0 | 11.09 Comm | 0.056409 | 0.056409 | 0.056409 | 0.0 | 3.83 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.06 Other | | 0.1317 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 180 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124981 -1990.411 -1990.411 4987.0838 -1321.1261 90.984137 16191.393 -1990.411 0 1125000 -1990.4476 -1990.4476 -2833.3601 73.718292 -4056.1937 -4517.605 -1990.4476 0 1125100 -1990.453 -1990.453 -116.95011 -197.35634 70.215414 -223.70941 -1990.453 0 1125200 -1990.4532 -1990.4532 -39.673608 -39.505911 -91.802275 12.287362 -1990.4532 0 1125300 -1990.4532 -1990.4532 10.448274 0.21193888 19.191898 11.940986 -1990.4532 0 1125400 -1990.4532 -1990.4532 3.4976096 11.826357 -0.90742965 -0.42609882 -1990.4532 0 1125500 -1990.4532 -1990.4532 0.77370225 -1.1303615 1.2500583 2.2014099 -1990.4532 0 1125600 -1990.4532 -1990.4532 0.87558729 1.4210732 2.3204773 -1.1147887 -1990.4532 0 1125665 -1990.4532 -1990.4532 -0.20626782 -0.53463489 0.28316252 -0.36733109 -1990.4532 0 Loop time of 1.0589 on 1 procs for 684 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.41097316 -1990.45321402 -1990.45321402 Force two-norm initial, final = 12.2771 0.000548458 Force max component initial, final = 11.6888 0.000386089 Final line search alpha, max atom move = 1 0.000386089 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77047 | 0.77047 | 0.77047 | 0.0 | 72.76 Neigh | 0.15584 | 0.15584 | 0.15584 | 0.0 | 14.72 Comm | 0.041852 | 0.041852 | 0.041852 | 0.0 | 3.95 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.06 Other | | 0.09 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 168 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125665 -1989.9548 -1989.9548 3733.3519 -1106.0684 116.03724 12190.087 -1989.9548 0 1125700 -1989.9779 -1989.9779 103.26925 134.09355 338.78903 -163.07482 -1989.9779 0 1125800 -1989.9792 -1989.9792 -13.563063 4.2796487 -95.917054 50.948217 -1989.9792 0 1125900 -1989.9793 -1989.9793 5.7351399 2.5290563 4.7761669 9.9001966 -1989.9793 0 1126000 -1989.9793 -1989.9793 6.6734701 1.3458757 20.049122 -1.3745875 -1989.9793 0 1126100 -1989.9793 -1989.9793 0.37385056 0.016429033 0.48087049 0.62425215 -1989.9793 0 1126200 -1989.9793 -1989.9793 -0.091571124 0.4696268 0.10075204 -0.84509222 -1989.9793 0 1126296 -1989.9793 -1989.9793 -0.034457392 -0.026464182 -0.053401051 -0.023506943 -1989.9793 0 Loop time of 0.982478 on 1 procs for 631 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.95481762 -1989.97926954 -1989.97926954 Force two-norm initial, final = 9.2504 4.87453e-05 Force max component initial, final = 8.80289 3.85708e-05 Final line search alpha, max atom move = 1 3.85708e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70041 | 0.70041 | 0.70041 | 0.0 | 71.29 Neigh | 0.16252 | 0.16252 | 0.16252 | 0.0 | 16.54 Comm | 0.038656 | 0.038656 | 0.038656 | 0.0 | 3.93 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.05 Other | | 0.08023 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62458 ave 62458 max 62458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62458 Ave neighs/atom = 538.431 Neighbor list builds = 178 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126296 -1989.6392 -1989.6392 2567.0868 -789.25439 42.263666 8448.2511 -1989.6392 0 1126300 -1989.6436 -1989.6436 -8886.8043 -12425.811 -12734.937 -1499.6643 -1989.6436 0 1126400 -1989.651 -1989.651 -192.73786 -360.81115 51.3959 -268.79832 -1989.651 0 1126500 -1989.651 -1989.651 -7.6751693 -18.53248 -7.2349316 2.7419037 -1989.651 0 1126600 -1989.651 -1989.651 -0.41350203 -0.58598206 -1.7715651 1.1170411 -1989.651 0 1126700 -1989.651 -1989.651 -0.54965281 4.6449566 -6.4165119 0.12259684 -1989.651 0 1126800 -1989.651 -1989.651 0.00089064873 -0.0013608783 0.003468705 0.00056411954 -1989.651 0 1126879 -1989.651 -1989.651 0.00067493855 -0.0026013107 0.0024872329 0.0021388934 -1989.651 0 Loop time of 0.89092 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 = -1989.63916207 -1989.65100558 -1989.65100558 Force two-norm initial, final = 6.4081 3.04754e-06 Force max component initial, final = 6.10221 1.87927e-06 Final line search alpha, max atom move = 1 1.87927e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65314 | 0.65314 | 0.65314 | 0.0 | 73.31 Neigh | 0.12743 | 0.12743 | 0.12743 | 0.0 | 14.30 Comm | 0.034871 | 0.034871 | 0.034871 | 0.0 | 3.91 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.06 Other | | 0.07485 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62450 ave 62450 max 62450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62450 Ave neighs/atom = 538.362 Neighbor list builds = 138 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126879 -1989.4597 -1989.4597 1499.6201 -457.61052 144.12977 4812.3411 -1989.4597 0 1126900 -1989.4631 -1989.4631 54.76509 144.52116 102.86101 -83.086906 -1989.4631 0 1127000 -1989.4636 -1989.4636 -23.247755 -29.720201 -22.795342 -17.227723 -1989.4636 0 1127100 -1989.4636 -1989.4636 -1.9485844 -0.48735612 3.782838 -9.1412352 -1989.4636 0 1127200 -1989.4636 -1989.4636 -1.321387 -1.9682363 -1.7385856 -0.25733899 -1989.4636 0 1127300 -1989.4636 -1989.4636 1.3365141 0.51679563 1.2845554 2.2081911 -1989.4636 0 1127400 -1989.4636 -1989.4636 0.14292362 0.20493441 0.12400447 0.099831978 -1989.4636 0 1127500 -1989.4636 -1989.4636 0.0070052289 0.0201808 0.005075587 -0.0042407008 -1989.4636 0 1127600 -1989.4636 -1989.4636 -0.0031801705 -0.004759472 -0.0048455507 6.4511198e-05 -1989.4636 0 1127700 -1989.4636 -1989.4636 -1.7263613e-06 -2.1307203e-06 -1.1815965e-06 -1.866767e-06 -1989.4636 0 1127743 -1989.4636 -1989.4636 2.6372562e-10 4.7534106e-08 2.3166873e-08 -6.9909802e-08 -1989.4636 0 Loop time of 1.2824 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.45971725 -1989.46361141 -1989.46361141 Force two-norm initial, final = 3.65071 8.78242e-11 Force max component initial, final = 3.47655 5.05047e-11 Final line search alpha, max atom move = 1 5.05047e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98653 | 0.98653 | 0.98653 | 0.0 | 76.93 Neigh | 0.13102 | 0.13102 | 0.13102 | 0.0 | 10.22 Comm | 0.049093 | 0.049093 | 0.049093 | 0.0 | 3.83 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.06 Other | | 0.1148 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62394 ave 62394 max 62394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62394 Ave neighs/atom = 537.879 Neighbor list builds = 136 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127743 -1989.4144 -1989.4144 474.07155 98.736204 4.6334311 1318.845 -1989.4144 0 1127800 -1989.4147 -1989.4147 105.42336 132.66174 72.692725 110.9156 -1989.4147 0 1127900 -1989.4147 -1989.4147 -4.5053961 -3.7455328 -1.7167704 -8.0538851 -1989.4147 0 1128000 -1989.4147 -1989.4147 0.11779728 0.040842318 0.11996465 0.19258486 -1989.4147 0 1128100 -1989.4147 -1989.4147 -0.0038018433 0.0057493934 -0.04012315 0.022968227 -1989.4147 0 1128200 -1989.4147 -1989.4147 -0.00037174719 -0.0003849418 -0.00038521751 -0.00034508226 -1989.4147 0 1128300 -1989.4147 -1989.4147 -3.4120831e-07 -8.5887175e-08 -6.2371182e-07 -3.1402593e-07 -1989.4147 0 1128379 -1989.4147 -1989.4147 -1.2816239e-08 -2.2190898e-08 -2.4350034e-08 8.092215e-09 -1989.4147 0 Loop time of 0.910397 on 1 procs for 636 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.41443745 -1989.41472305 -1989.41472305 Force two-norm initial, final = 0.995659 4.08771e-11 Force max component initial, final = 0.952857 1.75933e-11 Final line search alpha, max atom move = 1 1.75933e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73807 | 0.73807 | 0.73807 | 0.0 | 81.07 Neigh | 0.053952 | 0.053952 | 0.053952 | 0.0 | 5.93 Comm | 0.033141 | 0.033141 | 0.033141 | 0.0 | 3.64 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.06 Other | | 0.08453 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62405 ave 62405 max 62405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62405 Ave neighs/atom = 537.974 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 : 1128379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128379 -1989.502 -1989.502 -606.91415 237.66411 31.34119 -2089.7478 -1989.502 0 1128400 -1989.5027 -1989.5027 463.11949 722.73662 183.04069 483.58115 -1989.5027 0 1128500 -1989.5028 -1989.5028 -5.6479647 -15.037992 -5.6267886 3.7208863 -1989.5028 0 1128600 -1989.5028 -1989.5028 -0.63568908 -0.77056082 -0.48629105 -0.65021536 -1989.5028 0 1128700 -1989.5028 -1989.5028 -0.05872532 -0.66241218 0.17796047 0.30827575 -1989.5028 0 1128800 -1989.5028 -1989.5028 0.018722935 0.020939601 0.03505053 0.00017867457 -1989.5028 0 1128900 -1989.5028 -1989.5028 9.4837463e-06 -4.5838785e-05 8.0048341e-05 -5.758317e-06 -1989.5028 0 1129000 -1989.5028 -1989.5028 1.8997755e-08 1.1862211e-07 -2.7945572e-07 2.1782688e-07 -1989.5028 0 1129073 -1989.5028 -1989.5028 -2.1459581e-08 -1.9359448e-08 6.2503249e-09 -5.126962e-08 -1989.5028 0 Loop time of 1.03598 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 = -1989.50197052 -1989.50277759 -1989.50277759 Force two-norm initial, final = 1.59308 5.33221e-11 Force max component initial, final = 1.50987 3.70431e-11 Final line search alpha, max atom move = 1 3.70431e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80493 | 0.80493 | 0.80493 | 0.0 | 77.70 Neigh | 0.098529 | 0.098529 | 0.098529 | 0.0 | 9.51 Comm | 0.039048 | 0.039048 | 0.039048 | 0.0 | 3.77 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.06 Other | | 0.09269 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62389 ave 62389 max 62389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62389 Ave neighs/atom = 537.836 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129073 -1989.7232 -1989.7232 -1710.1939 488.75377 -65.308004 -5554.0276 -1989.7232 0 1129100 -1989.7281 -1989.7281 348.90087 1547.8763 -738.79086 237.61719 -1989.7281 0 1129200 -1989.7287 -1989.7287 14.404122 -16.498003 46.36389 13.346479 -1989.7287 0 1129300 -1989.7287 -1989.7287 7.6022822 6.8205519 7.0685242 8.9177705 -1989.7287 0 1129400 -1989.7287 -1989.7287 -1.3922996 -1.9192034 -0.97291554 -1.2847797 -1989.7287 0 1129500 -1989.7287 -1989.7287 -0.32518644 -0.012455365 -0.68524335 -0.27786059 -1989.7287 0 1129600 -1989.7287 -1989.7287 -0.044286359 0.017020395 -0.26186602 0.11198655 -1989.7287 0 1129670 -1989.7287 -1989.7287 0.13597439 0.35618572 0.13810981 -0.086372376 -1989.7287 0 Loop time of 0.93387 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 = -1989.72322584 -1989.72870412 -1989.72870412 Force two-norm initial, final = 4.20907 0.000331874 Force max component initial, final = 4.0127 0.000257307 Final line search alpha, max atom move = 1 0.000257307 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69594 | 0.69594 | 0.69594 | 0.0 | 74.52 Neigh | 0.1207 | 0.1207 | 0.1207 | 0.0 | 12.92 Comm | 0.036123 | 0.036123 | 0.036123 | 0.0 | 3.87 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.06 Other | | 0.08041 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62413 ave 62413 max 62413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62413 Ave neighs/atom = 538.043 Neighbor list builds = 130 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 : 1129670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129670 -1990.0816 -1990.0816 -2802.7122 646.63427 -165.3033 -8889.4675 -1990.0816 0 1129700 -1990.0947 -1990.0947 -690.06445 -837.40909 -2856.3577 1623.5735 -1990.0947 0 1129800 -1990.0959 -1990.0959 -82.827843 28.770043 -81.684933 -195.56864 -1990.0959 0 1129900 -1990.0959 -1990.0959 -4.3495338 -17.351988 0.16963672 4.1337501 -1990.0959 0 1130000 -1990.0959 -1990.0959 1.6353016 1.4287496 2.682433 0.79472218 -1990.0959 0 1130100 -1990.0959 -1990.0959 1.2769748 1.6040136 0.85892967 1.3679813 -1990.0959 0 1130200 -1990.0959 -1990.0959 0.0015416756 0.001806672 0.014628453 -0.011810099 -1990.0959 0 1130300 -1990.0959 -1990.0959 -0.00095041297 -0.0018998754 -0.0005743666 -0.00037699692 -1990.0959 0 1130350 -1990.0959 -1990.0959 4.425971e-06 -0.00016041893 -1.6539889e-05 0.00019023673 -1990.0959 0 Loop time of 1.08571 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 = -1990.0816376 -1990.09590893 -1990.09590893 Force two-norm initial, final = 6.72946 2.74469e-07 Force max component initial, final = 6.42176 1.37426e-07 Final line search alpha, max atom move = 1 1.37426e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78923 | 0.78923 | 0.78923 | 0.0 | 72.69 Neigh | 0.16229 | 0.16229 | 0.16229 | 0.0 | 14.95 Comm | 0.042244 | 0.042244 | 0.042244 | 0.0 | 3.89 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.06 Other | | 0.09117 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62453 ave 62453 max 62453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62453 Ave neighs/atom = 538.388 Neighbor list builds = 162 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130350 -1990.5833 -1990.5833 -3649.1321 1078.8308 -51.050795 -11975.176 -1990.5833 0 1130400 -1990.609 -1990.609 -39.416555 -75.167916 -376.21103 333.12928 -1990.609 0 1130500 -1990.6102 -1990.6102 20.58899 92.757881 -69.939441 38.94853 -1990.6102 0 1130600 -1990.6102 -1990.6102 7.6276312 12.166761 -1.9095906 12.625723 -1990.6102 0 1130700 -1990.6102 -1990.6102 -0.16966525 0.67021679 -4.3724465 3.193234 -1990.6102 0 1130800 -1990.6102 -1990.6102 -0.049741141 -0.17037366 -0.48024503 0.50139527 -1990.6102 0 1130900 -1990.6102 -1990.6102 0.021865559 -0.23763588 0.31487699 -0.011644435 -1990.6102 0 1131000 -1990.6102 -1990.6102 -0.00010892177 0.00011951891 0.00012904699 -0.00057533121 -1990.6102 0 1131100 -1990.6102 -1990.6102 -1.0101382e-06 6.6489839e-05 -6.1441302e-05 -8.0789513e-06 -1990.6102 0 1131200 -1990.6102 -1990.6102 -4.2163131e-07 -5.4934388e-07 -4.6533821e-08 -6.6901621e-07 -1990.6102 0 1131230 -1990.6102 -1990.6102 -2.0187904e-07 -2.49641e-07 -2.6965112e-08 -3.2903102e-07 -1990.6102 0 Loop time of 1.40006 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.58329956 -1990.61016807 -1990.61016807 Force two-norm initial, final = 9.08666 3.16919e-10 Force max component initial, final = 8.64924 2.37647e-10 Final line search alpha, max atom move = 1 2.37647e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0435 | 1.0435 | 1.0435 | 0.0 | 74.53 Neigh | 0.1783 | 0.1783 | 0.1783 | 0.0 | 12.73 Comm | 0.054291 | 0.054291 | 0.054291 | 0.0 | 3.88 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.06 Other | | 0.123 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 184 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131230 -1991.235 -1991.235 -4812.6941 1059.9106 -180.8064 -15317.186 -1991.235 0 1131300 -1991.2781 -1991.2781 -678.02141 -1202.9366 378.41546 -1209.5431 -1991.2781 0 1131400 -1991.2793 -1991.2793 -15.287259 -41.659691 -11.681974 7.4798883 -1991.2793 0 1131500 -1991.2793 -1991.2793 -70.753725 -80.744485 -28.880196 -102.63649 -1991.2793 0 1131600 -1991.2793 -1991.2793 -0.51455618 -5.1864856 -1.120239 4.763056 -1991.2793 0 1131700 -1991.2793 -1991.2793 -0.54332293 -1.0577714 -0.029022419 -0.54317495 -1991.2793 0 1131800 -1991.2793 -1991.2793 0.2167997 -0.69826045 1.0772028 0.27145672 -1991.2793 0 1131892 -1991.2793 -1991.2793 0.078731902 0.30184653 -0.21191096 0.14626014 -1991.2793 0 Loop time of 1.05864 on 1 procs for 662 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.23501077 -1991.27933803 -1991.27933803 Force two-norm initial, final = 11.5994 0.000295521 Force max component initial, final = 11.0603 0.00021788 Final line search alpha, max atom move = 1 0.00021788 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75736 | 0.75736 | 0.75736 | 0.0 | 71.54 Neigh | 0.17248 | 0.17248 | 0.17248 | 0.0 | 16.29 Comm | 0.0414 | 0.0414 | 0.0414 | 0.0 | 3.91 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.05 Other | | 0.08667 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62517 ave 62517 max 62517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62517 Ave neighs/atom = 538.94 Neighbor list builds = 184 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131892 -1992.045 -1992.045 -5869.1238 1134.9261 -249.26506 -18493.033 -1992.045 0 1131900 -1992.0894 -1992.0894 -462.04152 -566.25907 1068.0935 -1887.959 -1992.0894 0 1132000 -1992.1107 -1992.1107 71.918874 -144.9545 115.10509 245.60604 -1992.1107 0 1132100 -1992.1109 -1992.1109 -9.1858656 -39.410737 24.636394 -12.783254 -1992.1109 0 1132200 -1992.1109 -1992.1109 8.7887431 38.417156 -35.076151 23.025224 -1992.1109 0 1132300 -1992.1109 -1992.1109 -0.91053829 -2.3889526 -0.81688657 0.47422424 -1992.1109 0 1132400 -1992.1109 -1992.1109 -1.4269276 -0.99190553 -1.9764829 -1.3123944 -1992.1109 0 1132500 -1992.1109 -1992.1109 -0.24602965 -0.28354634 -0.25955679 -0.19498582 -1992.1109 0 1132600 -1992.1109 -1992.1109 -0.0042263794 0.0019457052 -0.011735917 -0.0028889261 -1992.1109 0 1132700 -1992.1109 -1992.1109 0.00020712548 0.00026159368 0.00028014735 7.9635399e-05 -1992.1109 0 1132784 -1992.1109 -1992.1109 -1.3509334e-07 -1.7300043e-07 -2.2931847e-07 -2.9611301e-09 -1992.1109 0 Loop time of 1.35615 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 = -1992.04496004 -1992.11092423 -1992.11092423 Force two-norm initial, final = 14.0019 3.05441e-10 Force max component initial, final = 13.3491 1.65474e-10 Final line search alpha, max atom move = 1 1.65474e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0237 | 1.0237 | 1.0237 | 0.0 | 75.49 Neigh | 0.16354 | 0.16354 | 0.16354 | 0.0 | 12.06 Comm | 0.051406 | 0.051406 | 0.051406 | 0.0 | 3.79 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.06 Other | | 0.1165 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62565 ave 62565 max 62565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62565 Ave neighs/atom = 539.353 Neighbor list builds = 174 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132784 -1993.0212 -1993.0212 -6857.782 1081.8238 -137.56926 -21517.601 -1993.0212 0 1132800 -1993.0988 -1993.0988 409.15871 365.85453 -2197.3428 3058.9644 -1993.0988 0 1132900 -1993.112 -1993.112 -70.015833 -19.466228 -134.67913 -55.902143 -1993.112 0 1133000 -1993.1127 -1993.1127 -33.076252 20.303755 -79.387032 -40.145477 -1993.1127 0 1133100 -1993.1127 -1993.1127 1.1577229 -3.8002707 -1.0367523 8.3101919 -1993.1127 0 1133200 -1993.1127 -1993.1127 -4.5508796 5.3910615 -3.1708766 -15.872824 -1993.1127 0 1133300 -1993.1127 -1993.1127 -0.25779472 -0.52974458 0.38206334 -0.62570291 -1993.1127 0 1133400 -1993.1127 -1993.1127 0.22801095 0.52316897 -0.61409293 0.77495683 -1993.1127 0 1133500 -1993.1127 -1993.1127 0.11042479 0.17368526 0.05066098 0.10692814 -1993.1127 0 1133600 -1993.1127 -1993.1127 -1.3245104e-05 -3.4231655e-05 -1.5181566e-05 9.6779105e-06 -1993.1127 0 1133700 -1993.1127 -1993.1127 5.8757021e-06 5.1466498e-06 1.9706104e-06 1.0509846e-05 -1993.1127 0 1133713 -1993.1127 -1993.1127 8.7061544e-07 8.0722381e-07 8.5513217e-07 9.4949033e-07 -1993.1127 0 Loop time of 1.48491 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.02121166 -1993.11272528 -1993.11272528 Force two-norm initial, final = 16.2911 1.12526e-09 Force max component initial, final = 15.5262 6.85116e-10 Final line search alpha, max atom move = 1 6.85116e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0757 | 1.0757 | 1.0757 | 0.0 | 72.44 Neigh | 0.22752 | 0.22752 | 0.22752 | 0.0 | 15.32 Comm | 0.057371 | 0.057371 | 0.057371 | 0.0 | 3.86 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.06 Other | | 0.1232 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62565 ave 62565 max 62565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62565 Ave neighs/atom = 539.353 Neighbor list builds = 236 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133713 -1994.1691 -1994.1691 -7800.3274 954.72772 -0.063494448 -24355.646 -1994.1691 0 1133800 -1994.2876 -1994.2876 -81.138484 -162.03878 1779.7234 -1861.1 -1994.2876 0 1133900 -1994.2894 -1994.2894 -71.298844 -132.75645 -136.98657 55.846492 -1994.2894 0 1134000 -1994.2894 -1994.2894 25.611051 46.089751 -24.458007 55.20141 -1994.2894 0 1134100 -1994.2894 -1994.2894 -0.059966632 -0.94180401 0.29707566 0.46482845 -1994.2894 0 1134200 -1994.2894 -1994.2894 0.40062799 0.50624978 0.61804348 0.077590712 -1994.2894 0 1134300 -1994.2894 -1994.2894 0.25462137 0.41979143 0.3168589 0.027213779 -1994.2894 0 1134400 -1994.2894 -1994.2894 0.00050855833 -0.00069762921 0.0005314957 0.0016918085 -1994.2894 0 1134409 -1994.2894 -1994.2894 -0.00039838545 -0.0011289906 0.00072358133 -0.00078974705 -1994.2894 0 Loop time of 1.14615 on 1 procs for 696 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.16910468 -1994.28940876 -1994.28940876 Force two-norm initial, final = 18.4435 1.69151e-06 Force max component initial, final = 17.5659 8.13773e-07 Final line search alpha, max atom move = 1 8.13773e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80896 | 0.80896 | 0.80896 | 0.0 | 70.58 Neigh | 0.19907 | 0.19907 | 0.19907 | 0.0 | 17.37 Comm | 0.044731 | 0.044731 | 0.044731 | 0.0 | 3.90 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.05 Other | | 0.09262 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 216 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134409 -1995.4889 -1995.4889 -8859.2646 391.68487 4.4220021 -26973.901 -1995.4889 0 1134500 -1995.6384 -1995.6384 -2406.9265 -4685.3485 -385.20234 -2150.2288 -1995.6384 0 1134600 -1995.6397 -1995.6397 -2.7259769 -73.701071 38.062876 27.460265 -1995.6397 0 1134700 -1995.6397 -1995.6397 -16.09909 -11.947404 -23.459712 -12.890154 -1995.6397 0 1134800 -1995.6397 -1995.6397 -3.5696384 -0.9905875 -5.8312296 -3.8870982 -1995.6397 0 1134900 -1995.6397 -1995.6397 -1.1083301 -1.4344817 -1.0635599 -0.82694879 -1995.6397 0 1135000 -1995.6397 -1995.6397 0.0066161675 0.035672061 0.0018411586 -0.017664717 -1995.6397 0 1135100 -1995.6397 -1995.6397 0.0080651325 0.01346364 0.0082634299 0.0024683275 -1995.6397 0 1135200 -1995.6397 -1995.6397 7.1548958e-07 1.0064928e-06 -5.8336257e-07 1.7233385e-06 -1995.6397 0 1135299 -1995.6397 -1995.6397 -1.3504995e-08 -3.5721747e-08 -6.7914172e-08 6.3120935e-08 -1995.6397 0 Loop time of 1.40827 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.48889869 -1995.63969383 -1995.63969383 Force two-norm initial, final = 20.4247 8.03577e-11 Force max component initial, final = 19.4441 4.89309e-11 Final line search alpha, max atom move = 1 4.89309e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0514 | 1.0514 | 1.0514 | 0.0 | 74.66 Neigh | 0.18112 | 0.18112 | 0.18112 | 0.0 | 12.86 Comm | 0.053535 | 0.053535 | 0.053535 | 0.0 | 3.80 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.06 Other | | 0.1212 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 186 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135299 -1996.9634 -1996.9634 -9531.9629 -182.30078 376.2243 -28789.812 -1996.9634 0 1135300 -1996.9712 -1996.9712 4813.0792 6571.2988 6569.3227 1298.6161 -1996.9712 0 1135400 -1997.1402 -1997.1402 -686.07899 -1106.3561 -426.27243 -525.6084 -1997.1402 0 1135500 -1997.1406 -1997.1406 -118.04937 -129.65249 -102.29374 -122.2019 -1997.1406 0 1135600 -1997.1406 -1997.1406 -1.530501 -6.7613432 2.5973758 -0.42753564 -1997.1406 0 1135700 -1997.1406 -1997.1406 -5.575663 -11.469078 -0.9626616 -4.2952494 -1997.1406 0 1135800 -1997.1406 -1997.1406 4.4795392 9.1237862 1.9889033 2.3259282 -1997.1406 0 1135900 -1997.1406 -1997.1406 -0.00087722373 0.00025847611 -0.00095550789 -0.0019346394 -1997.1406 0 1136000 -1997.1406 -1997.1406 0.00017623546 0.00048914795 -6.1859324e-05 0.00010141775 -1997.1406 0 1136100 -1997.1406 -1997.1406 1.2809354e-07 1.6966765e-07 7.2432577e-08 1.4218039e-07 -1997.1406 0 1136120 -1997.1406 -1997.1406 1.6214483e-07 1.0232988e-07 9.0777417e-08 2.933272e-07 -1997.1406 0 Loop time of 1.34111 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.9634016 -1997.14058602 -1997.14058602 Force two-norm initial, final = 21.8265 2.39294e-10 Force max component initial, final = 20.7412 2.11333e-10 Final line search alpha, max atom move = 1 2.11333e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97393 | 0.97393 | 0.97393 | 0.0 | 72.62 Neigh | 0.20052 | 0.20052 | 0.20052 | 0.0 | 14.95 Comm | 0.052309 | 0.052309 | 0.052309 | 0.0 | 3.90 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.06 Other | | 0.1134 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 204 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136120 -1998.5497 -1998.5497 -10170.096 -1180.6787 615.55173 -29945.16 -1998.5497 0 1136200 -1998.7396 -1998.7396 -196.03459 -215.11007 -510.41138 137.41767 -1998.7396 0 1136300 -1998.7431 -1998.7431 2.7874615 -51.876185 37.671426 22.567144 -1998.7431 0 1136400 -1998.7431 -1998.7431 9.0450479 12.691143 5.205777 9.2382233 -1998.7431 0 1136500 -1998.7431 -1998.7431 -3.1425061 -21.238845 13.810849 -1.9995226 -1998.7431 0 1136600 -1998.7431 -1998.7431 1.8251121 6.2444251 -5.2228554 4.4537667 -1998.7431 0 1136700 -1998.7431 -1998.7431 0.36915222 0.21520017 0.39409182 0.49816466 -1998.7431 0 1136800 -1998.7431 -1998.7431 0.00013390996 -0.00070732607 0.00081340512 0.00029565084 -1998.7431 0 1136900 -1998.7431 -1998.7431 -1.8328947e-08 2.213341e-07 -3.1180279e-07 3.5481842e-08 -1998.7431 0 1136936 -1998.7431 -1998.7431 -1.2118218e-08 1.435992e-07 -1.1205242e-07 -6.7901431e-08 -1998.7431 0 Loop time of 1.27693 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.54970027 -1998.74312007 -1998.74312007 Force two-norm initial, final = 22.7267 1.4084e-10 Force max component initial, final = 21.5604 1.03315e-10 Final line search alpha, max atom move = 1 1.03315e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93167 | 0.93167 | 0.93167 | 0.0 | 72.96 Neigh | 0.18984 | 0.18984 | 0.18984 | 0.0 | 14.87 Comm | 0.049016 | 0.049016 | 0.049016 | 0.0 | 3.84 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.06 Other | | 0.1055 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 203 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136936 -2000.1621 -2000.1621 -10020.338 -2332.7899 1332.5666 -29060.791 -2000.1621 0 1137000 -2000.3453 -2000.3453 2056.2454 -1444.3971 5280.5962 2332.5369 -2000.3453 0 1137100 -2000.3486 -2000.3486 -80.765425 -195.86026 61.479387 -107.9154 -2000.3486 0 1137200 -2000.3487 -2000.3487 -74.048051 -105.06499 -80.075973 -37.003187 -2000.3487 0 1137300 -2000.3487 -2000.3487 -21.267408 -36.278355 -27.460637 -0.063232406 -2000.3487 0 1137400 -2000.3487 -2000.3487 -3.6388967 -10.079392 1.0389198 -1.876218 -2000.3487 0 1137500 -2000.3487 -2000.3487 1.2044192 -0.099372979 0.80818175 2.9044489 -2000.3487 0 1137600 -2000.3487 -2000.3487 -0.7853594 -0.72044867 -0.077308926 -1.5583206 -2000.3487 0 1137700 -2000.3487 -2000.3487 -0.21597201 -0.040171174 0.13746416 -0.74520901 -2000.3487 0 1137800 -2000.3487 -2000.3487 -0.060336243 -0.18443145 0.052382392 -0.048959667 -2000.3487 0 1137900 -2000.3487 -2000.3487 -0.010703933 -0.00040990477 -0.029812793 -0.0018891019 -2000.3487 0 1138000 -2000.3487 -2000.3487 -0.015045128 -0.043326558 0.0012715529 -0.0030803782 -2000.3487 0 1138005 -2000.3487 -2000.3487 0.0057706333 0.017936652 0.057947225 -0.058571976 -2000.3487 0 Loop time of 1.68554 on 1 procs for 1069 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.1621038 -2000.34874462 -2000.34874462 Force two-norm initial, final = 22.1555 6.09409e-05 Force max component initial, final = 20.9108 4.21497e-05 Final line search alpha, max atom move = 1 4.21497e-05 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.242 | 1.242 | 1.242 | 0.0 | 73.68 Neigh | 0.23566 | 0.23566 | 0.23566 | 0.0 | 13.98 Comm | 0.064568 | 0.064568 | 0.064568 | 0.0 | 3.83 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.05 Other | | 0.1422 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 235 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138005 -2001.6549 -2001.6549 -9278.4719 -3849.1175 2241.0691 -26227.367 -2001.6549 0 1138100 -2001.8049 -2001.8049 -813.22364 -304.72169 -1879.2951 -255.65415 -2001.8049 0 1138200 -2001.8056 -2001.8056 -14.942117 -10.546839 -16.642004 -17.637508 -2001.8056 0 1138300 -2001.8056 -2001.8056 -11.887135 -2.5424217 -12.954341 -20.164642 -2001.8056 0 1138400 -2001.8056 -2001.8056 -2.0074462 -3.5460816 -0.38119609 -2.0950609 -2001.8056 0 1138500 -2001.8056 -2001.8056 -0.491976 -0.22151772 1.1618511 -2.4162613 -2001.8056 0 1138600 -2001.8056 -2001.8056 0.15038681 0.11895062 0.17501193 0.1571979 -2001.8056 0 1138700 -2001.8056 -2001.8056 -0.00099197843 -0.0015002722 -0.0010898157 -0.0003858474 -2001.8056 0 1138769 -2001.8056 -2001.8056 2.4910048e-06 9.6714297e-06 -4.4550021e-05 4.2351605e-05 -2001.8056 0 Loop time of 1.24008 on 1 procs for 764 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.65489068 -2001.8056303 -2001.8056303 Force two-norm initial, final = 20.1763 8.89154e-08 Force max component initial, final = 18.861 3.20197e-08 Final line search alpha, max atom move = 1 3.20197e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89424 | 0.89424 | 0.89424 | 0.0 | 72.11 Neigh | 0.19515 | 0.19515 | 0.19515 | 0.0 | 15.74 Comm | 0.048379 | 0.048379 | 0.048379 | 0.0 | 3.90 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.06 Other | | 0.1015 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 206 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138769 -2002.835 -2002.835 -7133.2197 -5206.6568 3640.4891 -19833.491 -2002.835 0 1138800 -2002.9138 -2002.9138 -1213.6991 -2754.4662 -1559.0739 672.44281 -2002.9138 0 1138900 -2002.9222 -2002.9222 91.883297 -780.71979 323.2592 733.11048 -2002.9222 0 1139000 -2002.9228 -2002.9228 -25.018248 4.1443186 -20.21988 -58.979182 -2002.9228 0 1139100 -2002.9228 -2002.9228 -16.466158 -8.6593059 -12.339779 -28.39939 -2002.9228 0 1139200 -2002.9228 -2002.9228 2.2936464 -12.099502 3.0081196 15.972321 -2002.9228 0 1139300 -2002.9228 -2002.9228 1.635303 -1.6035102 2.3797542 4.1296649 -2002.9228 0 1139400 -2002.9228 -2002.9228 -1.1563009 -2.3697481 -0.70910269 -0.39005193 -2002.9228 0 1139500 -2002.9228 -2002.9228 -0.036744315 -0.19482515 0.046764683 0.037827522 -2002.9228 0 1139600 -2002.9228 -2002.9228 -0.064985438 -0.071171978 -0.080984184 -0.042800152 -2002.9228 0 1139700 -2002.9228 -2002.9228 0.023026547 0.034310587 0.034153962 0.00061509179 -2002.9228 0 1139800 -2002.9228 -2002.9228 0.02743175 0.043209592 0.04401653 -0.0049308731 -2002.9228 0 1139900 -2002.9228 -2002.9228 -0.00062478059 -0.0003186274 0.00032104729 -0.0018767616 -2002.9228 0 1140000 -2002.9228 -2002.9228 7.0304807e-05 8.8763349e-05 -1.0217106e-05 0.00013236818 -2002.9228 0 1140085 -2002.9228 -2002.9228 1.4572436e-06 1.3817342e-06 1.5323181e-06 1.4576784e-06 -2002.9228 0 Loop time of 1.99015 on 1 procs for 1316 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.83498245 -2002.92277292 -2002.92277292 Force two-norm initial, final = 15.775 2.23825e-09 Force max component initial, final = 14.2558 1.10083e-09 Final line search alpha, max atom move = 1 1.10083e-09 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5275 | 1.5275 | 1.5275 | 0.0 | 76.75 Neigh | 0.21424 | 0.21424 | 0.21424 | 0.0 | 10.76 Comm | 0.075202 | 0.075202 | 0.075202 | 0.0 | 3.78 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0011997 | 0.0011997 | 0.0011997 | 0.0 | 0.06 Other | | 0.1718 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 222 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140085 -2003.5152 -2003.5152 -4300.7586 -6671.6114 5128.8352 -11359.5 -2003.5152 0 1140100 -2003.5368 -2003.5368 2828.6383 2889.5134 1683.1744 3913.2271 -2003.5368 0 1140200 -2003.5428 -2003.5428 -68.817634 34.097209 -65.863796 -174.68632 -2003.5428 0 1140300 -2003.5429 -2003.5429 7.9972307 5.0129677 9.9133478 9.0653767 -2003.5429 0 1140400 -2003.5429 -2003.5429 -11.473641 6.541234 -18.941842 -22.020315 -2003.5429 0 1140500 -2003.5429 -2003.5429 -0.61019867 -0.98253238 -1.1463543 0.29829065 -2003.5429 0 1140600 -2003.5429 -2003.5429 -0.00083883901 -0.0071227154 -0.0016495016 0.0062557001 -2003.5429 0 1140667 -2003.5429 -2003.5429 0.00053743107 0.00056676674 0.00046536423 0.00058016222 -2003.5429 0 Loop time of 0.994092 on 1 procs for 582 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.51519413 -2003.54291358 -2003.54291358 Force two-norm initial, final = 10.5429 8.74131e-07 Force max component initial, final = 8.16186 4.16872e-07 Final line search alpha, max atom move = 1 4.16872e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71122 | 0.71122 | 0.71122 | 0.0 | 71.54 Neigh | 0.15905 | 0.15905 | 0.15905 | 0.0 | 16.00 Comm | 0.039583 | 0.039583 | 0.039583 | 0.0 | 3.98 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.06 Other | | 0.08354 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 158 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140667 -2003.621 -2003.621 -688.04467 -6945.6285 6377.4766 -1495.9821 -2003.621 0 1140700 -2003.6225 -2003.6225 -17.632289 -31.877787 -33.449475 12.430396 -2003.6225 0 1140800 -2003.6225 -2003.6225 5.8377344 -13.803841 16.024434 15.292611 -2003.6225 0 1140900 -2003.6225 -2003.6225 -0.79038905 -0.14331737 -2.0799388 -0.14791094 -2003.6225 0 1141000 -2003.6225 -2003.6225 0.14523502 1.1144711 0.37709574 -1.0558618 -2003.6225 0 1141026 -2003.6225 -2003.6225 -0.0084058728 -0.052131 0.2564928 -0.22957942 -2003.6225 0 Loop time of 0.547564 on 1 procs for 359 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.62101288 -2003.62251407 -2003.62251407 Force two-norm initial, final = 6.86715 0.000306169 Force max component initial, final = 4.98945 0.000184205 Final line search alpha, max atom move = 1 0.000184205 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41378 | 0.41378 | 0.41378 | 0.0 | 75.57 Neigh | 0.064936 | 0.064936 | 0.064936 | 0.0 | 11.86 Comm | 0.020917 | 0.020917 | 0.020917 | 0.0 | 3.82 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.06 Other | | 0.0475 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 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 : 1141026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141026 -2003.2472 -2003.2472 2710.3134 -6593.2531 7425.169 7299.0244 -2003.2472 0 1141100 -2003.2584 -2003.2584 -64.022704 -93.601525 -77.239054 -21.227534 -2003.2584 0 1141200 -2003.2586 -2003.2586 3.2580472 4.9880184 3.8799974 0.90612569 -2003.2586 0 1141300 -2003.2586 -2003.2586 -0.35249573 -1.2417717 1.2841484 -1.0998639 -2003.2586 0 1141400 -2003.2586 -2003.2586 0.30615767 0.14058384 0.66174182 0.11614737 -2003.2586 0 1141500 -2003.2586 -2003.2586 0.011952437 0.0011222843 -0.050619151 0.085354178 -2003.2586 0 1141600 -2003.2586 -2003.2586 0.00033716809 -0.00035037341 -0.00036970257 0.0017315803 -2003.2586 0 1141700 -2003.2586 -2003.2586 9.958886e-06 4.617016e-06 1.2273496e-05 1.2986146e-05 -2003.2586 0 1141800 -2003.2586 -2003.2586 -4.4192769e-07 -7.0877565e-07 -2.9711371e-07 -3.1989372e-07 -2003.2586 0 1141900 -2003.2586 -2003.2586 1.1127029e-07 2.1717595e-07 1.8041685e-08 9.8593221e-08 -2003.2586 0 1141911 -2003.2586 -2003.2586 -3.439801e-07 -1.7655897e-07 -5.6638484e-07 -2.8899649e-07 -2003.2586 0 Loop time of 1.39206 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.24722572 -2003.25858529 -2003.25858529 Force two-norm initial, final = 9.03755 5.08444e-10 Force max component initial, final = 5.33376 4.06816e-10 Final line search alpha, max atom move = 1 4.06816e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0935 | 1.0935 | 1.0935 | 0.0 | 78.55 Neigh | 0.11403 | 0.11403 | 0.11403 | 0.0 | 8.19 Comm | 0.052497 | 0.052497 | 0.052497 | 0.0 | 3.77 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.06 Other | | 0.131 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 120 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141911 -2002.5929 -2002.5929 4642.1818 -5880.0191 7191.1281 12615.436 -2002.5929 0 1142000 -2002.6238 -2002.6238 -108.05129 52.163457 -261.20642 -115.11092 -2002.6238 0 1142100 -2002.624 -2002.624 4.1507706 15.971477 -11.718499 8.1993343 -2002.624 0 1142200 -2002.624 -2002.624 -15.592061 -6.0282391 -23.85881 -16.889134 -2002.624 0 1142300 -2002.624 -2002.624 0.12591324 4.9693824 -1.1313184 -3.4603244 -2002.624 0 1142400 -2002.624 -2002.624 0.035813317 0.034153259 0.069870815 0.0034158761 -2002.624 0 1142500 -2002.624 -2002.624 -0.0023700874 -0.007772424 -0.0019241705 0.0025863324 -2002.624 0 1142600 -2002.624 -2002.624 -0.00041370238 -9.6357293e-05 -0.00082656661 -0.00031818325 -2002.624 0 1142700 -2002.624 -2002.624 -1.1151894e-07 -1.7606259e-08 -4.4983495e-07 1.328844e-07 -2002.624 0 1142769 -2002.624 -2002.624 -5.3943602e-08 -3.3642193e-08 -1.68685e-07 4.0496384e-08 -2002.624 0 Loop time of 1.26939 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.59292402 -2002.62404668 -2002.62404668 Force two-norm initial, final = 11.6987 1.33383e-10 Force max component initial, final = 9.0632 1.21192e-10 Final line search alpha, max atom move = 1 1.21192e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96785 | 0.96785 | 0.96785 | 0.0 | 76.25 Neigh | 0.14155 | 0.14155 | 0.14155 | 0.0 | 11.15 Comm | 0.04882 | 0.04882 | 0.04882 | 0.0 | 3.85 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.06 Other | | 0.1103 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 156 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142769 -2001.8445 -2001.8445 5570.3697 -4936.5324 6577.344 15070.298 -2001.8445 0 1142800 -2001.8832 -2001.8832 -1779.2921 -1917.3709 -250.79469 -3169.7109 -2001.8832 0 1142900 -2001.8863 -2001.8863 -32.497757 -40.384284 -23.786105 -33.322881 -2001.8863 0 1143000 -2001.8864 -2001.8864 -5.9487778 -0.44880882 -9.5913145 -7.8062102 -2001.8864 0 1143100 -2001.8864 -2001.8864 7.4773199 7.1179577 -1.3376205 16.651623 -2001.8864 0 1143200 -2001.8864 -2001.8864 0.83693549 -1.3330717 1.1385964 2.7052818 -2001.8864 0 1143300 -2001.8864 -2001.8864 -0.23681484 -0.20231422 -0.21830154 -0.28982877 -2001.8864 0 1143400 -2001.8864 -2001.8864 0.070370981 0.08927722 -0.26245249 0.38428822 -2001.8864 0 1143500 -2001.8864 -2001.8864 8.5873505e-05 -0.0017725243 -0.0011710769 0.0032012217 -2001.8864 0 1143600 -2001.8864 -2001.8864 -5.466869e-05 -5.6571319e-05 -6.6819167e-05 -4.0615585e-05 -2001.8864 0 1143700 -2001.8864 -2001.8864 -2.2415248e-07 -2.8518382e-07 -2.8985127e-07 -9.7422362e-08 -2001.8864 0 1143731 -2001.8864 -2001.8864 -2.0175947e-07 1.2662716e-07 -8.5350504e-08 -6.4655507e-07 -2001.8864 0 Loop time of 1.54185 on 1 procs for 962 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 = -2001.84445595 -2001.88641363 -2001.88641363 Force two-norm initial, final = 12.8914 4.85365e-10 Force max component initial, final = 10.8291 4.64568e-10 Final line search alpha, max atom move = 1 4.64568e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2045 | 1.2045 | 1.2045 | 0.0 | 78.12 Neigh | 0.1365 | 0.1365 | 0.1365 | 0.0 | 8.85 Comm | 0.057179 | 0.057179 | 0.057179 | 0.0 | 3.71 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.06 Other | | 0.1424 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 151 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143731 -2001.1285 -2001.1285 5386.8453 -4129.921 5578.549 14711.908 -2001.1285 0 1143800 -2001.1673 -2001.1673 159.06816 316.15419 -372.46078 533.51107 -2001.1673 0 1143900 -2001.1681 -2001.1681 -113.12973 -168.20528 -81.192597 -89.9913 -2001.1681 0 1144000 -2001.1681 -2001.1681 17.670061 15.885515 44.884373 -7.7597049 -2001.1681 0 1144100 -2001.1681 -2001.1681 -5.2117588 -15.413306 -16.089465 15.867494 -2001.1681 0 1144200 -2001.1681 -2001.1681 0.024437634 0.15229989 -0.061470864 -0.017516131 -2001.1681 0 1144252 -2001.1681 -2001.1681 0.043120052 -0.018282697 0.0020757259 0.14556713 -2001.1681 0 Loop time of 1.11463 on 1 procs for 521 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 = -2001.12846444 -2001.1681213 -2001.1681213 Force two-norm initial, final = 12.2471 0.000155744 Force max component initial, final = 10.5742 0.000104621 Final line search alpha, max atom move = 1 0.000104621 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74814 | 0.74814 | 0.74814 | 0.0 | 67.12 Neigh | 0.21063 | 0.21063 | 0.21063 | 0.0 | 18.90 Comm | 0.05445 | 0.05445 | 0.05445 | 0.0 | 4.89 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.05 Other | | 0.1007 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 180 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144252 -2000.5154 -2000.5154 4718.0448 -3123.3994 4545.4597 12732.074 -2000.5154 0 1144300 -2000.5436 -2000.5436 -1149.104 -623.83569 -138.17397 -2685.3024 -2000.5436 0 1144400 -2000.5452 -2000.5452 -125.40781 -95.286971 -224.31087 -56.625597 -2000.5452 0 1144500 -2000.5452 -2000.5452 -13.881988 -17.414656 10.62241 -34.853718 -2000.5452 0 1144600 -2000.5452 -2000.5452 -6.2448799 -7.6862277 -9.6754746 -1.3729373 -2000.5452 0 1144700 -2000.5452 -2000.5452 0.65351402 -2.0829138 -0.33493759 4.3783935 -2000.5452 0 1144800 -2000.5452 -2000.5452 0.23713014 1.6335598 0.18826616 -1.1104356 -2000.5452 0 1144900 -2000.5452 -2000.5452 0.33175449 1.5702431 -0.31159396 -0.26338567 -2000.5452 0 1145000 -2000.5452 -2000.5452 0.013122521 0.066455058 0.0094569227 -0.036544417 -2000.5452 0 1145100 -2000.5452 -2000.5452 0.0052615215 -0.0021085421 0.0093680026 0.0085251039 -2000.5452 0 1145200 -2000.5452 -2000.5452 0.00013691105 -3.6443485e-05 0.00017545233 0.00027172429 -2000.5452 0 1145300 -2000.5452 -2000.5452 2.2883661e-06 3.8003058e-06 -6.8123621e-06 9.8771547e-06 -2000.5452 0 1145318 -2000.5452 -2000.5452 1.9219227e-08 1.1143128e-07 -1.2150605e-07 6.7732444e-08 -2000.5452 0 Loop time of 1.99076 on 1 procs for 1066 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 = -2000.51536421 -2000.54523055 -2000.54523055 Force two-norm initial, final = 10.4612 2.15206e-10 Force max component initial, final = 9.15345 8.73693e-11 Final line search alpha, max atom move = 1 8.73693e-11 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5623 | 1.5623 | 1.5623 | 0.0 | 78.48 Neigh | 0.15622 | 0.15622 | 0.15622 | 0.0 | 7.85 Comm | 0.071639 | 0.071639 | 0.071639 | 0.0 | 3.60 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.06 Other | | 0.1992 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 145 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145318 -2000.0435 -2000.0435 3616.3299 -2223.1837 3252.7175 9819.4558 -2000.0435 0 1145400 -2000.0613 -2000.0613 160.54083 136.6588 5.1210382 339.84266 -2000.0613 0 1145500 -2000.0615 -2000.0615 3.3181413 -23.381795 -10.672512 44.008731 -2000.0615 0 1145600 -2000.0615 -2000.0615 -1.5076265 4.4289079 -8.3813509 -0.57043635 -2000.0615 0 1145700 -2000.0615 -2000.0615 0.96923653 0.59656599 1.2238238 1.0873198 -2000.0615 0 1145800 -2000.0615 -2000.0615 0.072784688 -0.11687573 0.18523603 0.14999376 -2000.0615 0 1145900 -2000.0615 -2000.0615 0.13856357 0.17075389 0.51962436 -0.27468754 -2000.0615 0 1146000 -2000.0615 -2000.0615 0.022915344 -0.0011289578 0.057212913 0.012662077 -2000.0615 0 1146068 -2000.0615 -2000.0615 7.302252e-05 -0.0033886991 0.0037993809 -0.00019161433 -2000.0615 0 Loop time of 1.3584 on 1 procs for 750 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 = -2000.04353804 -2000.06151656 -2000.06151656 Force two-norm initial, final = 7.98711 4.39095e-06 Force max component initial, final = 7.06106 2.73249e-06 Final line search alpha, max atom move = 1 2.73249e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0202 | 1.0202 | 1.0202 | 0.0 | 75.11 Neigh | 0.1442 | 0.1442 | 0.1442 | 0.0 | 10.62 Comm | 0.062243 | 0.062243 | 0.062243 | 0.0 | 4.58 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.06 Other | | 0.1308 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 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 : 1146068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146068 -1999.7318 -1999.7318 2321.098 -1593.4413 2069.9854 6486.75 -1999.7318 0 1146100 -1999.7393 -1999.7393 -172.34448 18.955967 -471.67192 -64.317503 -1999.7393 0 1146200 -1999.7398 -1999.7398 -16.041291 -0.14522772 -40.004234 -7.9744096 -1999.7398 0 1146300 -1999.7398 -1999.7398 1.3333862 1.2612375 1.5905968 1.1483243 -1999.7398 0 1146400 -1999.7398 -1999.7398 -2.8275935 -6.4661106 2.1128448 -4.1295146 -1999.7398 0 1146500 -1999.7398 -1999.7398 0.34501868 1.2581496 -0.52822838 0.30513484 -1999.7398 0 1146600 -1999.7398 -1999.7398 0.029064425 0.070604856 -0.028528978 0.045117398 -1999.7398 0 1146700 -1999.7398 -1999.7398 0.028160674 0.064288605 -0.014243144 0.03443656 -1999.7398 0 1146800 -1999.7398 -1999.7398 0.00011022636 0.00019608 0.0020391331 -0.0019045341 -1999.7398 0 1146900 -1999.7398 -1999.7398 -1.6462797e-05 0.00019294201 -0.00036901773 0.00012668732 -1999.7398 0 1147000 -1999.7398 -1999.7398 -2.3506128e-06 2.826924e-06 -8.7352393e-06 -1.1435231e-06 -1999.7398 0 1147100 -1999.7398 -1999.7398 2.813561e-07 3.9624516e-07 3.2639493e-07 1.2142822e-07 -1999.7398 0 1147147 -1999.7398 -1999.7398 6.667846e-08 1.5550046e-07 8.70212e-08 -4.2486281e-08 -1999.7398 0 Loop time of 1.91346 on 1 procs for 1079 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 = -1999.73181969 -1999.73983998 -1999.73983998 Force two-norm initial, final = 5.27866 1.36211e-10 Force max component initial, final = 4.66536 1.11855e-10 Final line search alpha, max atom move = 1 1.11855e-10 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5101 | 1.5101 | 1.5101 | 0.0 | 78.92 Neigh | 0.1397 | 0.1397 | 0.1397 | 0.0 | 7.30 Comm | 0.074173 | 0.074173 | 0.074173 | 0.0 | 3.88 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.02 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.06 Other | | 0.188 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 126 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147147 -1999.5902 -1999.5902 1089.101 -730.83304 1004.3166 2993.8195 -1999.5902 0 1147200 -1999.5919 -1999.5919 -351.19107 -253.01256 -597.29408 -203.26658 -1999.5919 0 1147300 -1999.592 -1999.592 -2.348196 -1.7858772 -1.1368259 -4.1218848 -1999.592 0 1147400 -1999.592 -1999.592 0.68081453 0.82780017 0.3160398 0.89860361 -1999.592 0 1147500 -1999.592 -1999.592 0.34759393 -0.083805638 2.7531635 -1.6265761 -1999.592 0 1147600 -1999.592 -1999.592 0.0019518214 0.0095188 0.0069717641 -0.0106351 -1999.592 0 1147700 -1999.592 -1999.592 -0.0023490407 -0.0037926493 -0.0025882069 -0.00066626594 -1999.592 0 1147800 -1999.592 -1999.592 0.00053421475 0.00071197874 0.00025322247 0.00063744306 -1999.592 0 1147900 -1999.592 -1999.592 -3.3000988e-07 -1.2984629e-06 4.2413029e-06 -3.9328697e-06 -1999.592 0 1147966 -1999.592 -1999.592 -1.6020153e-08 -1.2720037e-08 9.5150865e-08 -1.3049129e-07 -1999.592 0 Loop time of 2.2634 on 1 procs for 819 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 = -1999.59021241 -1999.5919516 -1999.5919516 Force two-norm initial, final = 2.44604 1.93812e-10 Force max component initial, final = 2.15346 9.38621e-11 Final line search alpha, max atom move = 1 9.38621e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8183 | 1.8183 | 1.8183 | 0.0 | 80.33 Neigh | 0.14319 | 0.14319 | 0.14319 | 0.0 | 6.33 Comm | 0.090114 | 0.090114 | 0.090114 | 0.0 | 3.98 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.04 Other | | 0.2106 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 102 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147966 -1999.6206 -1999.6206 -190.90432 115.89713 -160.44654 -528.16354 -1999.6206 0 1148000 -1999.6207 -1999.6207 -33.43652 -44.132133 -52.435946 -3.7414815 -1999.6207 0 1148100 -1999.6207 -1999.6207 -9.440181 -15.991475 7.2485513 -19.577619 -1999.6207 0 1148200 -1999.6207 -1999.6207 0.33111485 0.84455087 0.15405412 -0.0052604318 -1999.6207 0 1148300 -1999.6207 -1999.6207 0.24080011 0.41826488 0.5177621 -0.21362664 -1999.6207 0 1148400 -1999.6207 -1999.6207 0.018852814 -0.029030288 0.0026950641 0.082893665 -1999.6207 0 1148435 -1999.6207 -1999.6207 -0.0070858482 -0.0050842854 0.013020015 -0.029193274 -1999.6207 0 Loop time of 1.67051 on 1 procs for 469 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 = -1999.62064752 -1999.62069871 -1999.62069871 Force two-norm initial, final = 0.424413 2.41159e-05 Force max component initial, final = 0.379931 2.1e-05 Final line search alpha, max atom move = 1 2.1e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2516 | 1.2516 | 1.2516 | 0.0 | 74.92 Neigh | 0.11638 | 0.11638 | 0.11638 | 0.0 | 6.97 Comm | 0.044583 | 0.044583 | 0.044583 | 0.0 | 2.67 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.04 Other | | 0.2573 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148435 -1999.8227 -1999.8227 -1525.5113 774.85708 -1281.9434 -4069.4475 -1999.8227 0 1148500 -1999.8258 -1999.8258 173.21018 310.29651 -81.594414 290.92844 -1999.8258 0 1148600 -1999.8258 -1999.8258 -2.0639503 0.5027543 -6.6630352 -0.031570059 -1999.8258 0 1148700 -1999.8258 -1999.8258 -0.5199591 -4.1556089 -1.1090184 3.7047499 -1999.8258 0 1148800 -1999.8258 -1999.8258 0.090403684 0.13856708 0.17025914 -0.037615166 -1999.8258 0 1148900 -1999.8258 -1999.8258 -0.1559195 -0.048505853 -0.44385867 0.024606014 -1999.8258 0 1149000 -1999.8258 -1999.8258 -0.010555812 -0.0015067301 -0.025654812 -0.0045058938 -1999.8258 0 1149085 -1999.8258 -1999.8258 0.00056738853 -0.0039984649 0.0047675546 0.00093307588 -1999.8258 0 Loop time of 2.32336 on 1 procs for 650 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 = -1999.82273446 -1999.82584848 -1999.82584848 Force two-norm initial, final = 3.26581 4.819e-06 Force max component initial, final = 2.9273 3.42923e-06 Final line search alpha, max atom move = 1 3.42923e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6977 | 1.6977 | 1.6977 | 0.0 | 73.07 Neigh | 0.23923 | 0.23923 | 0.23923 | 0.0 | 10.30 Comm | 0.12855 | 0.12855 | 0.12855 | 0.0 | 5.53 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.03 Other | | 0.2569 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149085 -2000.1918 -2000.1918 -2491.3301 1790.7462 -2249.9008 -7014.8358 -2000.1918 0 1149100 -2000.2002 -2000.2002 -521.33339 -579.57086 -2394.9921 1410.5628 -2000.2002 0 1149200 -2000.2019 -2000.2019 29.15607 -57.441394 129.13447 15.775133 -2000.2019 0 1149300 -2000.202 -2000.202 -9.0856669 1.159759 8.4860521 -36.902812 -2000.202 0 1149400 -2000.202 -2000.202 7.7000342 2.4280667 2.4094197 18.262616 -2000.202 0 1149500 -2000.202 -2000.202 -1.9086449 -0.82269515 -3.5674071 -1.3358325 -2000.202 0 1149600 -2000.202 -2000.202 0.23003698 0.78940095 -0.15092205 0.051632026 -2000.202 0 1149700 -2000.202 -2000.202 0.28556472 1.0071413 -0.075125604 -0.075321533 -2000.202 0 1149703 -2000.202 -2000.202 0.24966853 0.25156838 0.81624971 -0.31881248 -2000.202 0 Loop time of 2.29478 on 1 procs for 618 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 = -2000.19178775 -2000.20197582 -2000.20197582 Force two-norm initial, final = 5.72626 0.000763204 Force max component initial, final = 5.04562 0.000587044 Final line search alpha, max atom move = 1 0.000587044 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6696 | 1.6696 | 1.6696 | 0.0 | 72.75 Neigh | 0.36519 | 0.36519 | 0.36519 | 0.0 | 15.91 Comm | 0.091258 | 0.091258 | 0.091258 | 0.0 | 3.98 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.03 Other | | 0.1679 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62629 ave 62629 max 62629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62629 Ave neighs/atom = 539.905 Neighbor list builds = 150 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149703 -2000.7147 -2000.7147 -3704.9653 2308.8253 -3342.8808 -10080.84 -2000.7147 0 1149800 -2000.7351 -2000.7351 116.47145 197.39752 78.668996 73.347841 -2000.7351 0 1149900 -2000.7351 -2000.7351 -1.739022 -2.3786868 0.24815623 -3.0865354 -2000.7351 0 1150000 -2000.7351 -2000.7351 -2.1307247 -1.3436484 -1.7880144 -3.2605113 -2000.7351 0 1150100 -2000.7351 -2000.7351 0.28557986 -1.6486898 3.0959017 -0.59047235 -2000.7351 0 1150200 -2000.7351 -2000.7351 -0.033518465 -0.077383492 0.14167325 -0.16484515 -2000.7351 0 1150300 -2000.7351 -2000.7351 -0.0049829817 -0.010591784 -0.017643388 0.013286227 -2000.7351 0 1150400 -2000.7351 -2000.7351 -0.018590936 -0.033731924 -0.1011246 0.07908372 -2000.7351 0 1150460 -2000.7351 -2000.7351 -0.0016911233 0.0031570895 0.0046868901 -0.01291735 -2000.7351 0 Loop time of 2.78737 on 1 procs for 757 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 = -2000.71470657 -2000.73514296 -2000.73514296 Force two-norm initial, final = 8.19505 1.29375e-05 Force max component initial, final = 7.24996 9.29018e-06 Final line search alpha, max atom move = 1 9.29018e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1306 | 2.1306 | 2.1306 | 0.0 | 76.44 Neigh | 0.26009 | 0.26009 | 0.26009 | 0.0 | 9.33 Comm | 0.14689 | 0.14689 | 0.14689 | 0.0 | 5.27 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.03 Other | | 0.2487 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62581 ave 62581 max 62581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62581 Ave neighs/atom = 539.491 Neighbor list builds = 138 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150460 -2001.3663 -2001.3663 -4450.5326 3172.13 -4314.8548 -12208.873 -2001.3663 0 1150500 -2001.3958 -2001.3958 196.14939 456.40919 -13.764168 145.80315 -2001.3958 0 1150600 -2001.3973 -2001.3973 -66.02166 -147.05569 157.6818 -208.69109 -2001.3973 0 1150700 -2001.3973 -2001.3973 -9.0973122 4.1574906 -19.351276 -12.098151 -2001.3973 0 1150800 -2001.3973 -2001.3973 0.33382354 0.096412224 0.24385293 0.66120545 -2001.3973 0 1150900 -2001.3973 -2001.3973 -0.084743392 -0.054565602 -0.05443006 -0.14523451 -2001.3973 0 1151000 -2001.3973 -2001.3973 -0.074960775 -0.020626213 -0.095777639 -0.10847847 -2001.3973 0 1151100 -2001.3973 -2001.3973 -0.0080419029 -0.0059834328 -0.010418301 -0.0077239744 -2001.3973 0 1151200 -2001.3973 -2001.3973 -0.0027894991 -0.00093650674 -0.0036518779 -0.0037801127 -2001.3973 0 1151300 -2001.3973 -2001.3973 1.0506717e-08 1.1305261e-07 5.9242574e-08 -1.4077503e-07 -2001.3973 0 1151380 -2001.3973 -2001.3973 -1.7383609e-08 2.1483162e-09 -7.9881364e-08 2.558222e-08 -2001.3973 0 Loop time of 3.31369 on 1 procs for 920 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 = -2001.366306 -2001.39730582 -2001.39730582 Force two-norm initial, final = 10.0517 7.19136e-11 Force max component initial, final = 8.77873 5.74283e-11 Final line search alpha, max atom move = 1 5.74283e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5963 | 2.5963 | 2.5963 | 0.0 | 78.35 Neigh | 0.30067 | 0.30067 | 0.30067 | 0.0 | 9.07 Comm | 0.096504 | 0.096504 | 0.096504 | 0.0 | 2.91 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.03 Other | | 0.3189 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62581 ave 62581 max 62581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62581 Ave neighs/atom = 539.491 Neighbor list builds = 144 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151380 -2002.0977 -2002.0977 -5011.89 3902.777 -5278.5363 -13659.911 -2002.0977 0 1151400 -2002.1311 -2002.1311 -2345.7922 -2405.6365 -569.28371 -4062.4564 -2002.1311 0 1151500 -2002.1361 -2002.1361 -212.37599 -203.80991 -420.37547 -12.942595 -2002.1361 0 1151600 -2002.1364 -2002.1364 6.2965157 6.5853065 5.401375 6.9028656 -2002.1364 0 1151700 -2002.1364 -2002.1364 -10.221244 -3.0928031 -17.196674 -10.374256 -2002.1364 0 1151800 -2002.1364 -2002.1364 -0.34882819 -0.40082892 -0.29967258 -0.34598306 -2002.1364 0 1151900 -2002.1364 -2002.1364 -0.45484563 -0.62909494 -0.22668601 -0.50875595 -2002.1364 0 1152000 -2002.1364 -2002.1364 0.034005984 0.057804086 0.031262261 0.012951604 -2002.1364 0 1152100 -2002.1364 -2002.1364 -1.6542669e-05 -0.0011070295 -0.00048292344 0.0015403249 -2002.1364 0 1152200 -2002.1364 -2002.1364 1.62428e-06 1.5988818e-06 1.2968336e-06 1.9771245e-06 -2002.1364 0 1152213 -2002.1364 -2002.1364 -1.3444505e-08 4.3227157e-08 1.844776e-08 -1.0200843e-07 -2002.1364 0 Loop time of 2.89908 on 1 procs for 833 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.0977432 -2002.136432 -2002.136432 Force two-norm initial, final = 11.4001 1.59e-10 Force max component initial, final = 9.81985 7.33358e-11 Final line search alpha, max atom move = 1 7.33358e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1888 | 2.1888 | 2.1888 | 0.0 | 75.50 Neigh | 0.30993 | 0.30993 | 0.30993 | 0.0 | 10.69 Comm | 0.12988 | 0.12988 | 0.12988 | 0.0 | 4.48 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.03 Other | | 0.2694 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62621 ave 62621 max 62621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62621 Ave neighs/atom = 539.836 Neighbor list builds = 138 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152213 -2002.8264 -2002.8264 -4864.8553 4835.0121 -6096.3286 -13333.249 -2002.8264 0 1152300 -2002.8635 -2002.8635 -266.66759 -237.06396 -330.35047 -232.58834 -2002.8635 0 1152400 -2002.864 -2002.864 -170.53016 -33.527491 -262.72678 -215.33622 -2002.864 0 1152500 -2002.864 -2002.864 3.9445781 -5.9603266 19.254939 -1.4608779 -2002.864 0 1152600 -2002.864 -2002.864 3.4492286 3.9661536 -3.7110637 10.092596 -2002.864 0 1152700 -2002.864 -2002.864 1.3127987 0.674859 1.85646 1.407077 -2002.864 0 1152800 -2002.864 -2002.864 -0.14171605 -0.28719103 -0.097617374 -0.040339739 -2002.864 0 1152900 -2002.864 -2002.864 0.00014758894 -0.0071648502 0.01814493 -0.010537313 -2002.864 0 1153000 -2002.864 -2002.864 8.953751e-07 1.0462054e-06 8.2536514e-07 8.1455474e-07 -2002.864 0 1153100 -2002.864 -2002.864 1.5034613e-07 1.8562959e-07 3.274139e-07 -6.200512e-08 -2002.864 0 1153101 -2002.864 -2002.864 -6.0652269e-08 -7.2161247e-08 -5.9340985e-08 -5.0454574e-08 -2002.864 0 Loop time of 3.40552 on 1 procs for 888 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 = -2002.82643209 -2002.86398436 -2002.86398436 Force two-norm initial, final = 11.5751 1.4667e-10 Force max component initial, final = 9.5826 5.184e-11 Final line search alpha, max atom move = 1 5.184e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5245 | 2.5245 | 2.5245 | 0.0 | 74.13 Neigh | 0.47489 | 0.47489 | 0.47489 | 0.0 | 13.94 Comm | 0.112 | 0.112 | 0.112 | 0.0 | 3.29 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.03 Other | | 0.2927 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 206 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153101 -2003.4175 -2003.4175 -3806.3642 5717.8934 -6671.9578 -10465.028 -2003.4175 0 1153200 -2003.4417 -2003.4417 -97.822911 -3.1809577 -40.40634 -249.88143 -2003.4417 0 1153300 -2003.4418 -2003.4418 48.424286 70.353016 50.358256 24.561585 -2003.4418 0 1153400 -2003.4418 -2003.4418 -6.3898237 -8.5015206 -20.889818 10.221868 -2003.4418 0 1153500 -2003.4418 -2003.4418 0.24444609 0.34829819 0.2396074 0.14543268 -2003.4418 0 1153600 -2003.4418 -2003.4418 0.37105074 0.13699994 0.32119388 0.65495842 -2003.4418 0 1153640 -2003.4418 -2003.4418 0.29055245 0.42543245 0.099147082 0.34707783 -2003.4418 0 Loop time of 2.06756 on 1 procs for 539 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 = -2003.41752093 -2003.44181221 -2003.44181221 Force two-norm initial, final = 10.1697 0.000524706 Force max component initial, final = 7.5194 0.000305557 Final line search alpha, max atom move = 1 0.000305557 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3985 | 1.3985 | 1.3985 | 0.0 | 67.64 Neigh | 0.34291 | 0.34291 | 0.34291 | 0.0 | 16.59 Comm | 0.10015 | 0.10015 | 0.10015 | 0.0 | 4.84 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.03 Other | | 0.2253 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 151 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153640 -2003.6888 -2003.6888 -1650.7577 6554.3061 -6792.4572 -4714.1219 -2003.6888 0 1153700 -2003.6944 -2003.6944 26.897122 2.8652884 20.332974 57.493104 -2003.6944 0 1153800 -2003.6946 -2003.6946 -4.9211834 -14.898901 -18.206527 18.341879 -2003.6946 0 1153900 -2003.6946 -2003.6946 -3.9249132 3.2597377 -10.919474 -4.1150037 -2003.6946 0 1153937 -2003.6946 -2003.6946 -0.54676156 -0.22991619 -1.02633 -0.38403848 -2003.6946 0 Loop time of 1.17648 on 1 procs for 297 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 = -2003.6887687 -2003.69460615 -2003.69460615 Force two-norm initial, final = 7.6743 0.0011102 Force max component initial, final = 4.87967 0.000737417 Final line search alpha, max atom move = 1 0.000737417 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80321 | 0.80321 | 0.80321 | 0.0 | 68.27 Neigh | 0.18495 | 0.18495 | 0.18495 | 0.0 | 15.72 Comm | 0.076911 | 0.076911 | 0.076911 | 0.0 | 6.54 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.03 Other | | 0.111 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153937 -2003.4573 -2003.4573 1677.2869 7048.0897 -6309.6664 4293.4376 -2003.4573 0 1154000 -2003.4619 -2003.4619 2.6828775 -15.297796 -58.909935 82.256364 -2003.4619 0 1154100 -2003.462 -2003.462 3.1258493 13.899556 2.5985141 -7.1205224 -2003.462 0 1154200 -2003.462 -2003.462 1.688201 0.43637403 0.71099046 3.9172384 -2003.462 0 1154300 -2003.462 -2003.462 -0.76409152 -1.3611603 0.82398407 -1.7550983 -2003.462 0 1154400 -2003.462 -2003.462 -0.016981033 0.04636772 -0.28364818 0.18633736 -2003.462 0 1154500 -2003.462 -2003.462 0.0099334829 0.024463176 0.11441506 -0.10907779 -2003.462 0 1154600 -2003.462 -2003.462 -0.0002568291 -0.0018562861 -0.00035554404 0.0014413428 -2003.462 0 1154700 -2003.462 -2003.462 0.00012317526 0.00034568788 -0.00025102296 0.00027486087 -2003.462 0 1154800 -2003.462 -2003.462 5.9182333e-09 3.0366124e-08 -6.7636203e-08 5.5024779e-08 -2003.462 0 1154839 -2003.462 -2003.462 -3.6300413e-08 -7.2206671e-08 -3.5539655e-08 -1.154912e-09 -2003.462 0 Loop time of 3.13165 on 1 procs for 902 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 = -2003.45729544 -2003.46203036 -2003.46203036 Force two-norm initial, final = 7.54251 6.50673e-11 Force max component initial, final = 5.06293 5.18618e-11 Final line search alpha, max atom move = 1 5.18618e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4798 | 2.4798 | 2.4798 | 0.0 | 79.19 Neigh | 0.27983 | 0.27983 | 0.27983 | 0.0 | 8.94 Comm | 0.11968 | 0.11968 | 0.11968 | 0.0 | 3.82 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.01 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.03 Other | | 0.2509 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 116 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 : 1154839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154839 -2002.6372 -2002.6372 5637.5178 6824.6072 -5272.7054 15360.652 -2002.6372 0 1154900 -2002.6819 -2002.6819 -362.73117 -1061.6499 -502.15268 475.60913 -2002.6819 0 1155000 -2002.683 -2002.683 81.473185 179.72964 -65.953205 130.64312 -2002.683 0 1155100 -2002.6831 -2002.6831 -10.481593 -25.348469 -2.0332161 -4.0630949 -2002.6831 0 1155200 -2002.6831 -2002.6831 8.7130129 -23.510474 13.80952 35.839992 -2002.6831 0 1155300 -2002.6831 -2002.6831 -0.63765434 0.29176474 -1.0530349 -1.1516929 -2002.6831 0 1155400 -2002.6831 -2002.6831 -0.017381325 0.11277907 0.11974949 -0.28467253 -2002.6831 0 1155500 -2002.6831 -2002.6831 0.0017907031 0.015515776 0.055795169 -0.065938836 -2002.6831 0 1155600 -2002.6831 -2002.6831 -0.00061117516 -0.0087157995 0.0045242026 0.0023580714 -2002.6831 0 1155700 -2002.6831 -2002.6831 -5.1758693e-05 -0.0016621512 0.0016185488 -0.00011167368 -2002.6831 0 1155800 -2002.6831 -2002.6831 -3.9621676e-06 -4.5543744e-06 -2.827973e-06 -4.5041555e-06 -2002.6831 0 1155900 -2002.6831 -2002.6831 -1.3382303e-07 3.639709e-07 -1.2341531e-06 4.6871309e-07 -2002.6831 0 1155916 -2002.6831 -2002.6831 -2.2184865e-07 -3.4601491e-07 -1.2981873e-07 -1.8971229e-07 -2002.6831 0 Loop time of 3.89995 on 1 procs for 1077 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 = -2002.6372139 -2002.68307351 -2002.68307351 Force two-norm initial, final = 13.2464 3.10592e-10 Force max component initial, final = 11.035 2.48609e-10 Final line search alpha, max atom move = 1 2.48609e-10 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6933 | 2.6933 | 2.6933 | 0.0 | 69.06 Neigh | 0.52246 | 0.52246 | 0.52246 | 0.0 | 13.40 Comm | 0.19249 | 0.19249 | 0.19249 | 0.0 | 4.94 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 0.03 Other | | 0.4902 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 190 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155916 -2001.3207 -2001.3207 9326.6706 5904.5858 -3859.8436 25935.27 -2001.3207 0 1156000 -2001.4404 -2001.4404 -25.120181 -91.197968 26.910467 -11.073041 -2001.4404 0 1156100 -2001.4417 -2001.4417 8.1633712 -36.074454 36.564769 23.999799 -2001.4417 0 1156200 -2001.4417 -2001.4417 -8.6422301 3.9544629 8.8673003 -38.748454 -2001.4417 0 1156300 -2001.4417 -2001.4417 0.49294103 -3.7718312 6.7250867 -1.4744324 -2001.4417 0 1156400 -2001.4417 -2001.4417 0.2305199 0.11960614 0.41208206 0.1598715 -2001.4417 0 1156500 -2001.4417 -2001.4417 0.060035679 0.058983883 0.024973821 0.096149333 -2001.4417 0 1156600 -2001.4417 -2001.4417 0.047282528 0.051885056 0.069947454 0.020015075 -2001.4417 0 1156700 -2001.4417 -2001.4417 0.0052093758 -0.032150265 -0.01425116 0.062029552 -2001.4417 0 1156800 -2001.4417 -2001.4417 0.00030715154 0.0023357835 -0.0010581096 -0.00035621924 -2001.4417 0 1156879 -2001.4417 -2001.4417 -4.5365365e-05 0.00016011691 -0.000319185 2.2971998e-05 -2001.4417 0 Loop time of 3.57784 on 1 procs for 963 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 = -2001.32065074 -2001.44174095 -2001.44174095 Force two-norm initial, final = 20.3959 2.5919e-07 Force max component initial, final = 18.6364 2.29478e-07 Final line search alpha, max atom move = 1 2.29478e-07 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6604 | 2.6604 | 2.6604 | 0.0 | 74.36 Neigh | 0.36399 | 0.36399 | 0.36399 | 0.0 | 10.17 Comm | 0.16682 | 0.16682 | 0.16682 | 0.0 | 4.66 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.03 Other | | 0.3852 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 150 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156879 -1999.7253 -1999.7253 11871.676 4345.3784 -2507.0763 33776.725 -1999.7253 0 1156900 -1999.8992 -1999.8992 1320.8531 124.7868 179.2669 3658.5054 -1999.8992 0 1157000 -1999.9164 -1999.9164 -79.407464 -99.107919 -83.299525 -55.81495 -1999.9164 0 1157100 -1999.9167 -1999.9167 -53.370292 -78.527025 54.852245 -136.4361 -1999.9167 0 1157200 -1999.9167 -1999.9167 4.1902596 27.002999 -17.307155 2.8749356 -1999.9167 0 1157300 -1999.9167 -1999.9167 -0.77113045 -0.38273097 -1.0211626 -0.90949781 -1999.9167 0 1157400 -1999.9167 -1999.9167 -0.16679981 -0.087023909 -1.2860043 0.8726288 -1999.9167 0 1157500 -1999.9167 -1999.9167 -0.30545059 -1.4250139 -0.32883332 0.83749543 -1999.9167 0 1157600 -1999.9167 -1999.9167 -0.022398949 0.0699847 -0.054916514 -0.082265033 -1999.9167 0 1157700 -1999.9167 -1999.9167 0.0027840085 0.0023026822 0.0020792344 0.0039701088 -1999.9167 0 1157800 -1999.9167 -1999.9167 3.250584e-05 1.5343984e-05 3.9562974e-05 4.2610561e-05 -1999.9167 0 1157872 -1999.9167 -1999.9167 -2.5538685e-06 -3.3132983e-06 -2.0322731e-06 -2.3160342e-06 -1999.9167 0 Loop time of 3.68497 on 1 procs for 993 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 = -1999.72528126 -1999.91671768 -1999.91671768 Force two-norm initial, final = 25.9379 3.27931e-09 Force max component initial, final = 24.2811 2.38329e-09 Final line search alpha, max atom move = 1 2.38329e-09 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5274 | 2.5274 | 2.5274 | 0.0 | 68.59 Neigh | 0.5343 | 0.5343 | 0.5343 | 0.0 | 14.50 Comm | 0.1867 | 0.1867 | 0.1867 | 0.0 | 5.07 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.029561 | 0.029561 | 0.029561 | 0.0 | 0.80 Other | | 0.4068 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 219 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157872 -1998.0671 -1998.0671 12813.922 2604.5585 -1457.4588 37294.667 -1998.0671 0 1157900 -1998.2765 -1998.2765 -885.18169 548.24158 1610.9875 -4814.7741 -1998.2765 0 1158000 -1998.2927 -1998.2927 -745.434 -819.14306 -368.22295 -1048.936 -1998.2927 0 1158100 -1998.2929 -1998.2929 -15.658805 2.121464 -6.3190204 -42.778857 -1998.2929 0 1158200 -1998.2929 -1998.2929 3.617456 5.3732428 2.7001476 2.7789774 -1998.2929 0 1158300 -1998.2929 -1998.2929 -2.0991645 -3.2157338 -1.5845075 -1.4972522 -1998.2929 0 1158400 -1998.2929 -1998.2929 1.7979753 2.7421714 1.9303121 0.72144252 -1998.2929 0 1158500 -1998.2929 -1998.2929 1.5040885 1.7133548 1.1523976 1.6465132 -1998.2929 0 1158558 -1998.2929 -1998.2929 0.16634351 -0.14080109 -0.049575795 0.68940741 -1998.2929 0 Loop time of 2.79928 on 1 procs for 686 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 = -1998.06709471 -1998.29291423 -1998.29291423 Force two-norm initial, final = 28.4274 0.000577549 Force max component initial, final = 26.8243 0.000495813 Final line search alpha, max atom move = 1 0.000495813 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9181 | 1.9181 | 1.9181 | 0.0 | 68.52 Neigh | 0.57532 | 0.57532 | 0.57532 | 0.0 | 20.55 Comm | 0.086384 | 0.086384 | 0.086384 | 0.0 | 3.09 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.03 Other | | 0.2185 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 232 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158558 -1996.4827 -1996.4827 12644.731 978.92779 -717.31828 37672.582 -1996.4827 0 1158600 -1996.6989 -1996.6989 212.20982 70.258388 518.37961 47.99145 -1996.6989 0 1158700 -1996.7073 -1996.7073 -288.81075 -422.28943 -569.77611 125.63329 -1996.7073 0 1158800 -1996.7075 -1996.7075 -94.329852 -82.746727 -90.077221 -110.16561 -1996.7075 0 1158900 -1996.7075 -1996.7075 -1.5665053 -4.5017712 -14.158185 13.96044 -1996.7075 0 1159000 -1996.7075 -1996.7075 0.8863276 -0.50776288 -1.4937988 4.6605445 -1996.7075 0 1159100 -1996.7075 -1996.7075 4.1835389 9.6164733 8.4813388 -5.5471955 -1996.7075 0 1159200 -1996.7075 -1996.7075 -0.16420853 0.72816553 -2.1431365 0.9223454 -1996.7075 0 1159300 -1996.7075 -1996.7075 1.2670673e-05 2.7383323e-05 2.2755717e-05 -1.212702e-05 -1996.7075 0 1159400 -1996.7075 -1996.7075 4.4093829e-07 5.5162311e-06 -4.9459569e-06 7.5254066e-07 -1996.7075 0 1159421 -1996.7075 -1996.7075 -3.418639e-08 -2.3219179e-08 -1.0437442e-08 -6.8902548e-08 -1996.7075 0 Loop time of 3.36095 on 1 procs for 863 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 = -1996.48267667 -1996.70748703 -1996.70748703 Force two-norm initial, final = 28.6142 1.40906e-10 Force max component initial, final = 27.1122 4.95845e-11 Final line search alpha, max atom move = 1 4.95845e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1855 | 2.1855 | 2.1855 | 0.0 | 65.03 Neigh | 0.62943 | 0.62943 | 0.62943 | 0.0 | 18.73 Comm | 0.21434 | 0.21434 | 0.21434 | 0.0 | 6.38 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.03 Other | | 0.3305 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 270 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159421 -1995.0437 -1995.0437 11797.472 -67.221356 -257.33197 35716.971 -1995.0437 0 1159500 -1995.2413 -1995.2413 839.57655 52.139768 895.49052 1571.0994 -1995.2413 0 1159600 -1995.2432 -1995.2432 78.893696 119.88089 131.61204 -14.811839 -1995.2432 0 1159700 -1995.2432 -1995.2432 -14.256898 -12.47534 -14.15639 -16.138964 -1995.2432 0 1159800 -1995.2432 -1995.2432 -19.963649 -5.3784953 -39.397357 -15.115096 -1995.2432 0 1159900 -1995.2432 -1995.2432 -1.6831261 -1.1134065 -2.1742941 -1.7616778 -1995.2432 0 1160000 -1995.2432 -1995.2432 0.54308052 0.77043547 0.32879376 0.53001231 -1995.2432 0 1160100 -1995.2432 -1995.2432 0.00013799683 -1.4852317e-05 0.00030256766 0.00012627516 -1995.2432 0 1160200 -1995.2432 -1995.2432 -2.4624285e-07 -6.6264641e-07 1.8466687e-07 -2.60749e-07 -1995.2432 0 1160286 -1995.2432 -1995.2432 5.6432796e-08 -2.5793627e-08 -1.1342455e-07 3.0851657e-07 -1995.2432 0 Loop time of 3.22172 on 1 procs for 865 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 = -1995.04373313 -1995.24324048 -1995.24324048 Force two-norm initial, final = 27.0906 2.38566e-10 Force max component initial, final = 25.7207 2.22162e-10 Final line search alpha, max atom move = 1 2.22162e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4718 | 2.4718 | 2.4718 | 0.0 | 76.72 Neigh | 0.41745 | 0.41745 | 0.41745 | 0.0 | 12.96 Comm | 0.080708 | 0.080708 | 0.080708 | 0.0 | 2.51 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.03 Other | | 0.2506 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 183 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160286 -1993.7737 -1993.7737 10557.351 -813.65034 -70.481418 32556.184 -1993.7737 0 1160300 -1993.9129 -1993.9129 3554.4878 1426.8974 -3228.6075 12465.173 -1993.9129 0 1160400 -1993.9383 -1993.9383 -430.74495 -345.48053 -634.16406 -312.59026 -1993.9383 0 1160500 -1993.9386 -1993.9386 -123.18191 -240.79597 -9.1702654 -119.57951 -1993.9386 0 1160600 -1993.9387 -1993.9387 -4.0468876 -4.6339807 0.20106795 -7.7077501 -1993.9387 0 1160700 -1993.9387 -1993.9387 -2.1463362 -4.3076956 5.0077997 -7.1391127 -1993.9387 0 1160800 -1993.9387 -1993.9387 -1.363727 -0.9771194 -0.32134815 -2.7927134 -1993.9387 0 1160900 -1993.9387 -1993.9387 0.79468526 1.3412742 0.08583638 0.95694521 -1993.9387 0 1161000 -1993.9387 -1993.9387 -0.31939988 -0.13558069 -0.55778553 -0.2648334 -1993.9387 0 1161100 -1993.9387 -1993.9387 0.00083643265 -0.034463458 0.012109862 0.024862894 -1993.9387 0 1161200 -1993.9387 -1993.9387 1.5221531e-05 4.0115578e-05 -0.00023851722 0.00024406624 -1993.9387 0 1161300 -1993.9387 -1993.9387 -2.118502e-07 -1.7819552e-06 -1.9188209e-07 1.3382867e-06 -1993.9387 0 1161400 -1993.9387 -1993.9387 1.8538423e-07 8.65492e-08 4.0163851e-07 6.7964994e-08 -1993.9387 0 1161472 -1993.9387 -1993.9387 1.1970779e-07 1.4851047e-07 1.9578703e-07 1.4825867e-08 -1993.9387 0 Loop time of 4.25426 on 1 procs for 1186 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 = -1993.77371623 -1993.93867434 -1993.93867434 Force two-norm initial, final = 24.6715 1.84996e-10 Force max component initial, final = 23.4585 1.41147e-10 Final line search alpha, max atom move = 1 1.41147e-10 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2145 | 3.2145 | 3.2145 | 0.0 | 75.56 Neigh | 0.423 | 0.423 | 0.423 | 0.0 | 9.94 Comm | 0.14295 | 0.14295 | 0.14295 | 0.0 | 3.36 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Modify | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 0.03 Other | | 0.4721 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 197 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161472 -1994.1361 -1994.1361 -1512.3814 -441.59015 442.9408 -4538.4947 -1994.1361 0 1161500 -1994.1394 -1994.1394 263.54933 742.91692 -89.169202 136.90026 -1994.1394 0 1161600 -1994.1398 -1994.1398 -6.276822 8.5221179 2.7533013 -30.105885 -1994.1398 0 1161700 -1994.1398 -1994.1398 -0.89946733 7.6708456 -10.493974 0.12472594 -1994.1398 0 1161800 -1994.1398 -1994.1398 1.13776 0.86205709 1.4155845 1.1356384 -1994.1398 0 1161900 -1994.1398 -1994.1398 -0.69831371 0.23462344 -1.6278552 -0.70170941 -1994.1398 0 1162000 -1994.1398 -1994.1398 -0.22319084 -0.082222139 -0.33122466 -0.25612571 -1994.1398 0 1162100 -1994.1398 -1994.1398 -0.10200181 0.022222682 -0.20314703 -0.1250811 -1994.1398 0 1162200 -1994.1398 -1994.1398 0.0036067782 0.010081822 0.010363176 -0.0096246631 -1994.1398 0 1162300 -1994.1398 -1994.1398 1.8184301e-05 2.806498e-05 9.6592309e-06 1.6828694e-05 -1994.1398 0 1162378 -1994.1398 -1994.1398 -2.5457682e-08 -1.0219e-08 -7.9371454e-08 1.3217406e-08 -1994.1398 0 Loop time of 3.12978 on 1 procs for 906 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 = -1994.13607046 -1994.13980751 -1994.13980751 Force two-norm initial, final = 3.46394 7.15971e-11 Force max component initial, final = 3.27209 5.72182e-11 Final line search alpha, max atom move = 1 5.72182e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4134 | 2.4134 | 2.4134 | 0.0 | 77.11 Neigh | 0.19793 | 0.19793 | 0.19793 | 0.0 | 6.32 Comm | 0.15977 | 0.15977 | 0.15977 | 0.0 | 5.10 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.04 Other | | 0.3573 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162378 -1992.8831 -1992.8831 9220.3391 -1097.7092 139.85665 28618.87 -1992.8831 0 1162400 -1992.9977 -1992.9977 1161.4574 61.430839 2887.8673 535.07417 -1992.9977 0 1162500 -1993.0101 -1993.0101 20.353508 19.519378 68.595128 -27.053983 -1993.0101 0 1162600 -1993.0105 -1993.0105 -12.799105 2.5579927 -27.50228 -13.453027 -1993.0105 0 1162700 -1993.0105 -1993.0105 6.6309275 8.418707 2.490616 8.9834595 -1993.0105 0 1162800 -1993.0105 -1993.0105 0.074383671 0.27757188 -0.17892978 0.12450891 -1993.0105 0 1162900 -1993.0105 -1993.0105 0.065343996 0.12490296 0.078192329 -0.0070633046 -1993.0105 0 1163000 -1993.0105 -1993.0105 0.031883435 0.045118623 0.05834863 -0.0078169469 -1993.0105 0 1163100 -1993.0105 -1993.0105 8.3489332e-06 4.8516419e-05 -8.2957626e-05 5.9488006e-05 -1993.0105 0 1163200 -1993.0105 -1993.0105 -1.5077892e-08 3.7169039e-07 2.0193821e-07 -6.1886227e-07 -1993.0105 0 1163300 -1993.0105 -1993.0105 -2.1073609e-08 -7.3692382e-08 -2.979132e-08 4.0262875e-08 -1993.0105 0 1163398 -1993.0105 -1993.0105 -9.0838002e-09 6.5990195e-08 1.9499054e-08 -1.1274065e-07 -1993.0105 0 Loop time of 3.70218 on 1 procs for 1020 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 = -1992.88306184 -1993.01048688 -1993.01048688 Force two-norm initial, final = 21.6758 1.18518e-10 Force max component initial, final = 20.6313 8.12737e-11 Final line search alpha, max atom move = 1 8.12737e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8708 | 2.8708 | 2.8708 | 0.0 | 77.54 Neigh | 0.38197 | 0.38197 | 0.38197 | 0.0 | 10.32 Comm | 0.12118 | 0.12118 | 0.12118 | 0.0 | 3.27 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0012217 | 0.0012217 | 0.0012217 | 0.0 | 0.03 Other | | 0.3267 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 195 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 : 1163398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163398 -1991.96 -1991.96 7704.9037 -1449.0868 157.79474 24406.003 -1991.96 0 1163400 -1991.9672 -1991.9672 1256.153 4198.7775 3899.4384 -4329.757 -1991.9672 0 1163500 -1992.0535 -1992.0535 -60.965098 -88.377671 -71.352231 -23.165393 -1992.0535 0 1163600 -1992.0538 -1992.0538 50.980232 134.54217 -101.58604 119.98457 -1992.0538 0 1163700 -1992.0538 -1992.0538 6.8980905 5.5641846 14.006879 1.1232079 -1992.0538 0 1163800 -1992.0538 -1992.0538 0.23569291 2.4930335 -2.7584333 0.97247853 -1992.0538 0 1163900 -1992.0538 -1992.0538 0.3280214 -3.8049175 2.7580128 2.0309689 -1992.0538 0 1164000 -1992.0538 -1992.0538 -0.25779189 -0.41595853 -0.14637141 -0.21104573 -1992.0538 0 1164100 -1992.0538 -1992.0538 -0.1494944 -0.20226247 -0.031952784 -0.21426796 -1992.0538 0 1164200 -1992.0538 -1992.0538 -0.0015353445 0.0013398187 -0.0035909546 -0.0023548975 -1992.0538 0 1164300 -1992.0538 -1992.0538 -0.00012267596 9.2092541e-05 -0.00023201736 -0.00022810306 -1992.0538 0 1164400 -1992.0538 -1992.0538 -1.500523e-06 -2.6313102e-06 -1.1505649e-07 -1.7552022e-06 -1992.0538 0 1164495 -1992.0538 -1992.0538 -6.5086175e-08 -1.7485394e-07 -5.9843914e-08 3.9439324e-08 -1992.0538 0 Loop time of 3.61905 on 1 procs for 1097 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 = -1991.9600298 -1992.05382855 -1992.05382855 Force two-norm initial, final = 18.4968 1.79808e-10 Force max component initial, final = 17.6031 1.26177e-10 Final line search alpha, max atom move = 1 1.26177e-10 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7423 | 2.7423 | 2.7423 | 0.0 | 75.77 Neigh | 0.43684 | 0.43684 | 0.43684 | 0.0 | 12.07 Comm | 0.11747 | 0.11747 | 0.11747 | 0.0 | 3.25 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0013311 | 0.0013311 | 0.0013311 | 0.0 | 0.04 Other | | 0.3208 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 197 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164495 -1991.1998 -1991.1998 6352.6969 -1477.6991 263.4584 20272.331 -1991.1998 0 1164500 -1991.2408 -1991.2408 -11488.498 -11014.655 -9432.2265 -14018.612 -1991.2408 0 1164600 -1991.2647 -1991.2647 -325.00604 -363.86718 6.7901689 -617.94112 -1991.2647 0 1164700 -1991.2652 -1991.2652 -91.952052 -150.05251 -20.247429 -105.55622 -1991.2652 0 1164800 -1991.2652 -1991.2652 -0.3450683 -0.48072656 0.076311837 -0.63079017 -1991.2652 0 1164900 -1991.2652 -1991.2652 -1.8465563 -2.7392659 -1.3427839 -1.4576191 -1991.2652 0 1165000 -1991.2652 -1991.2652 -0.096532831 -0.24245288 -0.15553704 0.10839143 -1991.2652 0 1165100 -1991.2652 -1991.2652 -0.14162991 -0.068103287 -0.19244835 -0.16433808 -1991.2652 0 1165200 -1991.2652 -1991.2652 -0.010662916 -0.021413803 -0.0098922448 -0.00068270063 -1991.2652 0 1165300 -1991.2652 -1991.2652 -0.0088521302 0.038508043 -0.042813031 -0.022251403 -1991.2652 0 1165400 -1991.2652 -1991.2652 -0.00015172812 -0.00020247837 -0.0006601422 0.00040743622 -1991.2652 0 1165500 -1991.2652 -1991.2652 -4.4652796e-07 2.2330439e-06 -1.1120327e-06 -2.4605951e-06 -1991.2652 0 1165562 -1991.2652 -1991.2652 1.7102188e-08 -3.002515e-08 -1.1990012e-07 2.0123184e-07 -1991.2652 0 Loop time of 3.80515 on 1 procs for 1067 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 = -1991.1997988 -1991.26517785 -1991.26517785 Force two-norm initial, final = 15.3691 1.93796e-10 Force max component initial, final = 14.6281 1.45205e-10 Final line search alpha, max atom move = 1 1.45205e-10 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8135 | 2.8135 | 2.8135 | 0.0 | 73.94 Neigh | 0.33733 | 0.33733 | 0.33733 | 0.0 | 8.87 Comm | 0.16448 | 0.16448 | 0.16448 | 0.0 | 4.32 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0013106 | 0.0013106 | 0.0013106 | 0.0 | 0.03 Other | | 0.4882 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 158 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165562 -1990.5945 -1990.5945 5057.0389 -1262.9742 209.7461 16224.345 -1990.5945 0 1165600 -1990.6349 -1990.6349 -46.954845 -37.329229 -76.22169 -27.313615 -1990.6349 0 1165700 -1990.6367 -1990.6367 -31.983812 -127.93582 -316.8731 348.85748 -1990.6367 0 1165800 -1990.6368 -1990.6368 -4.028017 -10.673465 -4.3382994 2.9277137 -1990.6368 0 1165900 -1990.6368 -1990.6368 1.0834743 -0.94626171 3.7393439 0.45734084 -1990.6368 0 1166000 -1990.6368 -1990.6368 -0.63244641 -1.8080782 -1.1031159 1.0138549 -1990.6368 0 1166100 -1990.6368 -1990.6368 0.0066109503 0.29037765 -0.07707835 -0.19346645 -1990.6368 0 1166200 -1990.6368 -1990.6368 -0.11962347 -0.12073011 -0.24467423 0.0065339192 -1990.6368 0 1166300 -1990.6368 -1990.6368 0.0078262304 0.0077536902 0.00051829623 0.015206705 -1990.6368 0 1166400 -1990.6368 -1990.6368 0.00034331824 0.00075171791 0.00028585235 -7.6155585e-06 -1990.6368 0 1166500 -1990.6368 -1990.6368 4.0344597e-06 7.1090472e-06 -1.6348814e-06 6.6292133e-06 -1990.6368 0 1166516 -1990.6368 -1990.6368 9.11851e-07 1.6709732e-06 -5.5635642e-07 1.6209362e-06 -1990.6368 0 Loop time of 3.4598 on 1 procs for 954 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 = -1990.59446553 -1990.63684341 -1990.63684341 Force two-norm initial, final = 12.2977 2.36236e-09 Force max component initial, final = 11.7115 1.2066e-09 Final line search alpha, max atom move = 1 1.2066e-09 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6148 | 2.6148 | 2.6148 | 0.0 | 75.58 Neigh | 0.36915 | 0.36915 | 0.36915 | 0.0 | 10.67 Comm | 0.15367 | 0.15367 | 0.15367 | 0.0 | 4.44 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.03 Other | | 0.3208 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 158 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166516 -1990.1374 -1990.1374 3643.0921 -1256.662 86.625588 12099.313 -1990.1374 0 1166600 -1990.1614 -1990.1614 -184.41569 -205.35724 -82.442751 -265.44708 -1990.1614 0 1166700 -1990.1617 -1990.1617 -1.7962904 2.9734353 0.7151978 -9.0775043 -1990.1617 0 1166800 -1990.1617 -1990.1617 1.9445728 -6.286286 6.1324635 5.9875409 -1990.1617 0 1166897 -1990.1617 -1990.1617 0.32787617 0.087345871 0.34782343 0.54845919 -1990.1617 0 Loop time of 1.77733 on 1 procs for 381 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.13742235 -1990.16174072 -1990.16174072 Force two-norm initial, final = 9.19603 0.000527359 Force max component initial, final = 8.73658 0.000396028 Final line search alpha, max atom move = 1 0.000396028 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0258 | 1.0258 | 1.0258 | 0.0 | 57.72 Neigh | 0.4809 | 0.4809 | 0.4809 | 0.0 | 27.06 Comm | 0.066377 | 0.066377 | 0.066377 | 0.0 | 3.73 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.03 Other | | 0.2037 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62482 ave 62482 max 62482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62482 Ave neighs/atom = 538.638 Neighbor list builds = 184 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166897 -1989.8217 -1989.8217 2541.1181 -803.74058 10.212705 8416.8821 -1989.8217 0 1166900 -1989.8237 -1989.8237 3031.1328 457.95823 -196.65512 8832.0953 -1989.8237 0 1167000 -1989.8334 -1989.8334 40.111104 27.763668 61.908088 30.661557 -1989.8334 0 1167100 -1989.8334 -1989.8334 0.53244611 29.498146 -19.77481 -8.1259985 -1989.8334 0 1167200 -1989.8334 -1989.8334 -4.504202 1.3016969 -9.6137598 -5.2005431 -1989.8334 0 1167300 -1989.8334 -1989.8334 -13.811782 -6.8303967 -11.835477 -22.769472 -1989.8334 0 1167400 -1989.8334 -1989.8334 -0.011964967 0.028864552 -0.082427777 0.017668324 -1989.8334 0 1167500 -1989.8334 -1989.8334 1.8194103e-07 9.2719423e-05 -0.00016488878 7.2715184e-05 -1989.8334 0 1167600 -1989.8334 -1989.8334 -2.0052205e-06 -5.2684465e-06 -3.8597701e-06 3.1125552e-06 -1989.8334 0 1167696 -1989.8334 -1989.8334 -9.963445e-08 -9.8619513e-08 -1.0347799e-07 -9.6805852e-08 -1989.8334 0 Loop time of 2.86882 on 1 procs for 799 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 = -1989.82167155 -1989.83344955 -1989.83344955 Force two-norm initial, final = 6.38605 1.63858e-10 Force max component initial, final = 6.07901 7.47471e-11 Final line search alpha, max atom move = 1 7.47471e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0736 | 2.0736 | 2.0736 | 0.0 | 72.28 Neigh | 0.34474 | 0.34474 | 0.34474 | 0.0 | 12.02 Comm | 0.13172 | 0.13172 | 0.13172 | 0.0 | 4.59 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.03 Other | | 0.3176 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62474 ave 62474 max 62474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62474 Ave neighs/atom = 538.569 Neighbor list builds = 146 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 : 1167696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167696 -1989.6424 -1989.6424 1426.5211 -459.50274 57.904881 4681.161 -1989.6424 0 1167700 -1989.6438 -1989.6438 -5071.8449 -7074.9832 -7236.8224 -903.72888 -1989.6438 0 1167800 -1989.6462 -1989.6462 18.403218 19.519639 35.56553 0.12448301 -1989.6462 0 1167900 -1989.6462 -1989.6462 -1.6328068 -2.4211477 2.1903662 -4.6676388 -1989.6462 0 1168000 -1989.6462 -1989.6462 -2.067753 -1.2948427 -2.706991 -2.2014252 -1989.6462 0 1168100 -1989.6462 -1989.6462 -0.83192172 -1.1938957 -0.68528812 -0.61658133 -1989.6462 0 1168200 -1989.6462 -1989.6462 -0.015447134 -0.023866788 0.0080248824 -0.030499497 -1989.6462 0 1168277 -1989.6462 -1989.6462 -0.00035107138 -0.00054012141 -0.00022868402 -0.0002844087 -1989.6462 0 Loop time of 1.91313 on 1 procs for 581 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 = -1989.64238451 -1989.64617502 -1989.64617502 Force two-norm initial, final = 3.55701 6.36771e-07 Force max component initial, final = 3.38147 3.902e-07 Final line search alpha, max atom move = 1 3.902e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3911 | 1.3911 | 1.3911 | 0.0 | 72.71 Neigh | 0.27212 | 0.27212 | 0.27212 | 0.0 | 14.22 Comm | 0.061309 | 0.061309 | 0.061309 | 0.0 | 3.20 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.04 Other | | 0.1877 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62450 ave 62450 max 62450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62450 Ave neighs/atom = 538.362 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168277 -1989.5981 -1989.5981 486.62163 104.85956 97.279987 1257.7253 -1989.5981 0 1168300 -1989.5983 -1989.5983 3.6589585 10.753971 -96.613617 96.836522 -1989.5983 0 1168400 -1989.5983 -1989.5983 -1.5687069 -2.5442869 -3.2352752 1.0734414 -1989.5983 0 1168500 -1989.5983 -1989.5983 -1.0826562 -0.96423779 -0.82054341 -1.4631874 -1989.5983 0 1168600 -1989.5983 -1989.5983 -0.77239838 -0.83981052 -1.199635 -0.27774959 -1989.5983 0 1168700 -1989.5983 -1989.5983 -0.0044722105 -0.031175519 -0.015114388 0.032873276 -1989.5983 0 1168800 -1989.5983 -1989.5983 -0.027472567 -0.017452462 -0.030925924 -0.034039315 -1989.5983 0 1168900 -1989.5983 -1989.5983 -8.5249017e-05 0.00035767307 -0.0013345744 0.0007211543 -1989.5983 0 1169000 -1989.5983 -1989.5983 -3.3891566e-07 -2.203657e-06 -9.4030499e-07 2.127215e-06 -1989.5983 0 1169087 -1989.5983 -1989.5983 -4.4396005e-09 5.5118899e-08 -1.1219442e-07 4.3756716e-08 -1989.5983 0 Loop time of 2.36808 on 1 procs for 810 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 = -1989.59806102 -1989.59832963 -1989.59832963 Force two-norm initial, final = 0.954768 1.79382e-10 Force max component initial, final = 0.908613 8.10543e-11 Final line search alpha, max atom move = 1 8.10543e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9521 | 1.9521 | 1.9521 | 0.0 | 82.43 Neigh | 0.080009 | 0.080009 | 0.080009 | 0.0 | 3.38 Comm | 0.076651 | 0.076651 | 0.076651 | 0.0 | 3.24 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.04 Other | | 0.2582 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62436 ave 62436 max 62436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62436 Ave neighs/atom = 538.241 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169087 -1989.6882 -1989.6882 -667.97462 211.87733 -70.632545 -2145.1686 -1989.6882 0 1169100 -1989.6889 -1989.6889 -108.10424 -46.242749 -83.303462 -194.76652 -1989.6889 0 1169200 -1989.689 -1989.689 -8.3241744 -14.140224 -13.26357 2.4312707 -1989.689 0 1169300 -1989.689 -1989.689 -2.1784963 -1.1634237 -4.2359562 -1.1361088 -1989.689 0 1169400 -1989.689 -1989.689 -0.15841771 -0.21894581 -0.27554931 0.019241982 -1989.689 0 1169500 -1989.689 -1989.689 0.00021252517 0.00015311057 0.00081129054 -0.0003268256 -1989.689 0 1169600 -1989.689 -1989.689 2.6437125e-07 -1.762685e-06 -5.2040636e-07 3.0762051e-06 -1989.689 0 1169611 -1989.689 -1989.689 6.9280637e-07 2.6540892e-06 -5.5094044e-07 -2.4729616e-08 -1989.689 0 Loop time of 1.83634 on 1 procs for 524 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 = -1989.68817057 -1989.68902017 -1989.68902017 Force two-norm initial, final = 1.63353 1.96696e-09 Force max component initial, final = 1.54977 1.91735e-09 Final line search alpha, max atom move = 1 1.91735e-09 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4624 | 1.4624 | 1.4624 | 0.0 | 79.64 Neigh | 0.15517 | 0.15517 | 0.15517 | 0.0 | 8.45 Comm | 0.078641 | 0.078641 | 0.078641 | 0.0 | 4.28 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.04 Other | | 0.1393 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62413 ave 62413 max 62413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62413 Ave neighs/atom = 538.043 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 : 1169611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169611 -1989.9126 -1989.9126 -1729.8645 498.80476 -82.560464 -5605.8378 -1989.9126 0 1169700 -1989.9181 -1989.9181 -119.95613 -307.07833 27.017356 -79.807432 -1989.9181 0 1169800 -1989.9182 -1989.9182 -72.41088 -30.826454 -45.320644 -141.08554 -1989.9182 0 1169900 -1989.9182 -1989.9182 -0.47741456 -0.13266336 -0.38296711 -0.91661319 -1989.9182 0 1170000 -1989.9182 -1989.9182 0.38835413 -1.2304735 0.10184488 2.293691 -1989.9182 0 1170100 -1989.9182 -1989.9182 -0.15541604 0.0036837181 0.18471133 -0.65464318 -1989.9182 0 1170200 -1989.9182 -1989.9182 -0.020631812 -0.022286298 -0.02262156 -0.016987577 -1989.9182 0 1170300 -1989.9182 -1989.9182 -0.006813581 -0.0037726542 -0.013463083 -0.0032050055 -1989.9182 0 1170400 -1989.9182 -1989.9182 -8.5792784e-05 -0.00045787576 -0.0004920495 0.00069254691 -1989.9182 0 1170500 -1989.9182 -1989.9182 -6.8534046e-06 -9.2263338e-06 -8.8806601e-06 -2.45322e-06 -1989.9182 0 1170600 -1989.9182 -1989.9182 1.433593e-07 1.7202734e-07 3.0713223e-07 -4.9081659e-08 -1989.9182 0 1170696 -1989.9182 -1989.9182 6.9234738e-09 -8.2889615e-09 -4.3744643e-08 7.2804026e-08 -1989.9182 0 Loop time of 3.68284 on 1 procs for 1085 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 = -1989.91260705 -1989.91819483 -1989.91819483 Force two-norm initial, final = 4.24921 6.52225e-11 Force max component initial, final = 4.04974 5.25945e-11 Final line search alpha, max atom move = 1 5.25945e-11 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8389 | 2.8389 | 2.8389 | 0.0 | 77.09 Neigh | 0.25844 | 0.25844 | 0.25844 | 0.0 | 7.02 Comm | 0.21104 | 0.21104 | 0.21104 | 0.0 | 5.73 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.01349 | 0.01349 | 0.01349 | 0.0 | 0.37 Other | | 0.3607 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62453 ave 62453 max 62453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62453 Ave neighs/atom = 538.388 Neighbor list builds = 116 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170696 -1990.2751 -1990.2751 -2759.0113 703.41624 -70.230006 -8910.22 -1990.2751 0 1170700 -1990.2833 -1990.2833 4201.8 5298.3208 6939.3524 367.72682 -1990.2833 0 1170800 -1990.2895 -1990.2895 19.783376 71.660437 -33.380754 21.070446 -1990.2895 0 1170900 -1990.2895 -1990.2895 0.59083492 10.851917 -8.4106303 -0.66878206 -1990.2895 0 1171000 -1990.2895 -1990.2895 0.55123398 0.31247256 -1.4867213 2.8279506 -1990.2895 0 1171100 -1990.2895 -1990.2895 1.660015 0.21816094 2.2041888 2.5576953 -1990.2895 0 1171200 -1990.2895 -1990.2895 0.81283514 0.7894556 1.1731526 0.47589722 -1990.2895 0 1171300 -1990.2895 -1990.2895 -0.2256828 -0.076443439 -0.2993575 -0.30124748 -1990.2895 0 1171352 -1990.2895 -1990.2895 0.048365093 -0.028351741 -0.045706627 0.21915365 -1990.2895 0 Loop time of 2.39631 on 1 procs for 656 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 = -1990.2751156 -1990.28951994 -1990.28951994 Force two-norm initial, final = 6.74932 0.000204208 Force max component initial, final = 6.43612 0.000158301 Final line search alpha, max atom move = 1 0.000158301 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7785 | 1.7785 | 1.7785 | 0.0 | 74.22 Neigh | 0.28442 | 0.28442 | 0.28442 | 0.0 | 11.87 Comm | 0.10229 | 0.10229 | 0.10229 | 0.0 | 4.27 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.03 Other | | 0.2302 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171352 -1990.7815 -1990.7815 -3786.5897 991.61796 -187.51518 -12163.872 -1990.7815 0 1171400 -1990.8074 -1990.8074 -239.11205 132.91307 -157.1648 -693.08443 -1990.8074 0 1171500 -1990.8088 -1990.8088 55.698871 199.82186 -41.619628 8.8943829 -1990.8088 0 1171600 -1990.8089 -1990.8089 -3.9170723 -7.0459832 -5.818948 1.1137141 -1990.8089 0 1171700 -1990.8089 -1990.8089 -0.28708082 1.3195017 0.54783035 -2.7285745 -1990.8089 0 1171800 -1990.8089 -1990.8089 0.35930334 0.53668512 -0.16716698 0.70839188 -1990.8089 0 1171900 -1990.8089 -1990.8089 -0.34445109 -0.99265197 -0.21297388 0.17227257 -1990.8089 0 1171951 -1990.8089 -1990.8089 -0.010411768 -0.022278833 -0.072680358 0.063723888 -1990.8089 0 Loop time of 2.41376 on 1 procs for 599 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 = -1990.78148041 -1990.80888711 -1990.80888711 Force two-norm initial, final = 9.21824 7.69079e-05 Force max component initial, final = 8.78469 5.24773e-05 Final line search alpha, max atom move = 1 5.24773e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6113 | 1.6113 | 1.6113 | 0.0 | 66.75 Neigh | 0.5201 | 0.5201 | 0.5201 | 0.0 | 21.55 Comm | 0.098242 | 0.098242 | 0.098242 | 0.0 | 4.07 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.03 Other | | 0.1832 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 185 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171951 -1991.4388 -1991.4388 -4749.8181 1186.706 -167.67896 -15268.481 -1991.4388 0 1172000 -1991.4815 -1991.4815 -1248.1139 -2047.6564 -201.58304 -1495.1021 -1991.4815 0 1172100 -1991.4833 -1991.4833 2.6726143 -1.7603077 7.1088944 2.6692562 -1991.4833 0 1172200 -1991.4833 -1991.4833 8.1515832 7.01826 17.830077 -0.39358709 -1991.4833 0 1172300 -1991.4833 -1991.4833 -2.9006479 -1.7878816 -3.7929321 -3.1211301 -1991.4833 0 1172400 -1991.4833 -1991.4833 -0.020235405 -0.4399195 -0.037495028 0.41670831 -1991.4833 0 1172439 -1991.4833 -1991.4833 -0.21165067 -0.36050715 -0.052612716 -0.22183216 -1991.4833 0 Loop time of 1.94491 on 1 procs for 488 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 = -1991.43881535 -1991.48328604 -1991.48328604 Force two-norm initial, final = 11.5761 0.000335611 Force max component initial, final = 11.024 0.000260197 Final line search alpha, max atom move = 1 0.000260197 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3363 | 1.3363 | 1.3363 | 0.0 | 68.71 Neigh | 0.35822 | 0.35822 | 0.35822 | 0.0 | 18.42 Comm | 0.057201 | 0.057201 | 0.057201 | 0.0 | 2.94 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.03 Other | | 0.1925 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 186 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172439 -1992.2542 -1992.2542 -5870.2219 1143.0983 -249.85339 -18503.911 -1992.2542 0 1172500 -1992.319 -1992.319 -317.77616 276.34874 -600.84381 -628.83343 -1992.319 0 1172600 -1992.3204 -1992.3204 -68.387505 -5.0126076 -70.466982 -129.68292 -1992.3204 0 1172700 -1992.3205 -1992.3205 -41.335816 -143.86009 12.813947 7.0386904 -1992.3205 0 1172800 -1992.3205 -1992.3205 0.6078486 0.2919157 0.46815653 1.0634736 -1992.3205 0 1172900 -1992.3205 -1992.3205 0.13230815 -0.5362178 0.9006976 0.032444654 -1992.3205 0 1173000 -1992.3205 -1992.3205 -0.37510338 -0.25839191 -0.15438903 -0.71252919 -1992.3205 0 1173100 -1992.3205 -1992.3205 -0.03683496 -0.11982286 0.026764036 -0.017446061 -1992.3205 0 1173130 -1992.3205 -1992.3205 -0.018834503 0.00010194325 -0.0089242974 -0.047681156 -1992.3205 0 Loop time of 2.6179 on 1 procs for 691 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 = -1992.25424205 -1992.32047676 -1992.32047676 Force two-norm initial, final = 14.0135 4.04013e-05 Force max component initial, final = 13.3557 3.4415e-05 Final line search alpha, max atom move = 1 3.4415e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8166 | 1.8166 | 1.8166 | 0.0 | 69.39 Neigh | 0.35031 | 0.35031 | 0.35031 | 0.0 | 13.38 Comm | 0.18209 | 0.18209 | 0.18209 | 0.0 | 6.96 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.017377 | 0.017377 | 0.017377 | 0.0 | 0.66 Other | | 0.2513 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 188 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173130 -1993.235 -1993.235 -6870.1722 1115.6107 -208.75589 -21517.371 -1993.235 0 1173200 -1993.3238 -1993.3238 -652.70729 -2.0168991 -1850.44 -105.66493 -1993.3238 0 1173300 -1993.3267 -1993.3267 -99.048509 -50.555452 -71.696059 -174.89402 -1993.3267 0 1173400 -1993.3268 -1993.3268 6.0381106 6.1841013 6.4894596 5.4407709 -1993.3268 0 1173500 -1993.3268 -1993.3268 0.18347067 4.3186019 -1.7214031 -2.0467867 -1993.3268 0 1173600 -1993.3268 -1993.3268 -1.0920946 -0.54446673 -0.9094514 -1.8223657 -1993.3268 0 1173700 -1993.3268 -1993.3268 0.13609642 -0.062033427 0.86396329 -0.39364059 -1993.3268 0 1173800 -1993.3268 -1993.3268 -0.82290967 -1.7421385 -0.35162487 -0.37496564 -1993.3268 0 1173900 -1993.3268 -1993.3268 0.039024439 0.049524579 0.048299207 0.019249531 -1993.3268 0 1174000 -1993.3268 -1993.3268 0.0045776685 0.018439227 0.0058145657 -0.010520788 -1993.3268 0 1174100 -1993.3268 -1993.3268 -0.0019936257 -0.0012180871 -0.0016315084 -0.0031312818 -1993.3268 0 1174200 -1993.3268 -1993.3268 -1.2327417e-06 -2.3582502e-06 -2.5881576e-06 1.2481826e-06 -1993.3268 0 1174300 -1993.3268 -1993.3268 1.9221337e-07 -8.6308119e-08 1.186463e-06 -5.2351474e-07 -1993.3268 0 1174368 -1993.3268 -1993.3268 2.0441107e-09 1.1640841e-08 -1.5413999e-08 9.9054901e-09 -1993.3268 0 Loop time of 4.53239 on 1 procs for 1238 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 = -1993.23501713 -1993.32678862 -1993.32678862 Force two-norm initial, final = 16.2945 4.35509e-11 Force max component initial, final = 15.5246 1.36877e-11 Final line search alpha, max atom move = 1 1.36877e-11 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3347 | 3.3347 | 3.3347 | 0.0 | 73.57 Neigh | 0.54264 | 0.54264 | 0.54264 | 0.0 | 11.97 Comm | 0.18108 | 0.18108 | 0.18108 | 0.0 | 4.00 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.01 Modify | 0.0014756 | 0.0014756 | 0.0014756 | 0.0 | 0.03 Other | | 0.4721 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62573 ave 62573 max 62573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62573 Ave neighs/atom = 539.422 Neighbor list builds = 242 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174368 -1994.3851 -1994.3851 -7904.9366 840.81407 -198.83003 -24356.794 -1994.3851 0 1174400 -1994.4968 -1994.4968 591.97204 335.62222 181.57003 1258.7239 -1994.4968 0 1174500 -1994.5052 -1994.5052 -141.52828 -146.63684 -189.14798 -88.80001 -1994.5052 0 1174600 -1994.5054 -1994.5054 -24.406928 24.402557 -118.11533 20.491985 -1994.5054 0 1174700 -1994.5054 -1994.5054 -8.9919403 42.357326 -37.210818 -32.122329 -1994.5054 0 1174800 -1994.5054 -1994.5054 -0.0044223814 2.1748584 0.71993027 -2.9080558 -1994.5054 0 1174900 -1994.5054 -1994.5054 3.3762779e-05 -0.2413162 0.19501533 0.046402163 -1994.5054 0 1175000 -1994.5054 -1994.5054 0.0013816053 0.044487996 0.061163107 -0.10150629 -1994.5054 0 1175100 -1994.5054 -1994.5054 0.012932794 -0.016879862 0.026400534 0.029277709 -1994.5054 0 1175200 -1994.5054 -1994.5054 -1.0909136e-06 -0.00021364432 0.00019681546 1.3556119e-05 -1994.5054 0 1175300 -1994.5054 -1994.5054 3.4698155e-07 8.0884109e-07 -4.1259952e-07 6.4470309e-07 -1994.5054 0 1175324 -1994.5054 -1994.5054 -1.1613888e-07 -1.2323538e-07 -1.3377308e-07 -9.1408189e-08 -1994.5054 0 Loop time of 3.67838 on 1 procs for 956 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 = -1994.38510897 -1994.50538968 -1994.50538968 Force two-norm initial, final = 18.4413 1.99361e-10 Force max component initial, final = 17.5651 9.64264e-11 Final line search alpha, max atom move = 1 9.64264e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6599 | 2.6599 | 2.6599 | 0.0 | 72.31 Neigh | 0.48178 | 0.48178 | 0.48178 | 0.0 | 13.10 Comm | 0.16855 | 0.16855 | 0.16855 | 0.0 | 4.58 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.03 Other | | 0.3667 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 224 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175324 -1995.7023 -1995.7023 -8702.7812 596.93186 29.229584 -26734.505 -1995.7023 0 1175400 -1995.8497 -1995.8497 -672.39422 -1609.6673 29.627546 -437.14293 -1995.8497 0 1175500 -1995.8507 -1995.8507 -285.56918 -239.59678 -241.1016 -376.00915 -1995.8507 0 1175600 -1995.8508 -1995.8508 -24.016431 -50.452617 -65.514634 43.917959 -1995.8508 0 1175700 -1995.8508 -1995.8508 0.95497474 6.540907 -4.0374873 0.36150453 -1995.8508 0 1175800 -1995.8508 -1995.8508 -0.64652438 -0.88180258 0.27003449 -1.327805 -1995.8508 0 1175900 -1995.8508 -1995.8508 0.0048067406 -0.050403725 -0.02724821 0.092072156 -1995.8508 0 1176000 -1995.8508 -1995.8508 0.0015800023 0.0029448345 -0.00037512637 0.0021702988 -1995.8508 0 1176100 -1995.8508 -1995.8508 4.6047237e-06 9.4337364e-06 9.7573185e-06 -5.3768838e-06 -1995.8508 0 1176196 -1995.8508 -1995.8508 4.7099778e-08 -8.1874997e-08 4.8456791e-08 1.7471754e-07 -1995.8508 0 Loop time of 3.30474 on 1 procs for 872 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 = -1995.70234173 -1995.85078255 -1995.85078255 Force two-norm initial, final = 20.2519 1.55846e-10 Force max component initial, final = 19.2697 1.25937e-10 Final line search alpha, max atom move = 1 1.25937e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4681 | 2.4681 | 2.4681 | 0.0 | 74.68 Neigh | 0.37705 | 0.37705 | 0.37705 | 0.0 | 11.41 Comm | 0.16144 | 0.16144 | 0.16144 | 0.0 | 4.89 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.03 Other | | 0.2968 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 194 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176196 -1997.1623 -1997.1623 -9550.6823 -146.44522 88.153164 -28593.755 -1997.1623 0 1176200 -1997.2644 -1997.2644 12719.613 17940.59 20161.594 56.652822 -1997.2644 0 1176300 -1997.3352 -1997.3352 -169.40098 -256.87343 -223.21837 -28.111147 -1997.3352 0 1176400 -1997.3358 -1997.3358 -48.416423 -80.44367 -63.581659 -1.2239395 -1997.3358 0 1176500 -1997.3358 -1997.3358 -18.080662 -14.433929 -10.281807 -29.526248 -1997.3358 0 1176600 -1997.3358 -1997.3358 -12.478023 20.718538 -23.544904 -34.607702 -1997.3358 0 1176700 -1997.3358 -1997.3358 1.9592043 -6.3377883 5.8111242 6.404277 -1997.3358 0 1176800 -1997.3358 -1997.3358 0.18677605 0.76161737 1.1138139 -1.3151031 -1997.3358 0 1176900 -1997.3358 -1997.3358 -0.070523819 -1.020569 -0.021871994 0.83086954 -1997.3358 0 1176965 -1997.3358 -1997.3358 -0.018844539 -0.030213057 0.048453782 -0.074774343 -1997.3358 0 Loop time of 3.04981 on 1 procs for 769 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 = -1997.16234158 -1997.33583261 -1997.33583261 Force two-norm initial, final = 21.6666 0.000129004 Force max component initial, final = 20.5982 5.38682e-05 Final line search alpha, max atom move = 1 5.38682e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0343 | 2.0343 | 2.0343 | 0.0 | 66.70 Neigh | 0.60572 | 0.60572 | 0.60572 | 0.0 | 19.86 Comm | 0.098995 | 0.098995 | 0.098995 | 0.0 | 3.25 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.03 Other | | 0.3096 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 236 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176965 -1998.7163 -1998.7163 -9849.8281 -1034.678 576.97509 -29091.781 -1998.7163 0 1177000 -1998.889 -1998.889 3086.5288 5960.651 5766.5937 -2467.6582 -1998.889 0 1177100 -1998.8997 -1998.8997 -39.829985 -155.22868 -45.10293 80.84165 -1998.8997 0 1177200 -1998.8998 -1998.8998 58.512925 6.5481086 96.486759 72.503907 -1998.8998 0 1177300 -1998.8998 -1998.8998 -77.709038 -109.13299 -4.561133 -119.43299 -1998.8998 0 1177400 -1998.8998 -1998.8998 -1.1521986 2.8737975 -1.5714802 -4.7589133 -1998.8998 0 1177500 -1998.8998 -1998.8998 0.78199576 -0.97921101 1.1391039 2.1860944 -1998.8998 0 1177600 -1998.8998 -1998.8998 0.55198077 -0.50042425 1.9022266 0.25413999 -1998.8998 0 1177700 -1998.8998 -1998.8998 -0.0081166304 0.044714809 -0.17768889 0.10862419 -1998.8998 0 1177800 -1998.8998 -1998.8998 -4.6212177e-05 0.00089256773 0.00034115177 -0.001372356 -1998.8998 0 1177879 -1998.8998 -1998.8998 8.7211567e-08 -2.5338651e-06 4.8977374e-07 2.3057261e-06 -1998.8998 0 Loop time of 3.48746 on 1 procs for 914 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 = -1998.71626379 -1998.89983998 -1998.89983998 Force two-norm initial, final = 22.0886 2.97912e-09 Force max component initial, final = 20.9444 1.82294e-09 Final line search alpha, max atom move = 1 1.82294e-09 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4901 | 2.4901 | 2.4901 | 0.0 | 71.40 Neigh | 0.57225 | 0.57225 | 0.57225 | 0.0 | 16.41 Comm | 0.11417 | 0.11417 | 0.11417 | 0.0 | 3.27 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.03 Other | | 0.3096 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 214 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177879 -2000.2632 -2000.2632 -9608.6491 -2213.3224 1231.3523 -27843.977 -2000.2632 0 1177900 -2000.4126 -2000.4126 -593.11653 -1160.5459 -1222.7148 603.91118 -2000.4126 0 1178000 -2000.4342 -2000.4342 7.7263676 152.82416 -40.865081 -88.779976 -2000.4342 0 1178100 -2000.4344 -2000.4344 3.4255124 5.4043671 5.6472279 -0.77505786 -2000.4344 0 1178200 -2000.4344 -2000.4344 -8.7837539 11.452181 -26.386791 -11.416652 -2000.4344 0 1178300 -2000.4344 -2000.4344 -1.5123001 -0.46500726 -2.4917033 -1.5801896 -2000.4344 0 1178400 -2000.4344 -2000.4344 0.088412064 -0.58715477 0.34259542 0.50979554 -2000.4344 0 1178474 -2000.4344 -2000.4344 0.00078201472 -0.0031807015 0.0021068253 0.0034199203 -2000.4344 0 Loop time of 2.4428 on 1 procs for 595 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 = -2000.26317476 -2000.43441836 -2000.43441836 Force two-norm initial, final = 21.2278 3.83351e-06 Force max component initial, final = 20.0341 2.46091e-06 Final line search alpha, max atom move = 1 2.46091e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5767 | 1.5767 | 1.5767 | 0.0 | 64.55 Neigh | 0.45276 | 0.45276 | 0.45276 | 0.0 | 18.53 Comm | 0.13094 | 0.13094 | 0.13094 | 0.0 | 5.36 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.03 Other | | 0.2815 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 211 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178474 -2001.6484 -2001.6484 -8512.8292 -3645.872 2278.2644 -24170.88 -2001.6484 0 1178500 -2001.7637 -2001.7637 -869.48778 -975.40365 -1260.2724 -372.78728 -2001.7637 0 1178600 -2001.7763 -2001.7763 -101.22565 278.21686 -482.22121 -99.672617 -2001.7763 0 1178700 -2001.7766 -2001.7766 -10.609614 6.0225197 -62.185797 24.334434 -2001.7766 0 1178800 -2001.7766 -2001.7766 -44.823488 2.0197369 -67.862317 -68.627885 -2001.7766 0 1178900 -2001.7766 -2001.7766 5.9277547 6.3864705 4.6505112 6.7462824 -2001.7766 0 1179000 -2001.7766 -2001.7766 -3.1873411 -4.560787 -4.8065479 -0.19468847 -2001.7766 0 1179100 -2001.7766 -2001.7766 0.059848737 -0.19487963 -0.3472517 0.72167754 -2001.7766 0 1179200 -2001.7766 -2001.7766 -0.0021712397 -0.010253935 0.002287681 0.0014525349 -2001.7766 0 1179300 -2001.7766 -2001.7766 0.00038446293 -0.00099645518 -0.00025901815 0.0024088621 -2001.7766 0 1179400 -2001.7766 -2001.7766 6.155553e-05 4.4130558e-05 0.00011147326 2.906277e-05 -2001.7766 0 1179500 -2001.7766 -2001.7766 -2.644987e-08 -2.5954037e-07 1.5745277e-07 2.273799e-08 -2001.7766 0 1179531 -2001.7766 -2001.7766 -2.8870614e-08 1.2346123e-08 -5.9710106e-08 -3.9247859e-08 -2001.7766 0 Loop time of 3.98124 on 1 procs for 1057 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 = -2001.64839144 -2001.77663713 -2001.77663713 Force two-norm initial, final = 18.6293 1.1156e-10 Force max component initial, final = 17.3816 4.29162e-11 Final line search alpha, max atom move = 1 4.29162e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8718 | 2.8718 | 2.8718 | 0.0 | 72.13 Neigh | 0.52818 | 0.52818 | 0.52818 | 0.0 | 13.27 Comm | 0.14625 | 0.14625 | 0.14625 | 0.0 | 3.67 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0012753 | 0.0012753 | 0.0012753 | 0.0 | 0.03 Other | | 0.4334 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 250 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179531 -2002.6708 -2002.6708 -6092.6231 -4882.1526 3706.7787 -17102.495 -2002.6708 0 1179600 -2002.7342 -2002.7342 207.83766 354.19591 583.59055 -314.27347 -2002.7342 0 1179700 -2002.7356 -2002.7356 67.56651 66.079443 89.27115 47.348937 -2002.7356 0 1179800 -2002.7357 -2002.7357 -3.3723797 -8.2772994 -4.2853459 2.4455062 -2002.7357 0 1179900 -2002.7357 -2002.7357 20.807266 -12.974885 12.632535 62.764148 -2002.7357 0 1180000 -2002.7357 -2002.7357 0.94226214 -0.34119605 1.8486718 1.3193106 -2002.7357 0 1180100 -2002.7357 -2002.7357 0.97841003 0.68664917 0.32458294 1.923998 -2002.7357 0 1180197 -2002.7357 -2002.7357 -0.0094817585 -0.10060013 0.038522529 0.03363233 -2002.7357 0 Loop time of 2.62992 on 1 procs for 666 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 = -2002.67083023 -2002.73566424 -2002.73566424 Force two-norm initial, final = 13.7538 9.68145e-05 Force max component initial, final = 12.293 7.22903e-05 Final line search alpha, max atom move = 1 7.22903e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.885 | 1.885 | 1.885 | 0.0 | 71.68 Neigh | 0.43958 | 0.43958 | 0.43958 | 0.0 | 16.71 Comm | 0.10605 | 0.10605 | 0.10605 | 0.0 | 4.03 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.03 Other | | 0.1983 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 202 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 : 1180197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180197 -2003.1629 -2003.1629 -3253.2054 -6227.0069 4942.7283 -8475.3375 -2003.1629 0 1180200 -2003.1653 -2003.1653 718.67864 6224.0573 -5046.5542 978.53283 -2003.1653 0 1180300 -2003.1774 -2003.1774 -61.185728 -191.56197 -65.375038 73.379823 -2003.1774 0 1180400 -2003.1775 -2003.1775 -14.231959 -39.369819 -30.453421 27.127363 -2003.1775 0 1180500 -2003.1775 -2003.1775 0.29623652 0.24241278 -0.16250748 0.80880426 -2003.1775 0 1180600 -2003.1775 -2003.1775 0.11326982 0.031147387 0.1926703 0.11599177 -2003.1775 0 1180700 -2003.1775 -2003.1775 0.023752576 -0.060612967 0.030273592 0.1015971 -2003.1775 0 1180702 -2003.1775 -2003.1775 -0.0061475691 -0.028272879 0.073689321 -0.063859149 -2003.1775 0 Loop time of 1.92716 on 1 procs for 505 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 = -2003.16288052 -2003.17753903 -2003.17753903 Force two-norm initial, final = 8.59445 7.44875e-05 Force max component initial, final = 6.09 5.29314e-05 Final line search alpha, max atom move = 1 5.29314e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4278 | 1.4278 | 1.4278 | 0.0 | 74.09 Neigh | 0.2745 | 0.2745 | 0.2745 | 0.0 | 14.24 Comm | 0.09876 | 0.09876 | 0.09876 | 0.0 | 5.12 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.03 Other | | 0.1254 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 147 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 : 1180702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180702 -2003.0936 -2003.0936 559.62247 -6254.0506 6163.125 1769.793 -2003.0936 0 1180800 -2003.0952 -2003.0952 -62.624054 -36.064514 -105.69125 -46.116392 -2003.0952 0 1180900 -2003.0952 -2003.0952 2.390781 2.780356 1.966485 2.425502 -2003.0952 0 1181000 -2003.0952 -2003.0952 -0.15999257 -0.43052367 -0.16288712 0.11343308 -2003.0952 0 1181013 -2003.0952 -2003.0952 0.049794011 0.32189359 -0.093087925 -0.079423627 -2003.0952 0 Loop time of 1.19493 on 1 procs for 311 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 = -2003.09363398 -2003.09522582 -2003.09522582 Force two-norm initial, final = 6.45049 0.000293695 Force max component initial, final = 4.49319 0.00023132 Final line search alpha, max atom move = 1 0.00023132 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93793 | 0.93793 | 0.93793 | 0.0 | 78.49 Neigh | 0.13645 | 0.13645 | 0.13645 | 0.0 | 11.42 Comm | 0.023537 | 0.023537 | 0.023537 | 0.0 | 1.97 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.03 Other | | 0.09657 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181013 -2002.5928 -2002.5928 3391.024 -6087.0777 6644.9851 9615.1646 -2002.5928 0 1181100 -2002.6115 -2002.6115 -88.576918 -185.57842 -178.46929 98.316958 -2002.6115 0 1181200 -2002.6117 -2002.6117 5.7980368 7.0024015 6.5264257 3.8652831 -2002.6117 0 1181300 -2002.6117 -2002.6117 1.1893642 12.055965 -12.38591 3.8980375 -2002.6117 0 1181400 -2002.6117 -2002.6117 -0.33983231 -1.8262755 1.9723485 -1.1655699 -2002.6117 0 1181500 -2002.6117 -2002.6117 -0.075462993 0.68676649 0.17682476 -1.0899802 -2002.6117 0 1181600 -2002.6117 -2002.6117 -0.11811563 -0.42683885 -0.19161907 0.26411103 -2002.6117 0 1181700 -2002.6117 -2002.6117 0.27071401 0.31202658 0.31170175 0.18841369 -2002.6117 0 1181800 -2002.6117 -2002.6117 -0.00011056673 -0.0058563 0.004073865 0.0014507348 -2002.6117 0 1181900 -2002.6117 -2002.6117 -6.9840849e-07 -3.3280731e-06 4.585028e-07 7.7434484e-07 -2002.6117 0 1182000 -2002.6117 -2002.6117 -1.3239456e-06 -1.5280117e-06 -1.2597452e-06 -1.1840798e-06 -2002.6117 0 1182063 -2002.6117 -2002.6117 -2.6790796e-08 -3.0092195e-08 -2.7657424e-08 -2.262277e-08 -2002.6117 0 Loop time of 3.58563 on 1 procs for 1050 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 = -2002.59275172 -2002.61165614 -2002.61165614 Force two-norm initial, final = 9.77812 4.6994e-11 Force max component initial, final = 6.90814 2.16285e-11 Final line search alpha, max atom move = 1 2.16285e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8447 | 2.8447 | 2.8447 | 0.0 | 79.34 Neigh | 0.31015 | 0.31015 | 0.31015 | 0.0 | 8.65 Comm | 0.12867 | 0.12867 | 0.12867 | 0.0 | 3.59 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0012538 | 0.0012538 | 0.0012538 | 0.0 | 0.03 Other | | 0.3006 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 136 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182063 -2001.8634 -2001.8634 5184.2835 -5389.9421 6548.7135 14394.079 -2001.8634 0 1182100 -2001.9 -2001.9 1201.7116 2401.1413 1350.9369 -146.94325 -2001.9 0 1182200 -2001.9027 -2001.9027 7.8244933 -250.64265 61.032608 213.08352 -2001.9027 0 1182300 -2001.9028 -2001.9028 -6.5629354 -12.668722 1.2944882 -8.3145721 -2001.9028 0 1182400 -2001.9028 -2001.9028 -0.57288881 0.0074781644 1.4523714 -3.1785159 -2001.9028 0 1182500 -2001.9028 -2001.9028 -1.0005636 -1.7316414 0.12225728 -1.3923066 -2001.9028 0 1182600 -2001.9028 -2001.9028 -0.062016343 -0.026675676 -0.1621867 0.0028133446 -2001.9028 0 1182700 -2001.9028 -2001.9028 0.0080954167 -0.023144105 0.014839152 0.032591204 -2001.9028 0 1182800 -2001.9028 -2001.9028 -3.7067032e-05 -0.00023097417 -7.7622436e-06 0.00012753531 -2001.9028 0 1182896 -2001.9028 -2001.9028 -2.668122e-08 1.1468803e-07 -4.0238116e-07 2.0764947e-07 -2001.9028 0 Loop time of 3.08613 on 1 procs for 833 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 = -2001.86336478 -2001.90280389 -2001.90280389 Force two-norm initial, final = 12.5389 5.39302e-10 Force max component initial, final = 10.3432 2.89169e-10 Final line search alpha, max atom move = 1 2.89169e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3502 | 2.3502 | 2.3502 | 0.0 | 76.15 Neigh | 0.41029 | 0.41029 | 0.41029 | 0.0 | 13.29 Comm | 0.10435 | 0.10435 | 0.10435 | 0.0 | 3.38 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.03 Other | | 0.22 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 150 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182896 -2001.0796 -2001.0796 5717.5133 -4590.6417 5848.5812 15894.6 -2001.0796 0 1182900 -2001.0964 -2001.0964 -15901.439 -24620.864 -21884.881 -1198.5713 -2001.0964 0 1183000 -2001.1263 -2001.1263 34.901986 -67.499031 7.3627046 164.84228 -2001.1263 0 1183100 -2001.1267 -2001.1267 13.008 6.9810265 8.8569237 23.186049 -2001.1267 0 1183200 -2001.1267 -2001.1267 15.282727 32.926879 25.928001 -13.0067 -2001.1267 0 1183300 -2001.1268 -2001.1268 2.2837186 3.3255458 0.97552432 2.5500856 -2001.1268 0 1183400 -2001.1268 -2001.1268 -1.9535878 -1.0028308 -2.5735867 -2.284346 -2001.1268 0 1183500 -2001.1268 -2001.1268 0.016471442 -0.034039452 0.044022228 0.03943155 -2001.1268 0 1183600 -2001.1268 -2001.1268 -6.2022744e-05 0.00044337534 0.0031990001 -0.0038284437 -2001.1268 0 1183700 -2001.1268 -2001.1268 1.3972494e-07 1.1563313e-07 2.3532867e-07 6.8213021e-08 -2001.1268 0 1183761 -2001.1268 -2001.1268 1.4491269e-07 8.3065023e-08 1.8682735e-07 1.648457e-07 -2001.1268 0 Loop time of 3.1126 on 1 procs for 865 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 = -2001.07964284 -2001.1267511 -2001.1267511 Force two-norm initial, final = 13.2266 1.9167e-10 Force max component initial, final = 11.4241 1.34304e-10 Final line search alpha, max atom move = 1 1.34304e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3349 | 2.3349 | 2.3349 | 0.0 | 75.01 Neigh | 0.30199 | 0.30199 | 0.30199 | 0.0 | 9.70 Comm | 0.076847 | 0.076847 | 0.076847 | 0.0 | 2.47 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.013251 | 0.013251 | 0.013251 | 0.0 | 0.43 Other | | 0.3854 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 140 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183761 -2000.3506 -2000.3506 5474.4633 -3734.4981 4903.0456 15254.842 -2000.3506 0 1183800 -2000.3905 -2000.3905 -1199.9525 -1028.0397 -2847.663 275.84517 -2000.3905 0 1183900 -2000.3927 -2000.3927 26.253745 -22.443192 93.890768 7.313659 -2000.3927 0 1184000 -2000.3928 -2000.3928 -5.7547898 -2.371432 -9.3131905 -5.5797468 -2000.3928 0 1184100 -2000.3928 -2000.3928 0.83000783 1.4550911 -9.9521417 10.987074 -2000.3928 0 1184200 -2000.3928 -2000.3928 0.4747926 2.5354892 -0.58637484 -0.52473651 -2000.3928 0 1184300 -2000.3928 -2000.3928 0.023750382 -0.014200059 0.047189493 0.038261712 -2000.3928 0 1184371 -2000.3928 -2000.3928 -0.042160337 -0.050771055 -0.12276609 0.047056135 -2000.3928 0 Loop time of 2.41221 on 1 procs for 610 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 = -2000.35055096 -2000.39281481 -2000.39281481 Force two-norm initial, final = 12.4154 0.000102181 Force max component initial, final = 10.9673 8.82785e-05 Final line search alpha, max atom move = 1 8.82785e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6266 | 1.6266 | 1.6266 | 0.0 | 67.43 Neigh | 0.3922 | 0.3922 | 0.3922 | 0.0 | 16.26 Comm | 0.16334 | 0.16334 | 0.16334 | 0.0 | 6.77 Output | 0.012368 | 0.012368 | 0.012368 | 0.0 | 0.51 Modify | 0.012967 | 0.012967 | 0.012967 | 0.0 | 0.54 Other | | 0.2048 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 195 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184371 -1999.7355 -1999.7355 4641.3282 -2921.035 3901.4531 12943.567 -1999.7355 0 1184400 -1999.7641 -1999.7641 -95.305975 -2078.6421 236.20966 1556.5145 -1999.7641 0 1184500 -1999.7661 -1999.7661 35.257753 -9.9976696 -0.92921197 116.70014 -1999.7661 0 1184600 -1999.7662 -1999.7662 1.1113478 -4.9974637 10.111691 -1.7801835 -1999.7662 0 1184700 -1999.7662 -1999.7662 -29.369967 -56.606607 -40.422379 8.9190836 -1999.7662 0 1184800 -1999.7662 -1999.7662 -1.407148 -1.6142319 -1.2248865 -1.3823258 -1999.7662 0 1184900 -1999.7662 -1999.7662 0.0014192539 6.7290519e-07 -0.0033604051 0.0076174938 -1999.7662 0 1185000 -1999.7662 -1999.7662 -1.3076625e-05 0.0039195956 0.0018572791 -0.0058161046 -1999.7662 0 1185100 -1999.7662 -1999.7662 -6.12428e-06 1.880358e-05 -2.9395195e-05 -7.7812249e-06 -1999.7662 0 1185200 -1999.7662 -1999.7662 7.1986663e-08 2.3353854e-07 5.0067276e-08 -6.7645825e-08 -1999.7662 0 1185238 -1999.7662 -1999.7662 -1.0385463e-07 -1.8130264e-07 -1.1374483e-07 -1.6516413e-08 -1999.7662 0 Loop time of 2.83392 on 1 procs for 867 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.73548301 -1999.76616184 -1999.76616184 Force two-norm initial, final = 10.4489 2.08422e-10 Force max component initial, final = 9.30804 1.30418e-10 Final line search alpha, max atom move = 1 1.30418e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2252 | 2.2252 | 2.2252 | 0.0 | 78.52 Neigh | 0.28788 | 0.28788 | 0.28788 | 0.0 | 10.16 Comm | 0.073334 | 0.073334 | 0.073334 | 0.0 | 2.59 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.04 Other | | 0.2462 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 143 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185238 -1999.2667 -1999.2667 3628.3736 -2001.3632 2914.791 9971.6932 -1999.2667 0 1185300 -1999.2845 -1999.2845 186.67258 683.10422 -154.92271 31.836223 -1999.2845 0 1185400 -1999.285 -1999.285 2.4212299 3.5129782 1.5864245 2.164287 -1999.285 0 1185500 -1999.285 -1999.285 -3.8568139 -4.1391405 -0.96018151 -6.4711197 -1999.285 0 1185600 -1999.285 -1999.285 -1.3481805 -2.0265821 -0.83192112 -1.1860383 -1999.285 0 1185684 -1999.285 -1999.285 -0.46288631 -0.80312934 -0.16024222 -0.42528736 -1999.285 0 Loop time of 1.67028 on 1 procs for 446 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.26672775 -1999.28499561 -1999.28499561 Force two-norm initial, final = 7.99485 0.000792503 Force max component initial, final = 7.17251 0.00057781 Final line search alpha, max atom move = 1 0.00057781 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1563 | 1.1563 | 1.1563 | 0.0 | 69.23 Neigh | 0.33653 | 0.33653 | 0.33653 | 0.0 | 20.15 Comm | 0.061855 | 0.061855 | 0.061855 | 0.0 | 3.70 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.03 Other | | 0.115 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 130 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185684 -1998.9592 -1998.9592 2251.0235 -1569.5697 1811.009 6511.6312 -1998.9592 0 1185700 -1998.966 -1998.966 267.95471 90.94371 185.95385 526.96658 -1998.966 0 1185800 -1998.9671 -1998.9671 -27.472593 -27.317608 -47.580608 -7.5195617 -1998.9671 0 1185900 -1998.9671 -1998.9671 -0.070387016 1.654749 3.354028 -5.219938 -1998.9671 0 1186000 -1998.9671 -1998.9671 1.7190533 1.157977 2.5219876 1.4771954 -1998.9671 0 1186100 -1998.9671 -1998.9671 -0.16493959 -0.51180865 1.7043581 -1.6873682 -1998.9671 0 1186200 -1998.9671 -1998.9671 0.021542293 0.20784855 0.010848671 -0.15407034 -1998.9671 0 1186300 -1998.9671 -1998.9671 0.031251858 -0.076117252 -0.013641024 0.18351385 -1998.9671 0 1186400 -1998.9671 -1998.9671 -0.025470162 0.13880828 -0.14085591 -0.074362855 -1998.9671 0 1186500 -1998.9671 -1998.9671 -0.0044392083 0.00088383748 -0.001432489 -0.012768973 -1998.9671 0 1186600 -1998.9671 -1998.9671 0.00033459325 0.0046346987 0.0018128826 -0.0054438015 -1998.9671 0 1186700 -1998.9671 -1998.9671 0.0013153856 0.0023138759 0.0013443101 0.00028797073 -1998.9671 0 1186800 -1998.9671 -1998.9671 9.6438023e-06 8.6647199e-06 1.107462e-05 9.1920671e-06 -1998.9671 0 1186900 -1998.9671 -1998.9671 3.0834703e-07 -1.3529863e-07 6.9193275e-07 3.6840697e-07 -1998.9671 0 1186916 -1998.9671 -1998.9671 -2.4774808e-08 3.8047726e-09 -1.0850751e-08 -6.7278445e-08 -1998.9671 0 Loop time of 4.18648 on 1 procs for 1232 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 = -1998.95918301 -1998.96710186 -1998.96710186 Force two-norm initial, final = 5.24214 6.66362e-11 Force max component initial, final = 4.68457 4.84004e-11 Final line search alpha, max atom move = 1 4.84004e-11 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.301 | 3.301 | 3.301 | 0.0 | 78.85 Neigh | 0.33088 | 0.33088 | 0.33088 | 0.0 | 7.90 Comm | 0.15208 | 0.15208 | 0.15208 | 0.0 | 3.63 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.01 Modify | 0.0013754 | 0.0013754 | 0.0013754 | 0.0 | 0.03 Other | | 0.4008 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 138 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186916 -1998.8206 -1998.8206 1112.6965 -514.23197 832.58459 3019.737 -1998.8206 0 1187000 -1998.8223 -1998.8223 -20.565694 -51.395957 38.831494 -49.132618 -1998.8223 0 1187100 -1998.8224 -1998.8224 -15.790074 -12.906721 -6.4432792 -28.020222 -1998.8224 0 1187200 -1998.8224 -1998.8224 12.364884 23.253008 6.7094184 7.1322261 -1998.8224 0 1187300 -1998.8224 -1998.8224 0.98586859 -0.28673476 2.0952397 1.1491008 -1998.8224 0 1187400 -1998.8224 -1998.8224 -0.060092248 -0.10690888 -0.13018577 0.056817907 -1998.8224 0 1187500 -1998.8224 -1998.8224 -0.0059755493 -0.0055440249 -0.0074945928 -0.0048880303 -1998.8224 0 1187600 -1998.8224 -1998.8224 -0.0023581676 0.0032174695 -0.012710377 0.0024184049 -1998.8224 0 1187700 -1998.8224 -1998.8224 -9.7898061e-07 -8.4793186e-06 -6.4291903e-06 1.1971567e-05 -1998.8224 0 1187779 -1998.8224 -1998.8224 -2.1721653e-07 -6.36338e-07 1.1013013e-06 -1.1166129e-06 -1998.8224 0 Loop time of 2.8545 on 1 procs for 863 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 = -1998.82064721 -1998.82235432 -1998.82235432 Force two-norm initial, final = 2.39922 1.23085e-09 Force max component initial, final = 2.1727 8.03398e-10 Final line search alpha, max atom move = 1 8.03398e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3521 | 2.3521 | 2.3521 | 0.0 | 82.40 Neigh | 0.13568 | 0.13568 | 0.13568 | 0.0 | 4.75 Comm | 0.093561 | 0.093561 | 0.093561 | 0.0 | 3.28 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.04 Other | | 0.2719 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 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 : 1187779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187779 -1998.8521 -1998.8521 -89.145885 157.03233 21.773767 -446.24375 -1998.8521 0 1187800 -1998.8521 -1998.8521 40.59968 17.178775 79.274263 25.346001 -1998.8521 0 1187900 -1998.8521 -1998.8521 0.13486017 -0.69665385 0.56214512 0.53908924 -1998.8521 0 1188000 -1998.8521 -1998.8521 2.7676396 4.0545403 3.792531 0.45584744 -1998.8521 0 1188100 -1998.8521 -1998.8521 -0.29094661 -0.52759439 0.1900942 -0.53533965 -1998.8521 0 1188149 -1998.8521 -1998.8521 0.022597901 -0.051614153 0.18454117 -0.065133318 -1998.8521 0 Loop time of 1.36072 on 1 procs for 370 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 = -1998.85207491 -1998.85212472 -1998.85212472 Force two-norm initial, final = 0.364679 0.000268493 Force max component initial, final = 0.32109 0.000132784 Final line search alpha, max atom move = 1 0.000132784 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0148 | 1.0148 | 1.0148 | 0.0 | 74.58 Neigh | 0.15035 | 0.15035 | 0.15035 | 0.0 | 11.05 Comm | 0.050783 | 0.050783 | 0.050783 | 0.0 | 3.73 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.03 Other | | 0.1443 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 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 : 1188149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188149 -1999.0541 -1999.0541 -1528.7877 723.29478 -1157.4409 -4152.2171 -1999.0541 0 1188200 -1999.0572 -1999.0572 -160.01264 -285.57362 94.485407 -288.94972 -1999.0572 0 1188300 -1999.0573 -1999.0573 -21.833916 -33.943997 -44.378066 12.820315 -1999.0573 0 1188400 -1999.0573 -1999.0573 -1.3375001 -4.8599126 4.2748338 -3.4274217 -1999.0573 0 1188500 -1999.0573 -1999.0573 0.45016826 0.37458713 0.85921345 0.11670419 -1999.0573 0 1188600 -1999.0573 -1999.0573 0.02993551 0.1847892 -0.024344239 -0.070638429 -1999.0573 0 1188697 -1999.0573 -1999.0573 -0.00013433506 -0.00053812251 0.00044086697 -0.00030574964 -1999.0573 0 Loop time of 2.02533 on 1 procs for 548 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 = -1999.0541456 -1999.05734558 -1999.05734558 Force two-norm initial, final = 3.29398 5.68068e-07 Force max component initial, final = 2.98767 3.87162e-07 Final line search alpha, max atom move = 1 3.87162e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5528 | 1.5528 | 1.5528 | 0.0 | 76.67 Neigh | 0.23582 | 0.23582 | 0.23582 | 0.0 | 11.64 Comm | 0.083871 | 0.083871 | 0.083871 | 0.0 | 4.14 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.03 Other | | 0.1521 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 128 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188697 -1999.4229 -1999.4229 -2538.356 1680.6881 -2035.795 -7259.9611 -1999.4229 0 1188700 -1999.4248 -1999.4248 717.63838 -6626.347 2974.0165 5805.2457 -1999.4248 0 1188800 -1999.4333 -1999.4333 -2.3701442 165.52768 44.595821 -217.23394 -1999.4333 0 1188900 -1999.4333 -1999.4333 -9.4878062 -26.512003 -16.262304 14.310889 -1999.4333 0 1189000 -1999.4334 -1999.4334 -1.1158203 -1.3439002 -0.91485532 -1.0887055 -1999.4334 0 1189100 -1999.4334 -1999.4334 0.93468945 -1.7561283 2.0240341 2.5361625 -1999.4334 0 1189200 -1999.4334 -1999.4334 0.10916305 -0.43678139 0.49668828 0.26758227 -1999.4334 0 1189205 -1999.4334 -1999.4334 -0.36986351 -0.46544838 -0.16764908 -0.47649306 -1999.4334 0 Loop time of 1.88457 on 1 procs for 508 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 = -1999.42294294 -1999.43335129 -1999.43335129 Force two-norm initial, final = 5.83303 0.000560955 Force max component initial, final = 5.22338 0.000342833 Final line search alpha, max atom move = 1 0.000342833 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3766 | 1.3766 | 1.3766 | 0.0 | 73.05 Neigh | 0.29647 | 0.29647 | 0.29647 | 0.0 | 15.73 Comm | 0.057889 | 0.057889 | 0.057889 | 0.0 | 3.07 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.03 Other | | 0.1528 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62589 ave 62589 max 62589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62589 Ave neighs/atom = 539.56 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 : 1189205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189205 -1999.9472 -1999.9472 -3652.6636 2205.9426 -2954.6775 -10209.256 -1999.9472 0 1189300 -1999.968 -1999.968 -92.213493 73.770667 -330.18577 -20.225373 -1999.968 0 1189400 -1999.9682 -1999.9682 -15.692423 34.244959 -44.914534 -36.407694 -1999.9682 0 1189500 -1999.9682 -1999.9682 2.607174 0.94925621 -6.1822525 13.054518 -1999.9682 0 1189600 -1999.9682 -1999.9682 -0.033831514 -0.46383378 0.086163341 0.27617589 -1999.9682 0 1189700 -1999.9682 -1999.9682 -0.07440184 -0.057390481 -0.14713777 -0.018677267 -1999.9682 0 1189800 -1999.9682 -1999.9682 0.00092298986 -0.000599473 0.0075816617 -0.0042132191 -1999.9682 0 1189900 -1999.9682 -1999.9682 0.0036182055 0.0045030516 0.0014905225 0.0048610424 -1999.9682 0 1189933 -1999.9682 -1999.9682 -1.6148196e-06 -2.9723754e-06 9.6862138e-06 -1.1558297e-05 -1999.9682 0 Loop time of 2.70459 on 1 procs for 728 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 = -1999.94721265 -1999.96816013 -1999.96816013 Force two-norm initial, final = 8.1972 2.58791e-07 Force max component initial, final = 7.34434 5.41408e-08 Final line search alpha, max atom move = 1 5.41408e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0379 | 2.0379 | 2.0379 | 0.0 | 75.35 Neigh | 0.29652 | 0.29652 | 0.29652 | 0.0 | 10.96 Comm | 0.1019 | 0.1019 | 0.1019 | 0.0 | 3.77 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.03 Other | | 0.2672 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 144 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189933 -2000.6057 -2000.6057 -4572.069 2849.224 -3893.3476 -12672.083 -2000.6057 0 1190000 -2000.6375 -2000.6375 168.37926 204.94499 336.76508 -36.572299 -2000.6375 0 1190100 -2000.6383 -2000.6383 84.648961 115.43418 -16.625205 155.1379 -2000.6383 0 1190200 -2000.6383 -2000.6383 -16.957215 -15.443419 -19.024193 -16.404034 -2000.6383 0 1190300 -2000.6383 -2000.6383 -4.2097137 7.9415106 -13.36336 -7.2072919 -2000.6383 0 1190400 -2000.6383 -2000.6383 -0.35437425 -0.1356594 -0.61653668 -0.31092667 -2000.6383 0 1190500 -2000.6383 -2000.6383 -0.61085259 -0.63009095 -0.87944485 -0.32302198 -2000.6383 0 1190600 -2000.6383 -2000.6383 0.81059585 0.5392003 0.52701445 1.3655728 -2000.6383 0 1190700 -2000.6383 -2000.6383 -0.021904115 -0.052920979 -0.021950126 0.009158759 -2000.6383 0 1190800 -2000.6383 -2000.6383 -0.00018526819 -0.00062995884 0.00052241091 -0.00044825663 -2000.6383 0 1190900 -2000.6383 -2000.6383 1.4044928e-07 -5.2898664e-07 1.970002e-05 -1.8749685e-05 -2000.6383 0 1190964 -2000.6383 -2000.6383 -1.9726177e-07 -2.365741e-06 2.2127315e-06 -4.387758e-07 -2000.6383 0 Loop time of 2.40191 on 1 procs for 1031 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 = -2000.60568062 -2000.63833739 -2000.63833739 Force two-norm initial, final = 10.2313 2.63467e-09 Force max component initial, final = 9.11429 1.70099e-09 Final line search alpha, max atom move = 1 1.70099e-09 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8282 | 1.8282 | 1.8282 | 0.0 | 76.12 Neigh | 0.19903 | 0.19903 | 0.19903 | 0.0 | 8.29 Comm | 0.082748 | 0.082748 | 0.082748 | 0.0 | 3.45 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.05 Other | | 0.2904 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62581 ave 62581 max 62581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62581 Ave neighs/atom = 539.491 Neighbor list builds = 144 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190964 -2001.3577 -2001.3577 -5152.1343 3556.1899 -4726.1493 -14286.443 -2001.3577 0 1191000 -2001.3968 -2001.3968 -1639.6706 -915.07366 -1417.3878 -2586.5502 -2001.3968 0 1191100 -2001.3995 -2001.3995 14.64012 -58.147438 86.825578 15.242221 -2001.3995 0 1191200 -2001.3995 -2001.3995 1.0900403 -2.0386321 3.6024941 1.7062588 -2001.3995 0 1191300 -2001.3995 -2001.3995 -3.5764183 -3.0977826 -4.2604853 -3.3709868 -2001.3995 0 1191400 -2001.3995 -2001.3995 -5.0434377 -2.1310499 -5.8860661 -7.113197 -2001.3995 0 1191463 -2001.3995 -2001.3995 -0.0085668275 0.12852409 -0.59339435 0.43916978 -2001.3995 0 Loop time of 1.50069 on 1 procs for 499 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.35767114 -2001.39949613 -2001.39949613 Force two-norm initial, final = 11.6518 0.000629231 Force max component initial, final = 10.2729 0.000426609 Final line search alpha, max atom move = 1 0.000426609 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0665 | 1.0665 | 1.0665 | 0.0 | 71.07 Neigh | 0.26911 | 0.26911 | 0.26911 | 0.0 | 17.93 Comm | 0.04219 | 0.04219 | 0.04219 | 0.0 | 2.81 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.04 Other | | 0.1222 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62581 ave 62581 max 62581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62581 Ave neighs/atom = 539.491 Neighbor list builds = 160 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191463 -2002.1301 -2002.1301 -5063.0541 4422.5979 -5469.6494 -14142.111 -2002.1301 0 1191500 -2002.1703 -2002.1703 -512.84065 -1065.3168 -393.43272 -79.77239 -2002.1703 0 1191600 -2002.1732 -2002.1732 47.244635 42.237873 141.40298 -41.906952 -2002.1732 0 1191700 -2002.1732 -2002.1732 5.2811473 17.821776 28.053075 -30.031409 -2002.1732 0 1191800 -2002.1732 -2002.1732 -1.4954148 -2.5897378 2.1458965 -4.042403 -2002.1732 0 1191900 -2002.1732 -2002.1732 -0.28184288 -0.080319565 0.028022073 -0.79323115 -2002.1732 0 1192000 -2002.1732 -2002.1732 0.19480741 -0.56668891 -0.42169524 1.5728064 -2002.1732 0 1192014 -2002.1732 -2002.1732 0.26670156 0.68904758 1.0693755 -0.95831838 -2002.1732 0 Loop time of 2.2575 on 1 procs for 551 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.1300567 -2002.17318062 -2002.17318062 Force two-norm initial, final = 11.8898 0.00116394 Force max component initial, final = 10.1664 0.000768631 Final line search alpha, max atom move = 1 0.000768631 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5635 | 1.5635 | 1.5635 | 0.0 | 69.26 Neigh | 0.38169 | 0.38169 | 0.38169 | 0.0 | 16.91 Comm | 0.086728 | 0.086728 | 0.086728 | 0.0 | 3.84 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.03 Other | | 0.2247 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62661 ave 62661 max 62661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62661 Ave neighs/atom = 540.181 Neighbor list builds = 149 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 : 1192014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192014 -2002.8019 -2002.8019 -4324.9128 5143.0164 -6029.055 -12088.7 -2002.8019 0 1192100 -2002.8331 -2002.8331 298.40959 690.89277 235.20545 -30.869447 -2002.8331 0 1192200 -2002.8336 -2002.8336 51.48699 234.85771 -171.23023 90.833488 -2002.8336 0 1192300 -2002.8337 -2002.8337 3.7100464 -2.9705919 12.308738 1.7919931 -2002.8337 0 1192400 -2002.8337 -2002.8337 -10.382716 -4.1064506 -16.056719 -10.984979 -2002.8337 0 1192500 -2002.8337 -2002.8337 0.96889077 -0.12292012 1.8944115 1.1351809 -2002.8337 0 1192600 -2002.8337 -2002.8337 -0.16927219 0.0086704897 -0.55645542 0.039968348 -2002.8337 0 1192643 -2002.8337 -2002.8337 0.24560744 0.54867924 0.16822643 0.019916647 -2002.8337 0 Loop time of 2.54077 on 1 procs for 629 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.80189865 -2002.83365881 -2002.83365881 Force two-norm initial, final = 10.8238 0.000421724 Force max component initial, final = 8.68799 0.000394159 Final line search alpha, max atom move = 1 0.000394159 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7935 | 1.7935 | 1.7935 | 0.0 | 70.59 Neigh | 0.39513 | 0.39513 | 0.39513 | 0.0 | 15.55 Comm | 0.1391 | 0.1391 | 0.1391 | 0.0 | 5.47 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.03 Other | | 0.212 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62685 ave 62685 max 62685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62685 Ave neighs/atom = 540.388 Neighbor list builds = 154 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192643 -2003.2006 -2003.2006 -2440.395 5919.3553 -6170.3428 -7070.1975 -2003.2006 0 1192700 -2003.2117 -2003.2117 -165.96641 -37.592653 -399.9478 -60.358776 -2003.2117 0 1192800 -2003.2121 -2003.2121 5.3312749 11.464254 1.1564225 3.3731481 -2003.2121 0 1192900 -2003.2121 -2003.2121 -3.7609703 -4.0781245 -3.0460256 -4.1587608 -2003.2121 0 1193000 -2003.2121 -2003.2121 0.010754762 -0.0025782416 0.0057525971 0.02908993 -2003.2121 0 1193100 -2003.2121 -2003.2121 -0.0031180228 -0.0010460057 -0.0071541922 -0.0011538704 -2003.2121 0 1193113 -2003.2121 -2003.2121 0.00073681637 0.00079897869 0.00063788361 0.0007735868 -2003.2121 0 Loop time of 1.94025 on 1 procs for 470 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 = -2003.20055985 -2003.21205519 -2003.21205519 Force two-norm initial, final = 8.17081 1.21071e-06 Force max component initial, final = 5.08017 5.73889e-07 Final line search alpha, max atom move = 1 5.73889e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3367 | 1.3367 | 1.3367 | 0.0 | 68.89 Neigh | 0.31073 | 0.31073 | 0.31073 | 0.0 | 16.01 Comm | 0.070095 | 0.070095 | 0.070095 | 0.0 | 3.61 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.03 Other | | 0.2219 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 126 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193113 -2003.1371 -2003.1371 566.39118 6296.6538 -5836.9812 1239.5009 -2003.1371 0 1193200 -2003.1383 -2003.1383 -8.8681629 -22.389278 -1.1889648 -3.0262456 -2003.1383 0 1193300 -2003.1383 -2003.1383 -0.63280892 -0.29350724 2.2291605 -3.83408 -2003.1383 0 1193400 -2003.1383 -2003.1383 -0.23148423 -1.0436065 0.2810353 0.06811849 -2003.1383 0 1193500 -2003.1383 -2003.1383 0.0066112773 0.038847934 0.0006644049 -0.019678507 -2003.1383 0 1193600 -2003.1383 -2003.1383 0.00013231802 -0.0010648227 -0.00024540663 0.0017071833 -2003.1383 0 1193700 -2003.1383 -2003.1383 9.6063437e-07 2.7116644e-07 -6.9561555e-07 3.3063522e-06 -2003.1383 0 1193768 -2003.1383 -2003.1383 -7.7862049e-08 -4.4884886e-09 -7.6159607e-08 -1.5293805e-07 -2003.1383 0 Loop time of 2.22383 on 1 procs for 655 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 = -2003.13708793 -2003.1382882 -2003.1382882 Force two-norm initial, final = 6.24038 2.03418e-10 Force max component initial, final = 4.52383 1.09878e-10 Final line search alpha, max atom move = 1 1.09878e-10 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7669 | 1.7669 | 1.7669 | 0.0 | 79.45 Neigh | 0.098619 | 0.098619 | 0.098619 | 0.0 | 4.43 Comm | 0.075013 | 0.075013 | 0.075013 | 0.0 | 3.37 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.04 Other | | 0.2823 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 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 : 1193768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193768 -2002.495 -2002.495 4514.4236 6220.4206 -4891.4989 12214.349 -2002.495 0 1193800 -2002.5217 -2002.5217 827.86936 1423.5912 1265.1824 -205.16556 -2002.5217 0 1193900 -2002.5237 -2002.5237 -22.344882 -29.144719 -28.37228 -9.5176481 -2002.5237 0 1194000 -2002.5237 -2002.5237 10.840365 15.441056 19.10715 -2.0271109 -2002.5237 0 1194100 -2002.5237 -2002.5237 11.374227 10.708648 14.790267 8.6237668 -2002.5237 0 1194200 -2002.5237 -2002.5237 -1.2670006 -0.1035865 -3.6505577 -0.046857443 -2002.5237 0 1194300 -2002.5237 -2002.5237 -0.24321474 -0.70669798 -0.11687446 0.093928236 -2002.5237 0 1194400 -2002.5237 -2002.5237 -0.040956905 -0.0053064486 -0.12591532 0.0083510556 -2002.5237 0 1194500 -2002.5237 -2002.5237 -0.035222149 -0.035881702 -0.030152221 -0.039632524 -2002.5237 0 1194529 -2002.5237 -2002.5237 4.0987502e-05 0.00060706378 0.00043627536 -0.00092037663 -2002.5237 0 Loop time of 2.22133 on 1 procs for 761 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 = -2002.49499222 -2002.52374365 -2002.52374365 Force two-norm initial, final = 10.8921 3.18558e-06 Force max component initial, final = 8.77562 7.38773e-07 Final line search alpha, max atom move = 1 7.38773e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6724 | 1.6724 | 1.6724 | 0.0 | 75.29 Neigh | 0.26175 | 0.26175 | 0.26175 | 0.0 | 11.78 Comm | 0.10315 | 0.10315 | 0.10315 | 0.0 | 4.64 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.04 Other | | 0.183 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 162 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194529 -2001.3254 -2001.3254 8199.1538 5378.2402 -3627.5353 22846.756 -2001.3254 0 1194600 -2001.418 -2001.418 -132.70299 -203.74511 -212.3701 18.006233 -2001.418 0 1194700 -2001.4201 -2001.4201 75.376848 90.958133 34.695788 100.47662 -2001.4201 0 1194800 -2001.4202 -2001.4202 -5.9824936 -0.71244858 -7.414165 -9.8208671 -2001.4202 0 1194900 -2001.4202 -2001.4202 -2.3358624 -3.0461036 -0.86937191 -3.0921116 -2001.4202 0 1195000 -2001.4202 -2001.4202 2.9775466 2.7320391 -2.141894 8.3424947 -2001.4202 0 1195100 -2001.4202 -2001.4202 -0.47516988 -0.52811387 -0.17593216 -0.72146359 -2001.4202 0 1195200 -2001.4202 -2001.4202 -0.027437128 -0.057219644 -0.032923581 0.0078318412 -2001.4202 0 1195300 -2001.4202 -2001.4202 -8.4101889e-05 -0.001088935 0.0017433019 -0.00090667265 -2001.4202 0 1195336 -2001.4202 -2001.4202 3.6256139e-05 -8.6815495e-05 0.00021201648 -1.6432573e-05 -2001.4202 0 Loop time of 2.37829 on 1 procs for 807 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 = -2001.32536761 -2001.42015271 -2001.42015271 Force two-norm initial, final = 18.0148 9.9468e-07 Force max component initial, final = 16.418 1.84128e-07 Final line search alpha, max atom move = 1 1.84128e-07 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8445 | 1.8445 | 1.8445 | 0.0 | 77.56 Neigh | 0.18903 | 0.18903 | 0.18903 | 0.0 | 7.95 Comm | 0.13491 | 0.13491 | 0.13491 | 0.0 | 5.67 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.04 Other | | 0.2087 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 173 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 : 1195336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195336 -1999.8246 -1999.8246 11041.843 4132.1019 -2296.0179 31289.446 -1999.8246 0 1195400 -1999.99 -1999.99 -321.03678 -689.28571 -393.07884 119.25423 -1999.99 0 1195500 -1999.9919 -1999.9919 -25.784159 -14.396059 -79.066312 16.109893 -1999.9919 0 1195600 -1999.9919 -1999.9919 23.669658 21.222739 28.61912 21.167114 -1999.9919 0 1195700 -1999.9919 -1999.9919 -5.659286 -11.228758 0.5143613 -6.2634613 -1999.9919 0 1195800 -1999.9919 -1999.9919 -0.38087005 -0.36822704 -0.37148701 -0.40289609 -1999.9919 0 1195900 -1999.9919 -1999.9919 0.0036420708 0.022951217 0.016467929 -0.028492934 -1999.9919 0 1195957 -1999.9919 -1999.9919 0.017185921 0.01024643 0.11942277 -0.07811144 -1999.9919 0 Loop time of 1.76282 on 1 procs for 621 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 = -1999.82459058 -1999.99194596 -1999.99194596 Force two-norm initial, final = 24.0443 0.00010328 Force max component initial, final = 22.4932 8.58961e-05 Final line search alpha, max atom move = 1 8.58961e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.186 | 1.186 | 1.186 | 0.0 | 67.28 Neigh | 0.33524 | 0.33524 | 0.33524 | 0.0 | 19.02 Comm | 0.089849 | 0.089849 | 0.089849 | 0.0 | 5.10 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.04 Other | | 0.1508 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 212 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195957 -1998.2187 -1998.2187 12273.012 2406.0733 -1289.7307 35702.693 -1998.2187 0 1196000 -1998.4177 -1998.4177 -1634.0578 -975.1944 -3937.989 11.010146 -1998.4177 0 1196100 -1998.4271 -1998.4271 -47.546321 -108.18062 312.73727 -347.19561 -1998.4271 0 1196200 -1998.4274 -1998.4274 -6.289121 47.221197 -30.749651 -35.338909 -1998.4274 0 1196300 -1998.4274 -1998.4274 -1.0150236 -13.126936 45.1377 -35.055834 -1998.4274 0 1196400 -1998.4274 -1998.4274 0.42745928 2.7286486 -0.4632705 -0.98300025 -1998.4274 0 1196500 -1998.4274 -1998.4274 4.5992616 7.3153831 3.3378683 3.1445335 -1998.4274 0 1196600 -1998.4274 -1998.4274 -0.40080354 -0.83347738 -0.51470636 0.14577311 -1998.4274 0 1196700 -1998.4274 -1998.4274 -0.54397659 -0.00054216865 -0.56957817 -1.0618094 -1998.4274 0 1196784 -1998.4274 -1998.4274 -0.0020221818 0.000223643 -0.0019906889 -0.0042994996 -1998.4274 0 Loop time of 2.90522 on 1 procs for 827 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.21868195 -1998.42743796 -1998.42743796 Force two-norm initial, final = 27.2089 5.14015e-06 Force max component initial, final = 25.6787 3.09207e-06 Final line search alpha, max atom move = 1 3.09207e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0346 | 2.0346 | 2.0346 | 0.0 | 70.03 Neigh | 0.46821 | 0.46821 | 0.46821 | 0.0 | 16.12 Comm | 0.14557 | 0.14557 | 0.14557 | 0.0 | 5.01 Output | 0.0097771 | 0.0097771 | 0.0097771 | 0.0 | 0.34 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.03 Other | | 0.2461 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 274 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196784 -1996.6594 -1996.6594 12328.208 851.60886 -564.14681 36697.161 -1996.6594 0 1196800 -1996.8431 -1996.8431 -1235.8524 -935.58619 -722.25722 -2049.7138 -1996.8431 0 1196900 -1996.8733 -1996.8733 -444.17084 -817.87596 399.94008 -914.57663 -1996.8733 0 1197000 -1996.8738 -1996.8738 -6.7160594 -41.85258 -0.073435361 21.777837 -1996.8738 0 1197100 -1996.8738 -1996.8738 -34.781324 -36.376447 -31.791799 -36.175725 -1996.8738 0 1197200 -1996.8738 -1996.8738 -2.6917119 -4.7715217 -8.1238622 4.8202481 -1996.8738 0 1197300 -1996.8738 -1996.8738 4.419624 9.6216303 9.2247155 -5.5874738 -1996.8738 0 1197400 -1996.8738 -1996.8738 -0.07782679 -0.49988805 0.14887505 0.11753263 -1996.8738 0 1197496 -1996.8738 -1996.8738 -0.014958934 -0.04918562 0.0086725966 -0.0043637786 -1996.8738 0 Loop time of 2.49001 on 1 procs for 712 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 = -1996.65939598 -1996.87384223 -1996.87384223 Force two-norm initial, final = 27.8729 4.05549e-05 Force max component initial, final = 26.4089 3.54216e-05 Final line search alpha, max atom move = 1 3.54216e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5558 | 1.5558 | 1.5558 | 0.0 | 62.48 Neigh | 0.53524 | 0.53524 | 0.53524 | 0.0 | 21.50 Comm | 0.14502 | 0.14502 | 0.14502 | 0.0 | 5.82 Output | 0.010498 | 0.010498 | 0.010498 | 0.0 | 0.42 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.03 Other | | 0.2426 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 248 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197496 -1995.2303 -1995.2303 11653.286 -254.10594 -146.04012 35360.005 -1995.2303 0 1197500 -1995.3122 -1995.3122 -33973.94 -48776.084 -50951.023 -2194.7119 -1995.3122 0 1197600 -1995.4244 -1995.4244 -164.91268 -182.26152 -211.74805 -100.72846 -1995.4244 0 1197700 -1995.425 -1995.425 -22.996675 -7.1021588 -41.707401 -20.180466 -1995.425 0 1197800 -1995.4251 -1995.4251 27.999893 22.922023 45.917908 15.159747 -1995.4251 0 1197900 -1995.4251 -1995.4251 -13.581659 -20.990375 -10.334606 -9.4199971 -1995.4251 0 1198000 -1995.4251 -1995.4251 0.018275168 0.17898028 -0.14776937 0.023614598 -1995.4251 0 1198100 -1995.4251 -1995.4251 -0.41372819 -0.59556598 -0.59439767 -0.051220906 -1995.4251 0 1198200 -1995.4251 -1995.4251 0.00084413699 -0.0014058841 -0.0093871865 0.013325482 -1995.4251 0 1198300 -1995.4251 -1995.4251 5.1336057e-06 -7.8272859e-05 -1.4649159e-05 0.00010832284 -1995.4251 0 1198337 -1995.4251 -1995.4251 -2.254679e-05 -4.4347713e-05 8.57771e-06 -3.1870367e-05 -1995.4251 0 Loop time of 2.67167 on 1 procs for 841 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 = -1995.23026316 -1995.42506741 -1995.42506741 Force two-norm initial, final = 26.809 4.17636e-08 Force max component initial, final = 25.4619 3.19561e-08 Final line search alpha, max atom move = 1 3.19561e-08 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9292 | 1.9292 | 1.9292 | 0.0 | 72.21 Neigh | 0.39002 | 0.39002 | 0.39002 | 0.0 | 14.60 Comm | 0.11305 | 0.11305 | 0.11305 | 0.0 | 4.23 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.04 Other | | 0.2382 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 213 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198337 -1993.9642 -1993.9642 10472.719 -880.60673 51.050251 32247.715 -1993.9642 0 1198400 -1994.1228 -1994.1228 -564.48607 2559.8065 -3069.0928 -1184.1719 -1994.1228 0 1198500 -1994.1261 -1994.1261 -186.85407 66.192068 -449.19969 -177.55457 -1994.1261 0 1198600 -1994.1265 -1994.1265 -13.432585 -18.71915 1.7698194 -23.348425 -1994.1265 0 1198700 -1994.1265 -1994.1265 -3.2373749 -7.5009465 -2.0924413 -0.11873706 -1994.1265 0 1198800 -1994.1265 -1994.1265 -6.4025846 1.4618151 -13.473234 -7.1963346 -1994.1265 0 1198900 -1994.1265 -1994.1265 0.93939321 0.8545112 0.7204385 1.2432299 -1994.1265 0 1198990 -1994.1265 -1994.1265 -0.003892094 0.024726689 0.0026153197 -0.03901829 -1994.1265 0 Loop time of 1.56575 on 1 procs for 653 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.96417964 -1994.12647022 -1994.12647022 Force two-norm initial, final = 24.4419 3.52763e-05 Force max component initial, final = 23.2345 2.81119e-05 Final line search alpha, max atom move = 1 2.81119e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0298 | 1.0298 | 1.0298 | 0.0 | 65.77 Neigh | 0.29866 | 0.29866 | 0.29866 | 0.0 | 19.07 Comm | 0.069792 | 0.069792 | 0.069792 | 0.0 | 4.46 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.024648 | 0.024648 | 0.024648 | 0.0 | 1.57 Other | | 0.1427 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 219 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198990 -1994.3729 -1994.3729 -1846.4522 -437.44829 524.6335 -5626.5419 -1994.3729 0 1199000 -1994.3773 -1994.3773 -2607.458 -2648.2191 -4313.3148 -860.84014 -1994.3773 0 1199100 -1994.3787 -1994.3787 121.83608 67.717519 169.45792 128.3328 -1994.3787 0 1199200 -1994.3787 -1994.3787 -1.2897459 -0.39222813 -1.7953345 -1.681675 -1994.3787 0 1199300 -1994.3787 -1994.3787 -2.0164864 -3.1343064 4.1331246 -7.0482773 -1994.3787 0 1199400 -1994.3787 -1994.3787 0.0036887692 0.0010820165 0.0033267004 0.0066575908 -1994.3787 0 1199500 -1994.3787 -1994.3787 3.0501722e-06 2.7434077e-05 -5.4679018e-05 3.6395458e-05 -1994.3787 0 1199600 -1994.3787 -1994.3787 9.4260135e-08 8.0605071e-07 -1.0894156e-06 5.6614527e-07 -1994.3787 0 1199700 -1994.3787 -1994.3787 -5.7229735e-08 -7.2666086e-08 -7.1042706e-08 -2.7980414e-08 -1994.3787 0 1199756 -1994.3787 -1994.3787 -3.9188329e-08 -3.1020333e-08 4.4864163e-08 -1.3140882e-07 -1994.3787 0 Loop time of 1.33379 on 1 procs for 766 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 = -1994.37292385 -1994.37871622 -1994.37871622 Force two-norm initial, final = 4.28704 1.16162e-10 Force max component initial, final = 4.05618 9.47331e-11 Final line search alpha, max atom move = 1 9.47331e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99433 | 0.99433 | 0.99433 | 0.0 | 74.55 Neigh | 0.12411 | 0.12411 | 0.12411 | 0.0 | 9.30 Comm | 0.048626 | 0.048626 | 0.048626 | 0.0 | 3.65 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.07 Other | | 0.1656 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199756 -1993.1243 -1993.1243 9221.0696 -1141.0644 356.15904 28448.114 -1993.1243 0 1199800 -1993.2447 -1993.2447 1747.6176 2576.2942 1741.2661 925.29241 -1993.2447 0 1199900 -1993.2503 -1993.2503 -139.28885 -105.29058 -238.82675 -73.749206 -1993.2503 0 1200000 -1993.2505 -1993.2505 -75.95776 38.45964 -190.72532 -75.607602 -1993.2505 0 1200100 -1993.2505 -1993.2505 3.6188535 3.0065341 9.3868437 -1.5368172 -1993.2505 0 1200200 -1993.2505 -1993.2505 1.4436369 2.9208316 5.4214505 -4.0113715 -1993.2505 0 1200300 -1993.2505 -1993.2505 -0.61048557 -1.4489472 -0.65951545 0.27700598 -1993.2505 0 1200400 -1993.2505 -1993.2505 -0.6246692 -0.6602168 -0.076985993 -1.1368048 -1993.2505 0 1200500 -1993.2505 -1993.2505 0.040857901 -0.065195063 0.20435008 -0.016581317 -1993.2505 0 1200600 -1993.2505 -1993.2505 0.00042151086 0.00099536956 0.00058682891 -0.00031766589 -1993.2505 0 1200700 -1993.2505 -1993.2505 5.6578626e-05 4.5465836e-05 8.4227626e-05 4.0042417e-05 -1993.2505 0 1200715 -1993.2505 -1993.2505 -2.3228138e-06 -4.0841623e-05 3.0476627e-05 3.3965552e-06 -1993.2505 0 Loop time of 1.74547 on 1 procs for 959 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 = -1993.1243394 -1993.25050763 -1993.25050763 Force two-norm initial, final = 21.5506 3.70468e-08 Force max component initial, final = 20.506 2.94562e-08 Final line search alpha, max atom move = 1 2.94562e-08 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3375 | 1.3375 | 1.3375 | 0.0 | 76.62 Neigh | 0.16576 | 0.16576 | 0.16576 | 0.0 | 9.50 Comm | 0.081318 | 0.081318 | 0.081318 | 0.0 | 4.66 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.06 Other | | 0.1596 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 147 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200715 -1992.1987 -1992.1987 7692.0819 -1577.7581 345.61268 24308.391 -1992.1987 0 1200800 -1992.2912 -1992.2912 -1155.909 -1282.2579 -1013.9175 -1171.5515 -1992.2912 0 1200900 -1992.292 -1992.292 -7.250142 -5.6305096 -2.24187 -13.878046 -1992.292 0 1201000 -1992.292 -1992.292 2.8477785 4.8942518 1.546171 2.1029126 -1992.292 0 1201100 -1992.292 -1992.292 2.2527606 7.0973258 -3.5208598 3.1818157 -1992.292 0 1201200 -1992.292 -1992.292 0.20796197 1.2042301 -1.0737941 0.49344984 -1992.292 0 1201300 -1992.292 -1992.292 -0.21916237 2.6148016 -0.68221161 -2.5900771 -1992.292 0 1201400 -1992.292 -1992.292 -0.43338268 -0.56040365 0.067510476 -0.80725488 -1992.292 0 1201500 -1992.292 -1992.292 -0.0027056704 0.10062077 -0.00042230966 -0.10831547 -1992.292 0 1201600 -1992.292 -1992.292 0.022534635 0.02876475 0.05353861 -0.014699454 -1992.292 0 1201700 -1992.292 -1992.292 -0.0040517604 -0.001261302 -0.003359914 -0.0075340652 -1992.292 0 1201800 -1992.292 -1992.292 -0.025764731 -0.031656088 -0.023152598 -0.022485505 -1992.292 0 1201900 -1992.292 -1992.292 -2.140527e-08 -1.9970319e-07 2.346296e-07 -9.9142215e-08 -1992.292 0 1201942 -1992.292 -1992.292 -3.0717626e-08 2.7943157e-08 -7.3588148e-08 -4.6507888e-08 -1992.292 0 Loop time of 2.10674 on 1 procs for 1227 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 = -1992.19869994 -1992.2920237 -1992.2920237 Force two-norm initial, final = 18.4325 9.7639e-11 Force max component initial, final = 17.5308 5.30911e-11 Final line search alpha, max atom move = 1 5.30911e-11 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6199 | 1.6199 | 1.6199 | 0.0 | 76.89 Neigh | 0.20452 | 0.20452 | 0.20452 | 0.0 | 9.71 Comm | 0.087588 | 0.087588 | 0.087588 | 0.0 | 4.16 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.06 Other | | 0.1932 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 168 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201942 -1991.4355 -1991.4355 6420.5668 -1427.8449 371.83822 20317.707 -1991.4355 0 1202000 -1991.499 -1991.499 173.14824 -370.81299 351.47502 538.78268 -1991.499 0 1202100 -1991.501 -1991.501 0.23251213 -43.138211 4.8288046 39.006943 -1991.501 0 1202200 -1991.501 -1991.501 7.0746043 13.614711 7.1755007 0.433601 -1991.501 0 1202300 -1991.501 -1991.501 -0.65471624 -0.77765219 -1.8289747 0.64247817 -1991.501 0 1202400 -1991.501 -1991.501 -0.040240036 0.91734939 0.04474993 -1.0828194 -1991.501 0 1202500 -1991.501 -1991.501 0.24240792 0.31989189 -0.36606701 0.77339887 -1991.501 0 1202592 -1991.501 -1991.501 0.051823977 -0.20735543 -0.11236567 0.47519302 -1991.501 0 Loop time of 2.10544 on 1 procs for 650 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.43551444 -1991.50098277 -1991.50098277 Force two-norm initial, final = 15.3989 0.000440605 Force max component initial, final = 14.6592 0.000342852 Final line search alpha, max atom move = 1 0.000342852 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3662 | 1.3662 | 1.3662 | 0.0 | 64.89 Neigh | 0.3446 | 0.3446 | 0.3446 | 0.0 | 16.37 Comm | 0.12618 | 0.12618 | 0.12618 | 0.0 | 5.99 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.04 Other | | 0.2675 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 170 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202592 -1990.8278 -1990.8278 4971.1933 -1386.6941 209.16891 16091.105 -1990.8278 0 1202600 -1990.8566 -1990.8566 -4329.2397 -4425.4077 -9054.9656 492.65432 -1990.8566 0 1202700 -1990.8698 -1990.8698 -70.266429 -175.85036 43.922679 -78.8716 -1990.8698 0 1202800 -1990.87 -1990.87 10.521801 26.963089 43.546827 -38.944513 -1990.87 0 1202900 -1990.87 -1990.87 6.5516721 15.775604 1.0212179 2.8581948 -1990.87 0 1203000 -1990.87 -1990.87 -0.34868579 -0.16741176 -0.49938438 -0.37926122 -1990.87 0 1203100 -1990.87 -1990.87 -0.01011477 -0.044367033 -0.059166071 0.073188793 -1990.87 0 1203200 -1990.87 -1990.87 -0.029792568 -0.052173687 -0.042563752 0.005359735 -1990.87 0 1203300 -1990.87 -1990.87 5.7908725e-06 3.511495e-06 -0.00050116174 0.00051502286 -1990.87 0 1203400 -1990.87 -1990.87 -1.4966565e-08 6.0446794e-09 -2.3237385e-08 -2.7706988e-08 -1990.87 0 1203426 -1990.87 -1990.87 1.1805804e-08 5.3585617e-08 -1.0398498e-07 8.5816776e-08 -1990.87 0 Loop time of 1.78077 on 1 procs for 834 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 = -1990.82782416 -1990.86998868 -1990.86998868 Force two-norm initial, final = 12.2117 1.1769e-10 Force max component initial, final = 11.6141 7.50738e-11 Final line search alpha, max atom move = 1 7.50738e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3038 | 1.3038 | 1.3038 | 0.0 | 73.22 Neigh | 0.24742 | 0.24742 | 0.24742 | 0.0 | 13.89 Comm | 0.062092 | 0.062092 | 0.062092 | 0.0 | 3.49 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.06 Other | | 0.1662 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62490 ave 62490 max 62490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62490 Ave neighs/atom = 538.707 Neighbor list builds = 172 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 : 1203426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203426 -1990.369 -1990.369 3668.9985 -1221.6935 142.96317 12085.726 -1990.369 0 1203500 -1990.3928 -1990.3928 -59.982417 -82.117003 -27.969369 -69.860879 -1990.3928 0 1203600 -1990.3932 -1990.3932 2.3741498 -1.3779712 10.525775 -2.0253548 -1990.3932 0 1203700 -1990.3932 -1990.3932 2.6297067 -1.0722359 5.0400197 3.9213364 -1990.3932 0 1203800 -1990.3932 -1990.3932 0.19637186 2.2385782 1.7995476 -3.4490102 -1990.3932 0 1203900 -1990.3932 -1990.3932 0.055137211 -0.077901577 -0.030546463 0.27385967 -1990.3932 0 1204000 -1990.3932 -1990.3932 0.054172422 -0.0068015954 -0.036273145 0.20559201 -1990.3932 0 1204100 -1990.3932 -1990.3932 0.1435402 0.12174365 0.21224701 0.096629945 -1990.3932 0 1204200 -1990.3932 -1990.3932 0.0085956284 0.009427964 0.012002528 0.0043563938 -1990.3932 0 1204300 -1990.3932 -1990.3932 0.00015326859 -0.0004706656 1.1602691e-06 0.0009293111 -1990.3932 0 1204400 -1990.3932 -1990.3932 1.673239e-05 2.5246339e-05 1.3046238e-05 1.1904593e-05 -1990.3932 0 1204500 -1990.3932 -1990.3932 1.6045602e-07 1.1870018e-07 -4.4916363e-07 8.1183151e-07 -1990.3932 0 1204525 -1990.3932 -1990.3932 3.0960654e-07 7.4772414e-08 5.2006966e-07 3.3397756e-07 -1990.3932 0 Loop time of 2.544 on 1 procs for 1099 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 = -1990.36897637 -1990.39322187 -1990.39322187 Force two-norm initial, final = 9.185 4.6477e-10 Force max component initial, final = 8.72576 3.75562e-10 Final line search alpha, max atom move = 1 3.75562e-10 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8921 | 1.8921 | 1.8921 | 0.0 | 74.37 Neigh | 0.26846 | 0.26846 | 0.26846 | 0.0 | 10.55 Comm | 0.12684 | 0.12684 | 0.12684 | 0.0 | 4.99 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0012982 | 0.0012982 | 0.0012982 | 0.0 | 0.05 Other | | 0.255 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62482 ave 62482 max 62482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62482 Ave neighs/atom = 538.638 Neighbor list builds = 192 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204525 -1990.052 -1990.052 2587.1133 -823.35998 154.61238 8430.0874 -1990.052 0 1204600 -1990.0635 -1990.0635 -82.417405 -175.89339 -140.78998 69.431162 -1990.0635 0 1204700 -1990.0638 -1990.0638 7.4570571 -27.047177 16.276226 33.142122 -1990.0638 0 1204800 -1990.0638 -1990.0638 -1.5802588 -17.485343 5.154908 7.5896588 -1990.0638 0 1204900 -1990.0638 -1990.0638 0.84647295 0.72394373 1.2238182 0.59165686 -1990.0638 0 1205000 -1990.0638 -1990.0638 -0.058686089 -0.071558354 -0.12754232 0.023042405 -1990.0638 0 1205100 -1990.0638 -1990.0638 -0.0088908544 0.014772114 0.0012234837 -0.042668161 -1990.0638 0 1205200 -1990.0638 -1990.0638 -0.0096255284 -0.073717834 -0.062798285 0.10763953 -1990.0638 0 1205300 -1990.0638 -1990.0638 -0.0095444008 -0.037441811 0.023784555 -0.014975946 -1990.0638 0 1205400 -1990.0638 -1990.0638 -0.00011172168 -4.6371491e-05 0.00014068727 -0.00042948082 -1990.0638 0 1205500 -1990.0638 -1990.0638 -3.7521553e-07 -4.1252284e-07 -5.4382805e-07 -1.692957e-07 -1990.0638 0 1205567 -1990.0638 -1990.0638 -2.3408516e-08 -8.5990261e-08 -2.8359224e-08 4.4123938e-08 -1990.0638 0 Loop time of 2.24915 on 1 procs for 1042 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 = -1990.05197538 -1990.06377012 -1990.06377012 Force two-norm initial, final = 6.39756 1.03692e-10 Force max component initial, final = 6.08783 6.21093e-11 Final line search alpha, max atom move = 1 6.21093e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7578 | 1.7578 | 1.7578 | 0.0 | 78.16 Neigh | 0.19015 | 0.19015 | 0.19015 | 0.0 | 8.45 Comm | 0.071301 | 0.071301 | 0.071301 | 0.0 | 3.17 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.05 Other | | 0.2284 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62482 ave 62482 max 62482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62482 Ave neighs/atom = 538.638 Neighbor list builds = 130 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205567 -1989.8725 -1989.8725 1512.6655 -366.68298 142.82442 4761.8551 -1989.8725 0 1205600 -1989.8761 -1989.8761 -315.47262 -513.51355 -428.17286 -4.7314347 -1989.8761 0 1205700 -1989.8763 -1989.8763 20.486591 9.9899258 15.238273 36.231575 -1989.8763 0 1205800 -1989.8764 -1989.8764 0.2991835 -1.8459984 0.089916373 2.6536325 -1989.8764 0 1205900 -1989.8764 -1989.8764 3.5101524 7.1176172 4.5757657 -1.1629257 -1989.8764 0 1206000 -1989.8764 -1989.8764 0.10267939 0.11517682 -0.037142087 0.23000343 -1989.8764 0 1206100 -1989.8764 -1989.8764 0.020317733 0.012493795 0.025598929 0.022860474 -1989.8764 0 1206200 -1989.8764 -1989.8764 0.013659776 0.013270482 0.013989298 0.013719547 -1989.8764 0 1206300 -1989.8764 -1989.8764 0.013941613 0.011530219 0.017030148 0.013264471 -1989.8764 0 1206400 -1989.8764 -1989.8764 5.2391043e-06 5.3307315e-06 6.6940403e-06 3.692541e-06 -1989.8764 0 1206500 -1989.8764 -1989.8764 2.9808906e-08 -3.5247002e-09 4.640274e-08 4.6548677e-08 -1989.8764 0 1206592 -1989.8764 -1989.8764 -1.8991865e-08 -3.2559462e-09 -4.4370922e-09 -4.9282556e-08 -1989.8764 0 Loop time of 2.18422 on 1 procs for 1025 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 = -1989.87253328 -1989.87636234 -1989.87636234 Force two-norm initial, final = 3.60803 4.61936e-11 Force max component initial, final = 3.43936 3.55957e-11 Final line search alpha, max atom move = 1 3.55957e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7408 | 1.7408 | 1.7408 | 0.0 | 79.70 Neigh | 0.10879 | 0.10879 | 0.10879 | 0.0 | 4.98 Comm | 0.08717 | 0.08717 | 0.08717 | 0.0 | 3.99 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.05 Other | | 0.2461 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62482 ave 62482 max 62482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62482 Ave neighs/atom = 538.638 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 : 1206592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206592 -1989.8295 -1989.8295 386.73559 -67.884358 17.935799 1210.1553 -1989.8295 0 1206600 -1989.8296 -1989.8296 -385.45828 -452.35527 -664.14781 -39.871769 -1989.8296 0 1206700 -1989.8297 -1989.8297 -12.905971 -3.9518321 -19.328076 -15.438004 -1989.8297 0 1206800 -1989.8297 -1989.8297 -0.14409095 2.1180091 0.58295756 -3.1332395 -1989.8297 0 1206900 -1989.8297 -1989.8297 -2.3279615 -2.8358097 -0.30689715 -3.8411775 -1989.8297 0 1206934 -1989.8297 -1989.8297 -0.21206226 -0.62514997 0.50458958 -0.51562639 -1989.8297 0 Loop time of 1.30689 on 1 procs for 342 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 = -1989.82948024 -1989.8297263 -1989.8297263 Force two-norm initial, final = 0.914083 0.000825215 Force max component initial, final = 0.874149 0.000451585 Final line search alpha, max atom move = 1 0.000451585 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0113 | 1.0113 | 1.0113 | 0.0 | 77.38 Neigh | 0.12205 | 0.12205 | 0.12205 | 0.0 | 9.34 Comm | 0.053095 | 0.053095 | 0.053095 | 0.0 | 4.06 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.03 Other | | 0.1199 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62442 ave 62442 max 62442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62442 Ave neighs/atom = 538.293 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 : 1206934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206934 -1989.9219 -1989.9219 -706.27529 180.20573 -15.546076 -2283.4855 -1989.9219 0 1207000 -1989.9228 -1989.9228 -32.026704 -13.442377 -52.607478 -30.030258 -1989.9228 0 1207100 -1989.9228 -1989.9228 2.4502688 28.311658 -10.746117 -10.214734 -1989.9228 0 1207200 -1989.9228 -1989.9228 1.6881226 2.5482233 0.68885937 1.827285 -1989.9228 0 1207300 -1989.9228 -1989.9228 -0.066924184 -0.027285034 -0.10566105 -0.067826471 -1989.9228 0 1207400 -1989.9228 -1989.9228 -0.023646318 -0.082053037 -0.11726108 0.12837516 -1989.9228 0 1207500 -1989.9228 -1989.9228 0.00085664848 0.010611538 -0.01018677 0.0021451773 -1989.9228 0 1207600 -1989.9228 -1989.9228 4.4350248e-06 1.0058783e-05 2.807598e-07 2.9655312e-06 -1989.9228 0 1207700 -1989.9228 -1989.9228 3.0044667e-07 5.5463995e-07 -2.7140956e-07 6.1810962e-07 -1989.9228 0 1207800 -1989.9228 -1989.9228 1.3611785e-07 3.0583572e-08 9.3421827e-08 2.8434814e-07 -1989.9228 0 1207843 -1989.9228 -1989.9228 2.5529778e-08 2.9275056e-08 2.1674086e-08 2.5640192e-08 -1989.9228 0 Loop time of 2.06393 on 1 procs for 909 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 = -1989.92189263 -1989.92280081 -1989.92280081 Force two-norm initial, final = 1.72925 4.38737e-11 Force max component initial, final = 1.6495 2.11462e-11 Final line search alpha, max atom move = 1 2.11462e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6491 | 1.6491 | 1.6491 | 0.0 | 79.90 Neigh | 0.14162 | 0.14162 | 0.14162 | 0.0 | 6.86 Comm | 0.084065 | 0.084065 | 0.084065 | 0.0 | 4.07 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.05 Other | | 0.188 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62453 ave 62453 max 62453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62453 Ave neighs/atom = 538.388 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207843 -1990.15 -1990.15 -1751.4595 556.09261 -150.46631 -5660.0049 -1990.15 0 1207900 -1990.1555 -1990.1555 -106.38591 -115.0821 -197.88545 -6.1901896 -1990.1555 0 1208000 -1990.1557 -1990.1557 -0.93851502 4.1754118 -3.5494177 -3.4415391 -1990.1557 0 1208100 -1990.1557 -1990.1557 -7.6025974 2.7380633 -16.139426 -9.4064291 -1990.1557 0 1208200 -1990.1557 -1990.1557 0.68520627 -1.2958092 5.5065924 -2.1551644 -1990.1557 0 1208300 -1990.1557 -1990.1557 -0.026575735 0.0055551679 0.62131088 -0.70659325 -1990.1557 0 1208400 -1990.1557 -1990.1557 -0.23743235 -0.27871357 -0.030761459 -0.40282201 -1990.1557 0 1208485 -1990.1557 -1990.1557 0.020548716 0.10260987 0.074146496 -0.11511022 -1990.1557 0 Loop time of 1.69123 on 1 procs for 642 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 = -1990.1499608 -1990.15566665 -1990.15566665 Force two-norm initial, final = 4.2951 0.000127818 Force max component initial, final = 4.08838 8.31472e-05 Final line search alpha, max atom move = 1 8.31472e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2458 | 1.2458 | 1.2458 | 0.0 | 73.66 Neigh | 0.20666 | 0.20666 | 0.20666 | 0.0 | 12.22 Comm | 0.075269 | 0.075269 | 0.075269 | 0.0 | 4.45 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.04 Other | | 0.1626 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208485 -1990.5173 -1990.5173 -2762.9743 776.58372 -121.28505 -8944.2216 -1990.5173 0 1208500 -1990.5295 -1990.5295 -1520.2169 -996.02309 -3281.0546 -283.57311 -1990.5295 0 1208600 -1990.5318 -1990.5318 -50.36562 -120.55233 -96.403577 65.859045 -1990.5318 0 1208700 -1990.5319 -1990.5319 -6.9685116 -2.4786308 -7.4278291 -10.999075 -1990.5319 0 1208800 -1990.5319 -1990.5319 21.646576 38.100222 -3.0180586 29.857565 -1990.5319 0 1208900 -1990.5319 -1990.5319 -1.8497541 -0.47254771 -1.3561195 -3.720595 -1990.5319 0 1209000 -1990.5319 -1990.5319 -0.0037756765 0.068034395 0.0059633296 -0.085324754 -1990.5319 0 1209100 -1990.5319 -1990.5319 8.9573737e-06 8.647687e-06 6.9060367e-06 1.1318397e-05 -1990.5319 0 1209200 -1990.5319 -1990.5319 -4.0456602e-08 3.2528204e-07 -2.2131641e-07 -2.2533543e-07 -1990.5319 0 1209229 -1990.5319 -1990.5319 2.3948357e-07 4.7515953e-07 9.1010245e-08 1.5228093e-07 -1990.5319 0 Loop time of 2.28903 on 1 procs for 744 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 = -1990.51726831 -1990.53185322 -1990.53185322 Force two-norm initial, final = 6.78176 3.73794e-10 Force max component initial, final = 6.45991 3.43112e-10 Final line search alpha, max atom move = 1 3.43112e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6998 | 1.6998 | 1.6998 | 0.0 | 74.26 Neigh | 0.242 | 0.242 | 0.242 | 0.0 | 10.57 Comm | 0.096674 | 0.096674 | 0.096674 | 0.0 | 4.22 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.04 Other | | 0.2495 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 138 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 : 1209229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209229 -1991.0292 -1991.0292 -3815.4687 992.62805 -214.119 -12224.915 -1991.0292 0 1209300 -1991.0562 -1991.0562 14.574447 -41.745272 -13.869026 99.33764 -1991.0562 0 1209400 -1991.0569 -1991.0569 -7.0359754 -11.590441 -8.6042971 -0.91318806 -1991.0569 0 1209500 -1991.0569 -1991.0569 -15.681666 -3.9813827 -19.431475 -23.632139 -1991.0569 0 1209600 -1991.057 -1991.057 3.5391736 -11.465502 13.288153 8.7948707 -1991.057 0 1209700 -1991.057 -1991.057 2.7385803 -3.2198845 8.4770433 2.9585822 -1991.057 0 1209800 -1991.057 -1991.057 0.0017947366 0.00096859245 0.0017201022 0.0026955153 -1991.057 0 1209900 -1991.057 -1991.057 5.0380668e-06 1.5805194e-05 -1.6029135e-05 1.5338142e-05 -1991.057 0 1209958 -1991.057 -1991.057 -3.7429395e-05 -6.8938617e-05 -7.8771706e-05 3.5422139e-05 -1991.057 0 Loop time of 2.45811 on 1 procs for 729 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.02922213 -1991.05695086 -1991.05695086 Force two-norm initial, final = 9.26572 8.00479e-08 Force max component initial, final = 8.82772 5.68686e-08 Final line search alpha, max atom move = 1 5.68686e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7837 | 1.7837 | 1.7837 | 0.0 | 72.56 Neigh | 0.28307 | 0.28307 | 0.28307 | 0.0 | 11.52 Comm | 0.18142 | 0.18142 | 0.18142 | 0.0 | 7.38 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.013076 | 0.013076 | 0.013076 | 0.0 | 0.53 Other | | 0.1967 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 172 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209958 -1991.6925 -1991.6925 -4800.2449 1189.7067 -243.59975 -15346.842 -1991.6925 0 1210000 -1991.7352 -1991.7352 -141.68364 -269.58484 -290.16091 134.69483 -1991.7352 0 1210100 -1991.7375 -1991.7375 -17.800224 -47.249869 -12.121437 5.9706331 -1991.7375 0 1210200 -1991.7375 -1991.7375 -11.816508 -9.9929024 -14.713104 -10.743518 -1991.7375 0 1210300 -1991.7375 -1991.7375 -4.3422348 -25.218106 17.292293 -5.1008917 -1991.7375 0 1210400 -1991.7375 -1991.7375 -1.60829 -0.94103583 -1.8705716 -2.0132626 -1991.7375 0 1210500 -1991.7375 -1991.7375 -0.42842401 -0.087506196 -0.75617713 -0.44158871 -1991.7375 0 1210600 -1991.7375 -1991.7375 -0.031395027 0.085918588 -0.019480811 -0.16062286 -1991.7375 0 1210700 -1991.7375 -1991.7375 -0.040665661 -0.029770626 -0.018464055 -0.073762302 -1991.7375 0 1210800 -1991.7375 -1991.7375 -3.9247217e-05 4.2020591e-05 0.00012924165 -0.00028900389 -1991.7375 0 1210900 -1991.7375 -1991.7375 -4.737153e-07 -3.0387066e-06 1.4018851e-06 2.1567561e-07 -1991.7375 0 1210912 -1991.7375 -1991.7375 8.8927111e-07 9.3763259e-07 3.4934049e-07 1.3808403e-06 -1991.7375 0 Loop time of 2.23296 on 1 procs for 954 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 = -1991.69250016 -1991.73752358 -1991.73752358 Force two-norm initial, final = 11.6362 1.24493e-09 Force max component initial, final = 11.0792 9.96857e-10 Final line search alpha, max atom move = 1 9.96857e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6639 | 1.6639 | 1.6639 | 0.0 | 74.52 Neigh | 0.27413 | 0.27413 | 0.27413 | 0.0 | 12.28 Comm | 0.076603 | 0.076603 | 0.076603 | 0.0 | 3.43 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.05 Other | | 0.217 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 Neighbor list builds = 174 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210912 -1992.5146 -1992.5146 -5828.6494 1256.2522 -300.42503 -18441.775 -1992.5146 0 1211000 -1992.5798 -1992.5798 -190.78834 -690.08138 1.24677 116.46959 -1992.5798 0 1211100 -1992.5809 -1992.5809 -21.73535 -27.269281 -23.969271 -13.967499 -1992.5809 0 1211200 -1992.581 -1992.581 -1.2279124 -2.3159536 -4.793725 3.4259414 -1992.581 0 1211300 -1992.581 -1992.581 14.194 18.393945 15.396387 8.7916668 -1992.581 0 1211400 -1992.581 -1992.581 -1.5058003 -0.75921575 0.22530569 -3.9834907 -1992.581 0 1211500 -1992.581 -1992.581 -0.2544009 -0.76605488 -0.46021441 0.46306659 -1992.581 0 1211532 -1992.581 -1992.581 -0.16045554 0.24267937 -0.34417215 -0.37987384 -1992.581 0 Loop time of 2.21444 on 1 procs for 620 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.51461883 -1992.58096467 -1992.58096467 Force two-norm initial, final = 13.9801 0.00043487 Force max component initial, final = 13.3092 0.00027415 Final line search alpha, max atom move = 1 0.00027415 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4005 | 1.4005 | 1.4005 | 0.0 | 63.24 Neigh | 0.54159 | 0.54159 | 0.54159 | 0.0 | 24.46 Comm | 0.07363 | 0.07363 | 0.07363 | 0.0 | 3.33 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.009105 | 0.009105 | 0.009105 | 0.0 | 0.41 Other | | 0.1895 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 240 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211532 -1993.5005 -1993.5005 -6882.1837 1161.3521 -303.38942 -21504.514 -1993.5005 0 1211600 -1993.5898 -1993.5898 -737.3831 365.53048 -1174.8589 -1402.8209 -1993.5898 0 1211700 -1993.5921 -1993.5921 4.9567344 -27.073033 -51.69063 93.633867 -1993.5921 0 1211800 -1993.5922 -1993.5922 -44.136058 -10.769839 -46.686737 -74.951598 -1993.5922 0 1211900 -1993.5922 -1993.5922 13.260285 27.663054 15.513031 -3.3952303 -1993.5922 0 1212000 -1993.5922 -1993.5922 0.77373128 1.401365 0.38849766 0.53133114 -1993.5922 0 1212100 -1993.5922 -1993.5922 -0.053312592 0.48098313 -0.58581563 -0.055105271 -1993.5922 0 1212200 -1993.5922 -1993.5922 0.013214333 0.30431483 -0.25440212 -0.010269708 -1993.5922 0 1212300 -1993.5922 -1993.5922 0.0034227394 0.009628579 0.018015802 -0.017376163 -1993.5922 0 1212400 -1993.5922 -1993.5922 5.6386999e-06 9.2817857e-05 -4.9408212e-05 -2.6493545e-05 -1993.5922 0 1212475 -1993.5922 -1993.5922 -2.2035013e-08 -2.3863663e-08 -7.246792e-08 3.0226543e-08 -1993.5922 0 Loop time of 2.37755 on 1 procs for 943 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 = -1993.50049414 -1993.59219513 -1993.59219513 Force two-norm initial, final = 16.2896 7.45199e-11 Force max component initial, final = 15.5134 5.22573e-11 Final line search alpha, max atom move = 1 5.22573e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7319 | 1.7319 | 1.7319 | 0.0 | 72.84 Neigh | 0.33957 | 0.33957 | 0.33957 | 0.0 | 14.28 Comm | 0.11317 | 0.11317 | 0.11317 | 0.0 | 4.76 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.04 Other | | 0.1918 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62573 ave 62573 max 62573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62573 Ave neighs/atom = 539.422 Neighbor list builds = 210 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 : 1212475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212475 -1994.6523 -1994.6523 -7843.7374 900.04997 -208.36939 -24222.893 -1994.6523 0 1212500 -1994.7592 -1994.7592 -5010.5818 -5162.4981 -2557.1121 -7312.1353 -1994.7592 0 1212600 -1994.7719 -1994.7719 -149.00156 -319.06246 94.583581 -222.52581 -1994.7719 0 1212700 -1994.7719 -1994.7719 67.675969 36.736232 77.318445 88.973231 -1994.7719 0 1212800 -1994.7719 -1994.7719 19.3423 9.3412261 26.164934 22.52074 -1994.7719 0 1212900 -1994.7719 -1994.7719 -0.52493674 -0.41675527 -0.50503071 -0.65302423 -1994.7719 0 1212984 -1994.7719 -1994.7719 0.15616802 0.076377445 0.14091278 0.25121383 -1994.7719 0 Loop time of 1.23241 on 1 procs for 509 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 = -1994.65233539 -1994.77191851 -1994.77191851 Force two-norm initial, final = 18.346 0.000261938 Force max component initial, final = 17.4665 0.000181146 Final line search alpha, max atom move = 1 0.000181146 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78569 | 0.78569 | 0.78569 | 0.0 | 63.75 Neigh | 0.30359 | 0.30359 | 0.30359 | 0.0 | 24.63 Comm | 0.050623 | 0.050623 | 0.050623 | 0.0 | 4.11 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.04 Other | | 0.09183 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 184 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212984 -1995.9638 -1995.9638 -8679.6226 632.42866 -121.56402 -26549.732 -1995.9638 0 1213000 -1996.0878 -1996.0878 81.474889 -235.51465 -2731.2038 3211.1431 -1996.0878 0 1213100 -1996.1095 -1996.1095 722.67438 1155.354 607.01229 405.65682 -1996.1095 0 1213200 -1996.1099 -1996.1099 26.363325 35.650284 0.31846561 43.121225 -1996.1099 0 1213300 -1996.1099 -1996.1099 -2.724227 -5.4203528 -5.541797 2.7894689 -1996.1099 0 1213400 -1996.1099 -1996.1099 -4.1199644 -5.6322584 -4.0850241 -2.6426107 -1996.1099 0 1213500 -1996.1099 -1996.1099 -2.2403308 -0.58899529 -3.7479582 -2.3840388 -1996.1099 0 1213600 -1996.1099 -1996.1099 0.70281694 2.1159913 -1.1739958 1.1664554 -1996.1099 0 1213700 -1996.1099 -1996.1099 -0.00034347564 -0.00066741232 -0.00015058508 -0.00021242951 -1996.1099 0 1213800 -1996.1099 -1996.1099 -3.5690364e-06 -1.2142324e-05 6.3986003e-06 -4.9633857e-06 -1996.1099 0 1213854 -1996.1099 -1996.1099 -1.7014234e-08 -1.5489746e-08 -4.0753926e-09 -3.1477565e-08 -1996.1099 0 Loop time of 2.87724 on 1 procs for 870 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 = -1995.96375342 -1996.10992699 -1996.10992699 Force two-norm initial, final = 20.1116 1.56533e-10 Force max component initial, final = 19.1343 4.08639e-11 Final line search alpha, max atom move = 1 4.08639e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1748 | 2.1748 | 2.1748 | 0.0 | 75.59 Neigh | 0.32374 | 0.32374 | 0.32374 | 0.0 | 11.25 Comm | 0.098174 | 0.098174 | 0.098174 | 0.0 | 3.41 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.03 Other | | 0.2793 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 230 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213854 -1997.4058 -1997.4058 -9222.4487 54.872106 221.18944 -27943.408 -1997.4058 0 1213900 -1997.5646 -1997.5646 -3468.7046 -3203.4319 -3011.4951 -4191.1869 -1997.5646 0 1214000 -1997.5718 -1997.5718 -113.05226 -192.27784 -28.321226 -118.55772 -1997.5718 0 1214100 -1997.5719 -1997.5719 -11.845289 -6.7464381 -7.0154551 -21.773974 -1997.5719 0 1214200 -1997.5719 -1997.5719 0.73824144 -0.45232539 1.3971898 1.2698599 -1997.5719 0 1214300 -1997.5719 -1997.5719 1.7242805 2.4020378 4.1062858 -1.3354822 -1997.5719 0 1214400 -1997.5719 -1997.5719 0.03835326 0.14455699 -0.048901162 0.019403952 -1997.5719 0 1214500 -1997.5719 -1997.5719 0.013928688 0.086352419 0.045556092 -0.090122448 -1997.5719 0 1214600 -1997.5719 -1997.5719 -0.041849216 -0.034406453 -0.062582014 -0.02855918 -1997.5719 0 1214700 -1997.5719 -1997.5719 0.00040795604 0.00025863485 0.00063328743 0.00033194583 -1997.5719 0 1214800 -1997.5719 -1997.5719 2.8837343e-06 1.4769726e-05 -1.0801821e-05 4.6832979e-06 -1997.5719 0 1214900 -1997.5719 -1997.5719 2.5118586e-08 4.4980964e-08 1.4145368e-07 -1.1107889e-07 -1997.5719 0 1214982 -1997.5719 -1997.5719 -5.7965503e-08 4.1291517e-08 -1.1838103e-07 -9.6806997e-08 -1997.5719 0 Loop time of 5.63852 on 1 procs for 1128 steps with 116 atoms 40.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.40580046 -1997.57194976 -1997.57194976 Force two-norm initial, final = 21.1867 1.20775e-10 Force max component initial, final = 20.1274 8.52246e-11 Final line search alpha, max atom move = 1 8.52246e-11 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2726 | 4.2726 | 4.2726 | 0.0 | 75.77 Neigh | 0.67615 | 0.67615 | 0.67615 | 0.0 | 11.99 Comm | 0.15352 | 0.15352 | 0.15352 | 0.0 | 2.72 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.01 Modify | 0.0015323 | 0.0015323 | 0.0015323 | 0.0 | 0.03 Other | | 0.5344 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 194 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214982 -1998.9136 -1998.9136 -9543.3361 -924.60184 444.84521 -28150.252 -1998.9136 0 1215000 -1999.0591 -1999.0591 -820.13772 -329.48555 270.35114 -2401.2787 -1999.0591 0 1215100 -1999.0851 -1999.0851 -250.86999 -524.77151 156.51464 -384.3531 -1999.0851 0 1215200 -1999.0852 -1999.0852 -73.204987 34.993848 -91.969412 -162.6394 -1999.0852 0 1215300 -1999.0852 -1999.0852 -1.3356166 -9.9460299 0.65113383 5.2880463 -1999.0852 0 1215400 -1999.0852 -1999.0852 0.074525129 0.42946743 0.25752268 -0.46341472 -1999.0852 0 1215500 -1999.0852 -1999.0852 -0.039017615 -0.12795487 -0.023026951 0.033928975 -1999.0852 0 1215600 -1999.0852 -1999.0852 -0.045261846 0.034726032 -0.063524577 -0.10698699 -1999.0852 0 1215700 -1999.0852 -1999.0852 0.093361137 0.078012495 0.1110329 0.091038019 -1999.0852 0 1215800 -1999.0852 -1999.0852 3.0552771e-05 -5.9707156e-05 -2.2006636e-05 0.00017337211 -1999.0852 0 1215900 -1999.0852 -1999.0852 1.7689916e-06 2.0888059e-06 1.736324e-06 1.4818448e-06 -1999.0852 0 1215952 -1999.0852 -1999.0852 7.8516882e-08 -1.5640248e-09 4.9453471e-08 1.876612e-07 -1999.0852 0 Loop time of 4.22038 on 1 procs for 970 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.913564 -1999.08521802 -1999.08521802 Force two-norm initial, final = 21.3742 3.90003e-10 Force max component initial, final = 20.2648 1.35104e-10 Final line search alpha, max atom move = 1 1.35104e-10 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2408 | 3.2408 | 3.2408 | 0.0 | 76.79 Neigh | 0.45512 | 0.45512 | 0.45512 | 0.0 | 10.78 Comm | 0.19648 | 0.19648 | 0.19648 | 0.0 | 4.66 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.03 Other | | 0.3264 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 162 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215952 -2000.3761 -2000.3761 -9189.1764 -2168.851 1002.2808 -26400.959 -2000.3761 0 1216000 -2000.5219 -2000.5219 -1416.2876 40.254964 -2411.5671 -1877.5507 -2000.5219 0 1216100 -2000.5282 -2000.5282 60.271238 40.126099 50.597452 90.090164 -2000.5282 0 1216200 -2000.5283 -2000.5283 -19.926971 3.1188043 -37.605263 -25.294455 -2000.5283 0 1216300 -2000.5283 -2000.5283 1.1440732 -1.1453791 1.2882668 3.289332 -2000.5283 0 1216400 -2000.5283 -2000.5283 0.16062803 -1.0557038 0.89303737 0.64455047 -2000.5283 0 1216500 -2000.5283 -2000.5283 0.01780769 1.0569551 -0.17329018 -0.83024182 -2000.5283 0 1216600 -2000.5283 -2000.5283 0.50692729 1.3670837 1.0335777 -0.87987953 -2000.5283 0 1216700 -2000.5283 -2000.5283 -0.48707697 -4.9206254 -1.585891 5.0452855 -2000.5283 0 1216800 -2000.5283 -2000.5283 0.50254542 1.0017146 -0.00099474443 0.50691639 -2000.5283 0 1216900 -2000.5283 -2000.5283 -0.18295859 0.055753076 -0.32231591 -0.28231294 -2000.5283 0 1217000 -2000.5283 -2000.5283 0.020135453 0.23735387 0.021573299 -0.19852081 -2000.5283 0 1217100 -2000.5283 -2000.5283 4.4961111e-05 3.1078396e-05 9.1849133e-05 1.1955803e-05 -2000.5283 0 1217155 -2000.5283 -2000.5283 -1.0370877e-06 -3.5943641e-06 1.4686143e-06 -9.8551325e-07 -2000.5283 0 Loop time of 4.71272 on 1 procs for 1203 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.37612168 -2000.52830974 -2000.52830974 Force two-norm initial, final = 20.1216 1.33586e-08 Force max component initial, final = 18.9947 4.26927e-09 Final line search alpha, max atom move = 1 4.26927e-09 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4172 | 3.4172 | 3.4172 | 0.0 | 72.51 Neigh | 0.69821 | 0.69821 | 0.69821 | 0.0 | 14.82 Comm | 0.10841 | 0.10841 | 0.10841 | 0.0 | 2.30 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.01 Modify | 0.0015404 | 0.0015404 | 0.0015404 | 0.0 | 0.03 Other | | 0.487 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 178 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217155 -2001.625 -2001.625 -7664.4592 -3374.2261 2059.6614 -21678.813 -2001.625 0 1217200 -2001.7237 -2001.7237 158.73115 -15.81777 58.325789 433.68544 -2001.7237 0 1217300 -2001.7278 -2001.7278 12.760308 33.388521 52.796987 -47.904583 -2001.7278 0 1217400 -2001.7279 -2001.7279 -10.722263 -11.334513 -39.329769 18.497494 -2001.7279 0 1217500 -2001.7279 -2001.7279 1.4155771 5.4985084 -2.2253144 0.97353726 -2001.7279 0 1217600 -2001.7279 -2001.7279 0.37320244 -0.13644291 -1.4280803 2.6841305 -2001.7279 0 1217677 -2001.7279 -2001.7279 -0.35711926 -0.36757025 -0.31077694 -0.39301058 -2001.7279 0 Loop time of 2.20466 on 1 procs for 522 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.62502902 -2001.72789749 -2001.72789749 Force two-norm initial, final = 16.7304 0.000458586 Force max component initial, final = 15.5891 0.000282638 Final line search alpha, max atom move = 1 0.000282638 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6478 | 1.6478 | 1.6478 | 0.0 | 74.74 Neigh | 0.27624 | 0.27624 | 0.27624 | 0.0 | 12.53 Comm | 0.089992 | 0.089992 | 0.089992 | 0.0 | 4.08 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.03 Other | | 0.1898 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 162 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217677 -2002.4576 -2002.4576 -5077.827 -4524.5627 3337.3403 -14046.259 -2002.4576 0 1217700 -2002.4954 -2002.4954 -148.60599 50.63755 2.7087917 -499.16431 -2002.4954 0 1217800 -2002.5002 -2002.5002 119.77078 -358.66907 -131.37882 849.36023 -2002.5002 0 1217900 -2002.5004 -2002.5004 -9.675221 9.4898289 -40.720813 2.2053207 -2002.5004 0 1218000 -2002.5004 -2002.5004 2.2577594 0.42187856 4.1967247 2.154675 -2002.5004 0 1218100 -2002.5004 -2002.5004 -2.8791683 -6.2350557 0.2397981 -2.6422472 -2002.5004 0 1218200 -2002.5004 -2002.5004 -0.18986067 -0.15676063 0.039160971 -0.45198233 -2002.5004 0 1218300 -2002.5004 -2002.5004 -1.213602 -1.2013507 -1.4690639 -0.97039129 -2002.5004 0 1218400 -2002.5004 -2002.5004 0.14667185 -0.03899903 0.060569912 0.41844466 -2002.5004 0 1218500 -2002.5004 -2002.5004 0.081631642 0.062221374 0.11237327 0.070300286 -2002.5004 0 1218600 -2002.5004 -2002.5004 -5.0075565e-06 -0.00017347813 -2.3841055e-05 0.00018229652 -2002.5004 0 1218700 -2002.5004 -2002.5004 -1.5617751e-06 3.6802802e-06 4.0598369e-09 -8.3696653e-06 -2002.5004 0 1218800 -2002.5004 -2002.5004 -7.1044385e-07 -8.2997808e-07 -8.3648023e-07 -4.6487324e-07 -2002.5004 0 1218810 -2002.5004 -2002.5004 -1.3871526e-07 6.2408222e-08 -4.4765563e-07 -3.089836e-08 -2002.5004 0 Loop time of 4.09738 on 1 procs for 1133 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.45764404 -2002.50038096 -2002.50038096 Force two-norm initial, final = 11.4317 3.41482e-10 Force max component initial, final = 10.0964 3.21652e-10 Final line search alpha, max atom move = 1 3.21652e-10 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2423 | 3.2423 | 3.2423 | 0.0 | 79.13 Neigh | 0.37748 | 0.37748 | 0.37748 | 0.0 | 9.21 Comm | 0.16574 | 0.16574 | 0.16574 | 0.0 | 4.05 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.01 Modify | 0.017915 | 0.017915 | 0.017915 | 0.0 | 0.44 Other | | 0.2936 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 166 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218810 -2002.7375 -2002.7375 -1695.7832 -5434.2399 4720.124 -4373.2337 -2002.7375 0 1218900 -2002.742 -2002.742 -56.194846 -26.175387 -115.41456 -26.994593 -2002.742 0 1219000 -2002.742 -2002.742 6.2037978 6.8924576 -7.1971078 18.916043 -2002.742 0 1219100 -2002.742 -2002.742 -0.46788685 -0.048979042 -0.19431151 -1.16037 -2002.742 0 1219200 -2002.742 -2002.742 -0.0040521495 0.50343434 -0.29655466 -0.21903613 -2002.742 0 1219300 -2002.742 -2002.742 0.0089165925 0.0065447419 0.01035972 0.0098453159 -2002.742 0 1219400 -2002.742 -2002.742 -0.005074722 0.0026912241 -0.0079696358 -0.0099457542 -2002.742 0 1219500 -2002.742 -2002.742 -9.3950861e-05 -0.00033033323 2.2953608e-05 2.5527039e-05 -2002.742 0 1219600 -2002.742 -2002.742 -1.4624006e-07 -3.6338261e-07 1.6986406e-07 -2.4520163e-07 -2002.742 0 1219680 -2002.742 -2002.742 -6.7061148e-08 -6.9470078e-08 -2.3539371e-07 1.0368034e-07 -2002.742 0 Loop time of 3.19233 on 1 procs for 870 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.73745125 -2002.74202825 -2002.74202825 Force two-norm initial, final = 6.15299 2.06349e-10 Force max component initial, final = 3.90512 1.69113e-10 Final line search alpha, max atom move = 1 1.69113e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5128 | 2.5128 | 2.5128 | 0.0 | 78.71 Neigh | 0.29311 | 0.29311 | 0.29311 | 0.0 | 9.18 Comm | 0.1676 | 0.1676 | 0.1676 | 0.0 | 5.25 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.03 Other | | 0.2176 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 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 : 1219680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219680 -2002.4822 -2002.4822 1638.1249 -5760.1459 5687.909 4986.6117 -2002.4822 0 1219700 -2002.4876 -2002.4876 -936.12315 7.0837863 -1030.4838 -1784.9694 -2002.4876 0 1219800 -2002.4882 -2002.4882 -64.604264 -128.41261 -134.02257 68.622391 -2002.4882 0 1219900 -2002.4882 -2002.4882 -6.3490486 0.19781811 -12.915959 -6.3290052 -2002.4882 0 1220000 -2002.4882 -2002.4882 -4.1146118 -6.1430513 0.91355163 -7.1143358 -2002.4882 0 1220100 -2002.4882 -2002.4882 0.17708249 0.13786134 0.14087646 0.25250966 -2002.4882 0 1220152 -2002.4882 -2002.4882 0.027069728 0.12937937 -0.22688477 0.17871458 -2002.4882 0 Loop time of 1.73633 on 1 procs for 472 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.48224527 -2002.48822644 -2002.48822644 Force two-norm initial, final = 6.95405 0.00025704 Force max component initial, final = 4.13898 0.000163011 Final line search alpha, max atom move = 1 0.000163011 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2036 | 1.2036 | 1.2036 | 0.0 | 69.32 Neigh | 0.23967 | 0.23967 | 0.23967 | 0.0 | 13.80 Comm | 0.059936 | 0.059936 | 0.059936 | 0.0 | 3.45 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.03 Other | | 0.2325 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 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 : 1220152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220152 -2001.8535 -2001.8535 4290.7275 -5460.4453 6048.854 12283.774 -2001.8535 0 1220200 -2001.8815 -2001.8815 192.32447 -253.17985 629.76043 200.39283 -2001.8815 0 1220300 -2001.8828 -2001.8828 -39.325866 43.443342 -31.36925 -130.05169 -2001.8828 0 1220400 -2001.8828 -2001.8828 -13.082574 -9.3918208 -15.350683 -14.505218 -2001.8828 0 1220500 -2001.8828 -2001.8828 0.061141809 -0.095437319 0.17183994 0.10702281 -2001.8828 0 1220548 -2001.8828 -2001.8828 0.75446611 0.74859775 0.1792142 1.3355864 -2001.8828 0 Loop time of 1.76186 on 1 procs for 396 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.85346603 -2001.88282348 -2001.88282348 Force two-norm initial, final = 11.0375 0.00111508 Force max component initial, final = 8.82723 0.000959706 Final line search alpha, max atom move = 1 0.000959706 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1416 | 1.1416 | 1.1416 | 0.0 | 64.80 Neigh | 0.42664 | 0.42664 | 0.42664 | 0.0 | 24.22 Comm | 0.051804 | 0.051804 | 0.051804 | 0.0 | 2.94 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.02 Other | | 0.1413 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 158 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220548 -2001.0542 -2001.0542 5766.7687 -4831.1502 5810.2477 16321.209 -2001.0542 0 1220600 -2001.1004 -2001.1004 1078.9562 2265.8479 -149.284 1120.3048 -2001.1004 0 1220700 -2001.1027 -2001.1027 -28.084293 -8.7551222 -21.143108 -54.354649 -2001.1027 0 1220800 -2001.1028 -2001.1028 -16.403162 -23.25002 -12.566214 -13.393253 -2001.1028 0 1220900 -2001.1028 -2001.1028 -2.8882826 -4.1592342 -1.6176892 -2.8879243 -2001.1028 0 1221000 -2001.1028 -2001.1028 -0.17805641 -0.22552152 -0.20846788 -0.10017982 -2001.1028 0 1221100 -2001.1028 -2001.1028 0.00050067597 0.0021487111 -0.0018858976 0.0012392145 -2001.1028 0 1221200 -2001.1028 -2001.1028 5.2136944e-07 1.4434003e-06 1.5920139e-06 -1.4713058e-06 -2001.1028 0 1221300 -2001.1028 -2001.1028 -5.3526678e-07 -3.3360418e-07 -7.2034975e-07 -5.5184642e-07 -2001.1028 0 1221400 -2001.1028 -2001.1028 2.2362444e-08 6.8537256e-08 4.4904997e-08 -4.6354919e-08 -2001.1028 0 1221405 -2001.1028 -2001.1028 -8.4731757e-08 -8.122497e-08 4.5682023e-08 -2.1865232e-07 -2001.1028 0 Loop time of 3.20347 on 1 procs for 857 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.05422684 -2001.10276307 -2001.10276307 Force two-norm initial, final = 13.545 1.72945e-10 Force max component initial, final = 11.7309 1.57146e-10 Final line search alpha, max atom move = 1 1.57146e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2227 | 2.2227 | 2.2227 | 0.0 | 69.38 Neigh | 0.43853 | 0.43853 | 0.43853 | 0.0 | 13.69 Comm | 0.12957 | 0.12957 | 0.12957 | 0.0 | 4.04 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.03 Other | | 0.4115 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 146 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 : 1221405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221405 -2000.239 -2000.239 6054.6767 -4131.9038 5245.6231 17050.311 -2000.239 0 1221500 -2000.2915 -2000.2915 79.596033 476.79006 -184.38778 -53.614184 -2000.2915 0 1221600 -2000.2917 -2000.2917 5.0693363 2.1788198 2.5379634 10.491226 -2000.2917 0 1221700 -2000.2917 -2000.2917 -15.588428 -35.546121 -32.387817 21.168655 -2000.2917 0 1221800 -2000.2917 -2000.2917 -2.1548298 -21.401225 -0.21979814 15.156534 -2000.2917 0 1221900 -2000.2917 -2000.2917 -0.30556268 -0.39956011 -0.78348282 0.2663549 -2000.2917 0 1222000 -2000.2917 -2000.2917 0.33062041 0.25986367 0.3328235 0.39917405 -2000.2917 0 1222100 -2000.2917 -2000.2917 -0.10850614 -0.092468629 -0.028613538 -0.20443626 -2000.2917 0 1222200 -2000.2917 -2000.2917 -0.018625653 -0.017437211 0.033249624 -0.071689374 -2000.2917 0 1222276 -2000.2917 -2000.2917 0.0003297624 0.0013623998 0.003927386 -0.0043004987 -2000.2917 0 Loop time of 3.08773 on 1 procs for 871 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.23900577 -2000.29167095 -2000.29167095 Force two-norm initial, final = 13.8263 4.31188e-06 Force max component initial, final = 12.2582 3.09163e-06 Final line search alpha, max atom move = 1 3.09163e-06 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3314 | 2.3314 | 2.3314 | 0.0 | 75.50 Neigh | 0.36441 | 0.36441 | 0.36441 | 0.0 | 11.80 Comm | 0.10841 | 0.10841 | 0.10841 | 0.0 | 3.51 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.03 Other | | 0.2824 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 160 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222276 -1999.5 -1999.5 5571.3098 -3425.0536 4404.4886 15734.494 -1999.5 0 1222300 -1999.5406 -1999.5406 -750.9785 -2557.5858 -965.45364 1270.104 -1999.5406 0 1222400 -1999.5446 -1999.5446 19.14209 16.861676 11.253256 29.311339 -1999.5446 0 1222500 -1999.5446 -1999.5446 -51.78519 -41.536015 -113.63086 -0.18868933 -1999.5446 0 1222600 -1999.5446 -1999.5446 22.801819 5.31086 12.874858 50.21974 -1999.5446 0 1222700 -1999.5446 -1999.5446 -34.0074 -2.398648 -49.972592 -49.650959 -1999.5446 0 1222800 -1999.5446 -1999.5446 0.16538848 0.31533484 -2.6710735 2.8519041 -1999.5446 0 1222900 -1999.5446 -1999.5446 0.0097542009 0.023910481 0.052587294 -0.047235172 -1999.5446 0 1222930 -1999.5446 -1999.5446 0.015165429 0.0066847512 0.046163723 -0.0073521862 -1999.5446 0 Loop time of 3.07163 on 1 procs for 654 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.50004741 -1999.54463692 -1999.54463692 Force two-norm initial, final = 12.6194 3.5448e-05 Force max component initial, final = 11.3154 3.32056e-05 Final line search alpha, max atom move = 1 3.32056e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1554 | 2.1554 | 2.1554 | 0.0 | 70.17 Neigh | 0.42369 | 0.42369 | 0.42369 | 0.0 | 13.79 Comm | 0.12151 | 0.12151 | 0.12151 | 0.0 | 3.96 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.02 Other | | 0.3701 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 192 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222930 -1998.8848 -1998.8848 4668.6622 -2713.7698 3463.0027 13256.754 -1998.8848 0 1223000 -1998.9157 -1998.9157 -20.061972 236.39531 -26.002582 -270.57865 -1998.9157 0 1223100 -1998.9165 -1998.9165 -9.9341769 -13.690576 -23.396164 7.2842088 -1998.9165 0 1223200 -1998.9165 -1998.9165 -1.4026136 -6.4881776 3.1985546 -0.91821784 -1998.9165 0 1223300 -1998.9165 -1998.9165 0.72954129 1.6051755 0.78106011 -0.19761174 -1998.9165 0 1223400 -1998.9165 -1998.9165 0.40501881 0.011354397 0.38586765 0.81783437 -1998.9165 0 1223500 -1998.9165 -1998.9165 0.21784346 0.14759253 0.52039639 -0.014458528 -1998.9165 0 1223600 -1998.9165 -1998.9165 -0.01703361 0.07193471 -0.030559632 -0.092475907 -1998.9165 0 1223700 -1998.9165 -1998.9165 -0.0031397336 -0.0096973733 0.0029074493 -0.0026292768 -1998.9165 0 1223800 -1998.9165 -1998.9165 -3.3792115e-05 -2.9028217e-05 -4.000761e-05 -3.2340518e-05 -1998.9165 0 Loop time of 3.39869 on 1 procs for 870 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.88478754 -1998.91646899 -1998.91646899 Force two-norm initial, final = 10.5602 4.31547e-08 Force max component initial, final = 9.53613 2.87848e-08 Final line search alpha, max atom move = 1 2.87848e-08 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5696 | 2.5696 | 2.5696 | 0.0 | 75.61 Neigh | 0.40217 | 0.40217 | 0.40217 | 0.0 | 11.83 Comm | 0.096283 | 0.096283 | 0.096283 | 0.0 | 2.83 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.03 Other | | 0.3295 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 141 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 : 1223800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223800 -1998.4203 -1998.4203 3634.7767 -1824.5311 2586.6042 10142.257 -1998.4203 0 1223900 -1998.4388 -1998.4388 47.646383 -56.21629 0.18629669 198.96914 -1998.4388 0 1224000 -1998.4388 -1998.4388 7.4749551 19.029629 -8.6398788 12.035115 -1998.4388 0 1224100 -1998.4388 -1998.4388 0.89037896 1.1085098 0.54529899 1.017328 -1998.4388 0 1224200 -1998.4388 -1998.4388 -0.61959259 -1.0093402 -0.77019241 -0.079245139 -1998.4388 0 1224300 -1998.4388 -1998.4388 -0.45456135 -1.060431 -0.053075964 -0.25017711 -1998.4388 0 1224400 -1998.4388 -1998.4388 -0.13546174 -0.074599952 -0.083851152 -0.24793413 -1998.4388 0 1224500 -1998.4388 -1998.4388 -0.14050971 0.0418111 -0.070743493 -0.39259673 -1998.4388 0 1224600 -1998.4388 -1998.4388 -0.0081442374 -0.0058545827 -0.0051343572 -0.013443772 -1998.4388 0 1224607 -1998.4388 -1998.4388 0.0020121248 -0.018975439 0.023868748 0.001143065 -1998.4388 0 Loop time of 3.28971 on 1 procs for 807 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.42032419 -1998.43884802 -1998.43884802 Force two-norm initial, final = 8.03125 2.25987e-05 Force max component initial, final = 7.29745 1.71765e-05 Final line search alpha, max atom move = 1 1.71765e-05 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3491 | 2.3491 | 2.3491 | 0.0 | 71.41 Neigh | 0.40738 | 0.40738 | 0.40738 | 0.0 | 12.38 Comm | 0.070178 | 0.070178 | 0.070178 | 0.0 | 2.13 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.03 Other | | 0.4618 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 159 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224607 -1998.1176 -1998.1176 2246.0217 -1397.9437 1577.2935 6558.7152 -1998.1176 0 1224700 -1998.1254 -1998.1254 -144.74878 11.278943 -325.39508 -120.13019 -1998.1254 0 1224800 -1998.1255 -1998.1255 -0.008363466 2.0149527 -2.3691081 0.32906499 -1998.1255 0 1224900 -1998.1255 -1998.1255 7.1501035 11.845205 0.70624269 8.8988629 -1998.1255 0 1225000 -1998.1255 -1998.1255 -0.091298057 0.07516196 -0.5675984 0.21854227 -1998.1255 0 1225100 -1998.1255 -1998.1255 -0.083654456 -0.46208939 0.31892854 -0.10780251 -1998.1255 0 1225200 -1998.1255 -1998.1255 -0.0054264545 0.0018416659 -0.036333449 0.01821242 -1998.1255 0 1225219 -1998.1255 -1998.1255 -0.019493923 -0.033025301 -0.022619542 -0.0028369242 -1998.1255 0 Loop time of 2.584 on 1 procs for 612 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.11759546 -1998.12550508 -1998.12550508 Force two-norm initial, final = 5.2086 3.34725e-05 Force max component initial, final = 4.71993 2.37698e-05 Final line search alpha, max atom move = 1 2.37698e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9384 | 1.9384 | 1.9384 | 0.0 | 75.01 Neigh | 0.30743 | 0.30743 | 0.30743 | 0.0 | 11.90 Comm | 0.06318 | 0.06318 | 0.06318 | 0.0 | 2.45 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.03 Other | | 0.2741 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 124 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225219 -1997.9823 -1997.9823 1067.558 -524.18038 718.88376 3007.9707 -1997.9823 0 1225300 -1997.9839 -1997.9839 87.397563 72.347629 121.22528 68.619778 -1997.9839 0 1225400 -1997.984 -1997.984 0.39397307 1.3609418 -2.177577 1.9985544 -1997.984 0 1225500 -1997.984 -1997.984 -0.57349451 -0.41131438 -0.96210817 -0.34706097 -1997.984 0 1225600 -1997.984 -1997.984 -0.010861875 -0.030209363 0.36831865 -0.37069491 -1997.984 0 1225660 -1997.984 -1997.984 0.0317201 0.067551182 0.038179576 -0.010570459 -1997.984 0 Loop time of 2.01129 on 1 procs for 441 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.9823099 -1997.98397874 -1997.98397874 Force two-norm initial, final = 2.37113 6.99513e-05 Force max component initial, final = 2.16491 4.86215e-05 Final line search alpha, max atom move = 1 4.86215e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5744 | 1.5744 | 1.5744 | 0.0 | 78.28 Neigh | 0.18295 | 0.18295 | 0.18295 | 0.0 | 9.10 Comm | 0.047671 | 0.047671 | 0.047671 | 0.0 | 2.37 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.03 Other | | 0.2056 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 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 : 1225660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225660 -1998.0147 -1998.0147 -212.07017 112.91637 -139.60898 -609.51791 -1998.0147 0 1225700 -1998.0148 -1998.0148 -48.761732 8.6488203 -123.45725 -31.476769 -1998.0148 0 1225800 -1998.0148 -1998.0148 -0.30726512 -0.45689927 0.040772013 -0.5056681 -1998.0148 0 1225900 -1998.0148 -1998.0148 0.49614217 0.99753337 0.044872446 0.44602069 -1998.0148 0 1225902 -1998.0148 -1998.0148 0.077347282 -0.11583158 0.23964337 0.10823005 -1998.0148 0 Loop time of 1.27558 on 1 procs for 242 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.01471047 -1998.01477819 -1998.01477819 Force two-norm initial, final = 0.479345 0.000344873 Force max component initial, final = 0.438711 0.000172485 Final line search alpha, max atom move = 1 0.000172485 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8494 | 0.8494 | 0.8494 | 0.0 | 66.59 Neigh | 0.21348 | 0.21348 | 0.21348 | 0.0 | 16.74 Comm | 0.020358 | 0.020358 | 0.020358 | 0.0 | 1.60 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.03 Other | | 0.1919 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 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 : 1225902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225902 -1998.2158 -1998.2158 -1437.8499 788.62434 -933.42373 -4168.7504 -1998.2158 0 1226000 -1998.219 -1998.219 -7.9285699 -6.1741527 -3.4847993 -14.126758 -1998.219 0 1226100 -1998.219 -1998.219 -4.9430193 -12.055416 -12.806461 10.032819 -1998.219 0 1226200 -1998.219 -1998.219 0.60031206 2.8761389 -1.6720778 0.59687511 -1998.219 0 1226300 -1998.219 -1998.219 0.17392501 1.1988428 -0.50914331 -0.16792447 -1998.219 0 1226400 -1998.219 -1998.219 0.17782907 0.10835758 0.29978018 0.12534944 -1998.219 0 1226500 -1998.219 -1998.219 0.0080754847 -0.0023694079 0.012690378 0.013905484 -1998.219 0 1226600 -1998.219 -1998.219 0.0002205169 -0.00029911873 0.00081363174 0.00014703768 -1998.219 0 1226700 -1998.219 -1998.219 -7.1518544e-08 1.978484e-08 -7.0759556e-08 -1.6358092e-07 -1998.219 0 1226714 -1998.219 -1998.219 3.565287e-07 4.1968099e-07 2.1142094e-07 4.3848418e-07 -1998.219 0 Loop time of 3.60391 on 1 procs for 812 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.21575676 -1998.21898447 -1998.21898447 Force two-norm initial, final = 3.27848 5.00314e-10 Force max component initial, final = 3.00049 3.15605e-10 Final line search alpha, max atom move = 1 3.15605e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6397 | 2.6397 | 2.6397 | 0.0 | 73.24 Neigh | 0.36146 | 0.36146 | 0.36146 | 0.0 | 10.03 Comm | 0.11958 | 0.11958 | 0.11958 | 0.0 | 3.32 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.03 Other | | 0.4819 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62580 ave 62580 max 62580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62580 Ave neighs/atom = 539.483 Neighbor list builds = 134 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 : 1226714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226714 -1998.5832 -1998.5832 -2580.3758 1489.0453 -1818.3658 -7411.8068 -1998.5832 0 1226800 -1998.5937 -1998.5937 15.283692 56.924789 118.69116 -129.76487 -1998.5937 0 1226900 -1998.5938 -1998.5938 -0.36691357 12.680913 -35.602503 21.82085 -1998.5938 0 1227000 -1998.5938 -1998.5938 -16.773158 -16.576712 -23.419867 -10.322896 -1998.5938 0 1227100 -1998.5938 -1998.5938 3.5528941 -0.0911131 11.861498 -1.1117024 -1998.5938 0 1227200 -1998.5938 -1998.5938 -0.67453594 -0.82864165 0.18515102 -1.3801172 -1998.5938 0 1227300 -1998.5938 -1998.5938 -1.0019072 -0.59645389 -2.413656 0.0043881243 -1998.5938 0 1227400 -1998.5938 -1998.5938 -0.29578382 -0.31714999 -0.067740939 -0.50246052 -1998.5938 0 1227500 -1998.5938 -1998.5938 -0.038485733 -0.041069089 -0.062318735 -0.012069376 -1998.5938 0 1227600 -1998.5938 -1998.5938 -0.0042416599 0.0017436253 -0.0074324974 -0.0070361074 -1998.5938 0 1227700 -1998.5938 -1998.5938 -0.00022145916 -0.00036503125 0.00032604053 -0.00062538674 -1998.5938 0 1227800 -1998.5938 -1998.5938 2.7887518e-07 -4.7860328e-07 9.933107e-07 3.2191813e-07 -1998.5938 0 1227900 -1998.5938 -1998.5938 9.5745339e-08 2.0940335e-07 2.0963672e-08 5.6868995e-08 -1998.5938 0 1227903 -1998.5938 -1998.5938 9.1363697e-08 4.521254e-08 1.0872845e-07 1.2015011e-07 -1998.5938 0 Loop time of 5.05965 on 1 procs for 1189 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.58316359 -1998.59382868 -1998.59382868 Force two-norm initial, final = 5.87423 1.59542e-10 Force max component initial, final = 5.33429 8.64736e-11 Final line search alpha, max atom move = 1 8.64736e-11 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.018 | 4.018 | 4.018 | 0.0 | 79.41 Neigh | 0.403 | 0.403 | 0.403 | 0.0 | 7.96 Comm | 0.2125 | 0.2125 | 0.2125 | 0.0 | 4.20 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.01 Modify | 0.0015047 | 0.0015047 | 0.0015047 | 0.0 | 0.03 Other | | 0.4243 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62581 ave 62581 max 62581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62581 Ave neighs/atom = 539.491 Neighbor list builds = 141 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 : 1227903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227903 -1999.1076 -1999.1076 -3661.5858 2031.6387 -2598.0856 -10418.31 -1999.1076 0 1228000 -1999.1287 -1999.1287 -163.97008 -273.56008 -355.94819 137.59802 -1999.1287 0 1228100 -1999.1291 -1999.1291 7.69979 16.530643 -16.292407 22.861134 -1999.1291 0 1228200 -1999.1291 -1999.1291 -17.552728 21.97891 -1.6610527 -72.976042 -1999.1291 0 1228300 -1999.1291 -1999.1291 0.0053270486 -0.041664036 -0.0032472751 0.060892457 -1999.1291 0 1228400 -1999.1291 -1999.1291 0.0064751524 0.0052416701 0.0024030136 0.011780774 -1999.1291 0 1228500 -1999.1291 -1999.1291 -0.00094040852 -0.00047910827 -0.00084817275 -0.0014939445 -1999.1291 0 1228600 -1999.1291 -1999.1291 -5.878334e-07 5.5114907e-07 -1.3104484e-06 -1.0042009e-06 -1999.1291 0 1228625 -1999.1291 -1999.1291 3.0932759e-07 -5.4611096e-07 6.6512339e-07 8.0897034e-07 -1999.1291 0 Loop time of 2.70856 on 1 procs for 722 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.10755943 -1999.12908871 -1999.12908871 Force two-norm initial, final = 8.25853 8.56467e-10 Force max component initial, final = 7.49703 5.8215e-10 Final line search alpha, max atom move = 1 5.8215e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9767 | 1.9767 | 1.9767 | 0.0 | 72.98 Neigh | 0.32608 | 0.32608 | 0.32608 | 0.0 | 12.04 Comm | 0.13919 | 0.13919 | 0.13919 | 0.0 | 5.14 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.03 Other | | 0.2657 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62573 ave 62573 max 62573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62573 Ave neighs/atom = 539.422 Neighbor list builds = 167 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228625 -1999.7713 -1999.7713 -4552.1453 2668.6543 -3389.2934 -12935.797 -1999.7713 0 1228700 -1999.8045 -1999.8045 340.43288 237.15556 643.97452 140.16857 -1999.8045 0 1228800 -1999.8053 -1999.8053 -12.383856 10.74747 -5.3579266 -42.54111 -1999.8053 0 1228900 -1999.8053 -1999.8053 -8.4076896 -6.5553491 -1.0839456 -17.583774 -1999.8053 0 1229000 -1999.8053 -1999.8053 -13.162116 -3.9193226 -22.578414 -12.988611 -1999.8053 0 1229100 -1999.8053 -1999.8053 -0.1085854 -0.15910502 -0.013946572 -0.15270461 -1999.8053 0 1229150 -1999.8053 -1999.8053 -0.16638006 -0.096085967 -0.084700735 -0.31835346 -1999.8053 0 Loop time of 1.99189 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 = -1999.77127306 -1999.80528968 -1999.80528968 Force two-norm initial, final = 10.3044 0.000266387 Force max component initial, final = 9.30677 0.00022905 Final line search alpha, max atom move = 1 0.00022905 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3897 | 1.3897 | 1.3897 | 0.0 | 69.77 Neigh | 0.30706 | 0.30706 | 0.30706 | 0.0 | 15.42 Comm | 0.054513 | 0.054513 | 0.054513 | 0.0 | 2.74 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.03 Other | | 0.2399 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62557 ave 62557 max 62557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62557 Ave neighs/atom = 539.284 Neighbor list builds = 175 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229150 -2000.5416 -2000.5416 -5195.2931 3257.0142 -4160.2619 -14682.632 -2000.5416 0 1229200 -2000.5847 -2000.5847 178.78463 348.36465 62.877967 125.11126 -2000.5847 0 1229300 -2000.5863 -2000.5863 -225.56875 -50.339663 -300.74412 -325.62247 -2000.5863 0 1229400 -2000.5864 -2000.5864 29.718391 48.649426 -2.1376497 42.643398 -2000.5864 0 1229500 -2000.5864 -2000.5864 -0.87807044 -0.55439971 -1.3822298 -0.6975818 -2000.5864 0 1229600 -2000.5864 -2000.5864 -0.041360925 -0.13036889 -0.12584477 0.13213089 -2000.5864 0 1229700 -2000.5864 -2000.5864 -0.25797811 -0.25348583 -0.26311984 -0.25732868 -2000.5864 0 1229800 -2000.5864 -2000.5864 -0.11680217 -0.13839272 -0.12749297 -0.084520813 -2000.5864 0 1229900 -2000.5864 -2000.5864 0.23345606 0.022894002 0.40184435 0.27562984 -2000.5864 0 1230000 -2000.5864 -2000.5864 -0.00022374866 -1.3170013e-05 -8.5761295e-05 -0.00057231468 -2000.5864 0 1230100 -2000.5864 -2000.5864 -1.0586155e-06 -7.0222265e-06 -5.5892158e-06 9.4355957e-06 -2000.5864 0 1230120 -2000.5864 -2000.5864 -7.0427218e-07 -5.1434042e-07 -8.1521185e-07 -7.8326428e-07 -2000.5864 0 Loop time of 3.21983 on 1 procs for 970 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 = -2000.54160298 -2000.58640496 -2000.58640496 Force two-norm initial, final = 11.7879 1.65247e-09 Force max component initial, final = 10.5609 5.86238e-10 Final line search alpha, max atom move = 1 5.86238e-10 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4475 | 2.4475 | 2.4475 | 0.0 | 76.01 Neigh | 0.39849 | 0.39849 | 0.39849 | 0.0 | 12.38 Comm | 0.10509 | 0.10509 | 0.10509 | 0.0 | 3.26 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.03 Other | | 0.2674 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62589 ave 62589 max 62589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62589 Ave neighs/atom = 539.56 Neighbor list builds = 184 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230120 -2001.3559 -2001.3559 -5346.9624 3964.0889 -4831.0889 -15173.887 -2001.3559 0 1230200 -2001.4037 -2001.4037 -80.274221 -202.5331 -429.4568 391.16723 -2001.4037 0 1230300 -2001.4044 -2001.4044 17.295291 23.552038 17.274529 11.059306 -2001.4044 0 1230400 -2001.4044 -2001.4044 -1.34764 -1.3509568 -6.895086 4.2031228 -2001.4044 0 1230500 -2001.4044 -2001.4044 2.2424662 4.5028802 3.3618216 -1.1373031 -2001.4044 0 1230600 -2001.4044 -2001.4044 -0.92575964 -5.2000555 4.1128744 -1.6900978 -2001.4044 0 1230700 -2001.4044 -2001.4044 -0.49676298 1.0943169 -2.2889589 -0.29564693 -2001.4044 0 1230800 -2001.4044 -2001.4044 -0.20125295 -1.1865848 0.69528609 -0.11246016 -2001.4044 0 1230900 -2001.4044 -2001.4044 0.010958442 0.061210788 0.0047135754 -0.033049037 -2001.4044 0 1231000 -2001.4044 -2001.4044 0.00020139882 -0.00014982691 -0.00010347542 0.00085749879 -2001.4044 0 1231100 -2001.4044 -2001.4044 3.4488872e-06 4.7564156e-05 -1.7178258e-05 -2.0039237e-05 -2001.4044 0 1231200 -2001.4044 -2001.4044 1.0636686e-05 1.2006895e-05 9.2938315e-06 1.0609331e-05 -2001.4044 0 1231300 -2001.4044 -2001.4044 -2.3087011e-07 -1.8277801e-07 -2.5420808e-07 -2.5562425e-07 -2001.4044 0 1231303 -2001.4044 -2001.4044 -4.7640138e-07 -4.9844463e-07 -5.5866283e-07 -3.7209669e-07 -2001.4044 0 Loop time of 4.29537 on 1 procs for 1183 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.35586074 -2001.40442529 -2001.40442529 Force two-norm initial, final = 12.3828 6.84202e-10 Force max component initial, final = 10.9112 4.01648e-10 Final line search alpha, max atom move = 1 4.01648e-10 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2861 | 3.2861 | 3.2861 | 0.0 | 76.50 Neigh | 0.50764 | 0.50764 | 0.50764 | 0.0 | 11.82 Comm | 0.10742 | 0.10742 | 0.10742 | 0.0 | 2.50 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.01 Modify | 0.0013025 | 0.0013025 | 0.0013025 | 0.0 | 0.03 Other | | 0.3926 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62661 ave 62661 max 62661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62661 Ave neighs/atom = 540.181 Neighbor list builds = 224 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231303 -2002.1066 -2002.1066 -4910.0664 4561.8618 -5347.4782 -13944.583 -2002.1066 0 1231400 -2002.1467 -2002.1467 -423.66745 -522.94397 254.65838 -1002.7168 -2002.1467 0 1231500 -2002.1473 -2002.1473 -4.5259062 -3.0099986 11.518265 -22.085985 -2002.1473 0 1231600 -2002.1473 -2002.1473 -5.1705314 -7.8359064 -1.822565 -5.8531228 -2002.1473 0 1231700 -2002.1473 -2002.1473 -6.2734512 1.247508 -1.441497 -18.626365 -2002.1473 0 1231800 -2002.1473 -2002.1473 -1.1408 -2.5468944 0.82000247 -1.6955079 -2002.1473 0 1231867 -2002.1473 -2002.1473 0.033418239 0.12510221 -0.077305587 0.05245809 -2002.1473 0 Loop time of 2.13098 on 1 procs for 564 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 = -2002.10661486 -2002.14733046 -2002.14733046 Force two-norm initial, final = 11.7375 0.000123195 Force max component initial, final = 10.0244 8.98929e-05 Final line search alpha, max atom move = 1 8.98929e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4252 | 1.4252 | 1.4252 | 0.0 | 66.88 Neigh | 0.44838 | 0.44838 | 0.44838 | 0.0 | 21.04 Comm | 0.092516 | 0.092516 | 0.092516 | 0.0 | 4.34 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.03 Other | | 0.1641 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62621 ave 62621 max 62621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62621 Ave neighs/atom = 539.836 Neighbor list builds = 172 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231867 -2002.6369 -2002.6369 -3303.9946 5168.3885 -5537.1013 -9543.2709 -2002.6369 0 1231900 -2002.6552 -2002.6552 -544.25693 810.52759 -1889.634 -553.66436 -2002.6552 0 1232000 -2002.6568 -2002.6568 220.29685 187.59326 245.19932 228.09796 -2002.6568 0 1232100 -2002.6569 -2002.6569 4.8670623 29.231985 -15.702857 1.0720584 -2002.6569 0 1232200 -2002.6569 -2002.6569 2.8172518 5.8226994 0.33823176 2.2908242 -2002.6569 0 1232300 -2002.6569 -2002.6569 -1.9709755 -3.268361 -1.2494595 -1.3951059 -2002.6569 0 1232400 -2002.6569 -2002.6569 -0.028794771 0.17109201 -0.12363768 -0.13383865 -2002.6569 0 1232448 -2002.6569 -2002.6569 0.029324994 0.12696143 -0.12976888 0.090782426 -2002.6569 0 Loop time of 2.28957 on 1 procs for 581 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.63692031 -2002.65685984 -2002.65685984 Force two-norm initial, final = 9.07938 0.00030752 Force max component initial, final = 6.85872 9.3265e-05 Final line search alpha, max atom move = 1 9.3265e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7117 | 1.7117 | 1.7117 | 0.0 | 74.76 Neigh | 0.3458 | 0.3458 | 0.3458 | 0.0 | 15.10 Comm | 0.055369 | 0.055369 | 0.055369 | 0.0 | 2.42 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.03 Other | | 0.1759 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 156 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232448 -2002.7558 -2002.7558 -517.54691 5571.2128 -5264.2857 -1859.5678 -2002.7558 0 1232500 -2002.7574 -2002.7574 47.88202 98.264565 -6.6826657 52.064162 -2002.7574 0 1232600 -2002.7574 -2002.7574 16.432669 13.90148 4.4425529 30.953975 -2002.7574 0 1232700 -2002.7574 -2002.7574 -0.21592003 -0.1734705 0.027921807 -0.50221138 -2002.7574 0 1232731 -2002.7574 -2002.7574 -0.53626552 -0.18822605 -0.83347507 -0.58709545 -2002.7574 0 Loop time of 1.10903 on 1 procs for 283 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.75581352 -2002.75742505 -2002.75742505 Force two-norm initial, final = 5.69166 0.00086098 Force max component initial, final = 4.00336 0.000599013 Final line search alpha, max atom move = 1 0.000599013 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79295 | 0.79295 | 0.79295 | 0.0 | 71.50 Neigh | 0.16709 | 0.16709 | 0.16709 | 0.0 | 15.07 Comm | 0.021583 | 0.021583 | 0.021583 | 0.0 | 1.95 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.03 Other | | 0.127 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232731 -2002.3181 -2002.3181 3053.0608 5482.6914 -4503.2374 8179.7285 -2002.3181 0 1232800 -2002.3313 -2002.3313 -46.266673 38.60383 -80.728327 -96.67552 -2002.3313 0 1232900 -2002.3316 -2002.3316 -24.74881 -3.7213493 -54.843806 -15.681275 -2002.3316 0 1233000 -2002.3316 -2002.3316 2.1062868 1.6041047 1.5190936 3.195662 -2002.3316 0 1233100 -2002.3316 -2002.3316 1.2053503 1.0333046 0.92578555 1.6569607 -2002.3316 0 1233200 -2002.3316 -2002.3316 0.19326783 -0.0079244245 0.20813115 0.37959676 -2002.3316 0 1233300 -2002.3316 -2002.3316 -0.030506856 -0.024689086 -0.018140578 -0.048690904 -2002.3316 0 1233324 -2002.3316 -2002.3316 -0.05171944 0.020935615 -0.074855986 -0.10123795 -2002.3316 0 Loop time of 2.35338 on 1 procs for 593 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.31810569 -2002.33161003 -2002.33161003 Force two-norm initial, final = 8.05106 9.47624e-05 Force max component initial, final = 5.87764 7.27433e-05 Final line search alpha, max atom move = 1 7.27433e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6833 | 1.6833 | 1.6833 | 0.0 | 71.52 Neigh | 0.40563 | 0.40563 | 0.40563 | 0.0 | 17.24 Comm | 0.06881 | 0.06881 | 0.06881 | 0.0 | 2.92 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.03 Other | | 0.1949 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 146 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233324 -2001.3257 -2001.3257 6898.6992 4822.6392 -3334.5364 19207.995 -2001.3257 0 1233400 -2001.3926 -2001.3926 -318.65742 -97.894811 -86.366955 -771.71048 -2001.3926 0 1233500 -2001.3937 -2001.3937 -15.847875 -48.417497 -43.764301 44.638173 -2001.3937 0 1233600 -2001.3937 -2001.3937 -22.210932 15.873851 -67.534387 -14.972261 -2001.3937 0 1233700 -2001.3937 -2001.3937 3.1772319 -0.32091033 4.2463284 5.6062776 -2001.3937 0 1233800 -2001.3937 -2001.3937 -0.091437299 -0.10501756 -0.025511485 -0.14378285 -2001.3937 0 1233900 -2001.3937 -2001.3937 -0.049675302 -0.045339191 0.036922309 -0.14060902 -2001.3937 0 1234000 -2001.3937 -2001.3937 0.00082110031 0.00054881476 0.011502144 -0.0095876582 -2001.3937 0 1234025 -2001.3937 -2001.3937 0.00044294665 0.0052468721 0.0046474389 -0.008565471 -2001.3937 0 Loop time of 2.84777 on 1 procs for 701 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.32572231 -2001.39369098 -2001.39369098 Force two-norm initial, final = 15.2221 8.10881e-06 Force max component initial, final = 13.8041 6.15519e-06 Final line search alpha, max atom move = 1 6.15519e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9096 | 1.9096 | 1.9096 | 0.0 | 67.06 Neigh | 0.4874 | 0.4874 | 0.4874 | 0.0 | 17.12 Comm | 0.11825 | 0.11825 | 0.11825 | 0.0 | 4.15 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.03 Other | | 0.3315 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 219 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234025 -1999.9468 -1999.9468 10022.329 3750.1792 -2066.1407 28382.95 -1999.9468 0 1234100 -2000.0838 -2000.0838 963.96398 858.26224 2314.2335 -280.60377 -2000.0838 0 1234200 -2000.0861 -2000.0861 42.628104 7.3177272 66.99855 53.568035 -2000.0861 0 1234300 -2000.0861 -2000.0861 17.003025 88.542338 10.089854 -47.623117 -2000.0861 0 1234400 -2000.0861 -2000.0861 -31.851435 -32.092805 -41.452967 -22.008534 -2000.0861 0 1234500 -2000.0861 -2000.0861 0.29541427 0.034907601 -0.15304206 1.0043773 -2000.0861 0 1234600 -2000.0861 -2000.0861 -0.030702848 -0.028853292 0.17096363 -0.23421889 -2000.0861 0 1234700 -2000.0861 -2000.0861 0.072227136 0.12831491 0.1234798 -0.035113309 -2000.0861 0 1234800 -2000.0861 -2000.0861 -0.0010091279 -0.0010140933 -0.0012093632 -0.00080392723 -2000.0861 0 1234900 -2000.0861 -2000.0861 -2.4675351e-06 -5.1160581e-06 1.7378379e-05 -1.9664926e-05 -2000.0861 0 1235000 -2000.0861 -2000.0861 -7.6853851e-08 -8.2654055e-08 -2.0070369e-07 5.2796192e-08 -2000.0861 0 1235022 -2000.0861 -2000.0861 6.1448231e-08 3.1150974e-08 6.0697745e-08 9.2495973e-08 -2000.0861 0 Loop time of 4.10299 on 1 procs for 997 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.9468123 -2000.08610106 -2000.08610106 Force two-norm initial, final = 21.8093 8.54229e-11 Force max component initial, final = 20.4041 6.64875e-11 Final line search alpha, max atom move = 1 6.64875e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9706 | 2.9706 | 2.9706 | 0.0 | 72.40 Neigh | 0.58542 | 0.58542 | 0.58542 | 0.0 | 14.27 Comm | 0.10143 | 0.10143 | 0.10143 | 0.0 | 2.47 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.03 Other | | 0.4441 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 224 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235022 -1998.4092 -1998.4092 11591.848 2160.7076 -1086.0544 33700.892 -1998.4092 0 1235100 -1998.5941 -1998.5941 253.55221 201.02397 154.22432 405.40833 -1998.5941 0 1235200 -1998.5972 -1998.5972 20.038022 3.9539192 40.855736 15.30441 -1998.5972 0 1235300 -1998.5973 -1998.5973 13.821718 12.857334 18.670604 9.9372141 -1998.5973 0 1235400 -1998.5973 -1998.5973 -8.1135522 -4.6331974 -8.0716898 -11.635769 -1998.5973 0 1235500 -1998.5973 -1998.5973 1.0088111 0.2579862 -0.61650005 3.3849472 -1998.5973 0 1235600 -1998.5973 -1998.5973 0.063483056 -0.18282382 -0.15227311 0.5255461 -1998.5973 0 1235700 -1998.5973 -1998.5973 -0.0011178013 -0.0022443183 0.0015105645 -0.00261965 -1998.5973 0 1235800 -1998.5973 -1998.5973 -6.5229586e-09 -1.417945e-07 7.605681e-08 4.6168819e-08 -1998.5973 0 1235865 -1998.5973 -1998.5973 1.4413076e-07 1.068237e-07 -1.6779877e-08 3.4234845e-07 -1998.5973 0 Loop time of 4.36785 on 1 procs for 843 steps with 116 atoms 36.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.40921279 -1998.59726145 -1998.59726145 Force two-norm initial, final = 25.6774 2.60735e-10 Force max component initial, final = 24.2381 2.46199e-10 Final line search alpha, max atom move = 1 2.46199e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0402 | 3.0402 | 3.0402 | 0.0 | 69.60 Neigh | 0.74635 | 0.74635 | 0.74635 | 0.0 | 17.09 Comm | 0.20407 | 0.20407 | 0.20407 | 0.0 | 4.67 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.00 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.02 Other | | 0.376 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 219 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235865 -1996.8835 -1996.8835 11946.418 749.83283 -390.74705 35480.169 -1996.8835 0 1235900 -1997.0754 -1997.0754 -602.24261 -795.1771 -1358.7277 347.17703 -1997.0754 0 1236000 -1997.0853 -1997.0853 19.319185 18.419482 29.531945 10.006129 -1997.0853 0 1236100 -1997.0854 -1997.0854 10.867914 12.793425 9.192868 10.617449 -1997.0854 0 1236200 -1997.0855 -1997.0855 5.2080344 3.206616 14.460743 -2.0432561 -1997.0855 0 1236300 -1997.0855 -1997.0855 -0.34633113 0.43169817 0.26938527 -1.7400768 -1997.0855 0 1236400 -1997.0855 -1997.0855 -0.48803281 0.38516608 -1.418589 -0.4306755 -1997.0855 0 1236500 -1997.0855 -1997.0855 -0.057693925 0.43228829 -0.48505906 -0.12031101 -1997.0855 0 1236600 -1997.0855 -1997.0855 -0.010068056 0.014225581 -0.17963217 0.13520242 -1997.0855 0 1236700 -1997.0855 -1997.0855 2.3159985e-05 0.00011250268 4.7915145e-05 -9.0937868e-05 -1997.0855 0 1236796 -1997.0855 -1997.0855 1.1379738e-09 7.0842187e-07 1.675796e-06 -2.380804e-06 -1997.0855 0 Loop time of 3.30609 on 1 procs for 931 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 = -1996.8835156 -1997.08546905 -1997.08546905 Force two-norm initial, final = 26.9479 2.2007e-09 Force max component initial, final = 25.5316 1.71311e-09 Final line search alpha, max atom move = 1 1.71311e-09 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4904 | 2.4904 | 2.4904 | 0.0 | 75.33 Neigh | 0.42827 | 0.42827 | 0.42827 | 0.0 | 12.95 Comm | 0.11343 | 0.11343 | 0.11343 | 0.0 | 3.43 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.03 Other | | 0.2728 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 242 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236796 -1995.4686 -1995.4686 11369.225 -289.34485 -97.233787 34494.252 -1995.4686 0 1236800 -1995.5473 -1995.5473 -33382.042 -47949.635 -50014.532 -2181.9588 -1995.5473 0 1236900 -1995.6561 -1995.6561 22.354101 99.679083 -60.449903 27.833122 -1995.6561 0 1237000 -1995.6565 -1995.6565 9.1083394 6.5297098 -6.5615185 27.356827 -1995.6565 0 1237100 -1995.6565 -1995.6565 -5.6017389 39.026151 -35.515244 -20.316124 -1995.6565 0 1237200 -1995.6565 -1995.6565 -1.4939045 4.3546801 -10.357564 1.5211707 -1995.6565 0 1237300 -1995.6565 -1995.6565 -0.30990461 -1.8238773 1.1545789 -0.26041539 -1995.6565 0 1237400 -1995.6565 -1995.6565 -1.810179 -2.4909486 -2.7907073 -0.14888118 -1995.6565 0 1237500 -1995.6565 -1995.6565 0.039406733 -0.098375235 0.12732359 0.089271845 -1995.6565 0 1237600 -1995.6565 -1995.6565 0.0065073083 0.0042813157 0.019017052 -0.003776443 -1995.6565 0 1237700 -1995.6565 -1995.6565 0.00022946623 0.0010954881 0.00010282156 -0.00050991102 -1995.6565 0 1237800 -1995.6565 -1995.6565 1.2850102e-05 1.5855686e-06 5.7761457e-05 -2.0796721e-05 -1995.6565 0 1237900 -1995.6565 -1995.6565 -3.0126552e-05 -2.5578817e-05 -3.5279501e-05 -2.9521337e-05 -1995.6565 0 1237918 -1995.6565 -1995.6565 -7.327566e-07 -3.0607035e-07 -7.0472291e-07 -1.1874765e-06 -1995.6565 0 Loop time of 4.81025 on 1 procs for 1122 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.4686152 -1995.65651109 -1995.65651109 Force two-norm initial, final = 26.1673 1.21423e-09 Force max component initial, final = 24.8364 8.54958e-10 Final line search alpha, max atom move = 1 8.54958e-10 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6046 | 3.6046 | 3.6046 | 0.0 | 74.94 Neigh | 0.47653 | 0.47653 | 0.47653 | 0.0 | 9.91 Comm | 0.20272 | 0.20272 | 0.20272 | 0.0 | 4.21 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.01 Modify | 0.0013063 | 0.0013063 | 0.0013063 | 0.0 | 0.03 Other | | 0.5247 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 192 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237918 -1994.2066 -1994.2066 10389.004 -943.55541 245.69364 31864.872 -1994.2066 0 1238000 -1994.3646 -1994.3646 592.23688 1088.0384 1053.6754 -365.00314 -1994.3646 0 1238100 -1994.3657 -1994.3657 -7.2720364 -41.363553 -45.620913 65.168357 -1994.3657 0 1238200 -1994.3657 -1994.3657 28.887933 69.643245 38.393853 -21.373298 -1994.3657 0 1238300 -1994.3657 -1994.3657 -9.1176508 -17.64032 -3.2357261 -6.4769062 -1994.3657 0 1238400 -1994.3657 -1994.3657 -0.78593671 0.48411835 0.018691132 -2.8606196 -1994.3657 0 1238500 -1994.3657 -1994.3657 1.4700031 2.2974734 2.172824 -0.06028799 -1994.3657 0 1238600 -1994.3657 -1994.3657 0.13053116 -0.53050315 0.053624413 0.86847223 -1994.3657 0 1238684 -1994.3657 -1994.3657 0.048833835 -0.13261651 0.031019849 0.24809816 -1994.3657 0 Loop time of 3.01738 on 1 procs for 766 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.20660656 -1994.36569777 -1994.36569777 Force two-norm initial, final = 24.1574 0.000299934 Force max component initial, final = 22.9564 0.000178732 Final line search alpha, max atom move = 1 0.000178732 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0985 | 2.0985 | 2.0985 | 0.0 | 69.55 Neigh | 0.5066 | 0.5066 | 0.5066 | 0.0 | 16.79 Comm | 0.15793 | 0.15793 | 0.15793 | 0.0 | 5.23 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.03 Other | | 0.2533 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 241 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238684 -1994.6612 -1994.6612 -2156.2363 -494.30952 696.34769 -6670.7472 -1994.6612 0 1238700 -1994.6682 -1994.6682 -1437.1505 -1676.2862 -1727.2505 -907.91471 -1994.6682 0 1238800 -1994.6694 -1994.6694 125.1218 48.671517 229.32432 97.369557 -1994.6694 0 1238900 -1994.6695 -1994.6695 -4.4234094 -7.7331431 -0.060504758 -5.4765804 -1994.6695 0 1239000 -1994.6695 -1994.6695 -3.1717735 -16.808125 6.2767033 1.0161013 -1994.6695 0 1239100 -1994.6695 -1994.6695 0.40212079 0.44506486 0.63034638 0.13095113 -1994.6695 0 1239200 -1994.6695 -1994.6695 0.0034911246 0.0097700958 -0.0067316893 0.0074349672 -1994.6695 0 1239300 -1994.6695 -1994.6695 -2.8382428e-05 0.00013647138 -4.8499896e-05 -0.00017311877 -1994.6695 0 1239400 -1994.6695 -1994.6695 1.9236542e-07 7.7900951e-08 1.5479523e-07 3.4440007e-07 -1994.6695 0 1239437 -1994.6695 -1994.6695 -1.5262107e-07 -5.574003e-08 -2.0906805e-07 -1.9305511e-07 -1994.6695 0 Loop time of 2.83864 on 1 procs for 753 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.66121225 -1994.66946133 -1994.66946133 Force two-norm initial, final = 5.08898 2.16387e-10 Force max component initial, final = 4.80844 1.5068e-10 Final line search alpha, max atom move = 1 1.5068e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1738 | 2.1738 | 2.1738 | 0.0 | 76.58 Neigh | 0.27413 | 0.27413 | 0.27413 | 0.0 | 9.66 Comm | 0.13472 | 0.13472 | 0.13472 | 0.0 | 4.75 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.03 Other | | 0.255 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239437 -1993.418 -1993.418 9189.8485 -1205.5278 462.23587 28312.837 -1993.418 0 1239500 -1993.539 -1993.539 -799.01235 -1366.3423 -643.02828 -387.66651 -1993.539 0 1239600 -1993.5429 -1993.5429 -67.928391 -80.927807 255.00165 -377.85902 -1993.5429 0 1239700 -1993.5429 -1993.5429 -7.7891488 49.299767 -98.443921 25.776708 -1993.5429 0 1239800 -1993.5429 -1993.5429 2.7030716 -13.903029 24.6883 -2.6760558 -1993.5429 0 1239900 -1993.5429 -1993.5429 0.054427024 0.095889237 -0.017187942 0.084579778 -1993.5429 0 1240000 -1993.5429 -1993.5429 5.9768315e-05 0.0003900812 -0.00015645603 -5.4320227e-05 -1993.5429 0 1240100 -1993.5429 -1993.5429 6.1175613e-06 4.7154454e-05 -1.866207e-05 -1.01397e-05 -1993.5429 0 1240106 -1993.5429 -1993.5429 4.1629002e-05 8.6096996e-07 -9.0553988e-06 0.00013308144 -1993.5429 0 Loop time of 2.75308 on 1 procs for 669 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.41797284 -1993.54291743 -1993.54291743 Force two-norm initial, final = 21.448 9.65223e-08 Force max component initial, final = 20.4059 9.59144e-08 Final line search alpha, max atom move = 1 9.59144e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0116 | 2.0116 | 2.0116 | 0.0 | 73.07 Neigh | 0.45836 | 0.45836 | 0.45836 | 0.0 | 16.65 Comm | 0.10101 | 0.10101 | 0.10101 | 0.0 | 3.67 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.03 Other | | 0.1813 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 219 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240106 -1992.4901 -1992.4901 7696.0287 -1613.4359 515.55234 24185.97 -1992.4901 0 1240200 -1992.582 -1992.582 -50.896373 594.86153 -576.01263 -171.53802 -1992.582 0 1240300 -1992.5828 -1992.5828 8.5921209 0.83256007 6.7133649 18.230438 -1992.5828 0 1240400 -1992.5829 -1992.5829 19.929453 25.050451 -12.113373 46.851282 -1992.5829 0 1240500 -1992.5829 -1992.5829 -2.2649618 -9.0451436 -1.1405943 3.3908526 -1992.5829 0 1240600 -1992.5829 -1992.5829 -0.077382405 0.41789054 0.4656871 -1.1157249 -1992.5829 0 1240700 -1992.5829 -1992.5829 0.025277551 0.019776088 0.32119637 -0.26513981 -1992.5829 0 1240800 -1992.5829 -1992.5829 -0.10269717 -0.11961642 -0.089240853 -0.099234226 -1992.5829 0 1240900 -1992.5829 -1992.5829 -0.00031820957 -0.00023431285 -0.00027493575 -0.0004453801 -1992.5829 0 1241000 -1992.5829 -1992.5829 -2.9486704e-07 1.4687329e-07 1.2260749e-06 -2.2575493e-06 -1992.5829 0 1241100 -1992.5829 -1992.5829 2.7948194e-07 4.9021584e-07 1.5894786e-07 1.8928211e-07 -1992.5829 0 1241102 -1992.5829 -1992.5829 -1.4834366e-08 -2.56787e-07 5.7193522e-08 1.5509037e-07 -1992.5829 0 Loop time of 3.64677 on 1 procs for 996 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.49014258 -1992.58285782 -1992.58285782 Force two-norm initial, final = 18.347 2.66736e-10 Force max component initial, final = 17.4403 1.85257e-10 Final line search alpha, max atom move = 1 1.85257e-10 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7016 | 2.7016 | 2.7016 | 0.0 | 74.08 Neigh | 0.45804 | 0.45804 | 0.45804 | 0.0 | 12.56 Comm | 0.20612 | 0.20612 | 0.20612 | 0.0 | 5.65 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.03 Other | | 0.2797 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 197 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 : 1241102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241102 -1991.7231 -1991.7231 6377.4543 -1499.3711 436.77919 20194.955 -1991.7231 0 1241200 -1991.7871 -1991.7871 40.405239 320.97778 -156.43502 -43.327043 -1991.7871 0 1241300 -1991.7879 -1991.7879 69.047173 26.143272 137.10776 43.890484 -1991.7879 0 1241400 -1991.7882 -1991.7882 -3.0484467 31.40269 -11.843691 -28.70434 -1991.7882 0 1241500 -1991.7882 -1991.7882 4.292067 0.25702748 12.845333 -0.22615934 -1991.7882 0 1241600 -1991.7882 -1991.7882 0.60958011 0.13015266 1.4339461 0.26464162 -1991.7882 0 1241700 -1991.7882 -1991.7882 0.30174306 0.84418114 0.51473991 -0.45369188 -1991.7882 0 1241800 -1991.7882 -1991.7882 0.076562289 0.24988184 -0.32969598 0.309501 -1991.7882 0 1241900 -1991.7882 -1991.7882 -0.085693204 -0.063766878 -0.05577227 -0.13754046 -1991.7882 0 1242000 -1991.7882 -1991.7882 -0.14521593 -0.063045044 -0.24597607 -0.12662667 -1991.7882 0 1242100 -1991.7882 -1991.7882 -0.10495581 -0.029993626 -0.18266217 -0.10221162 -1991.7882 0 1242200 -1991.7882 -1991.7882 -0.00070106417 0.0079449304 -0.0094900021 -0.00055812083 -1991.7882 0 1242300 -1991.7882 -1991.7882 -8.3954153e-06 -3.8617766e-05 -1.5209108e-05 2.8640628e-05 -1991.7882 0 1242400 -1991.7882 -1991.7882 2.6451301e-09 7.2122505e-08 -1.6446554e-08 -4.7740561e-08 -1991.7882 0 1242439 -1991.7882 -1991.7882 -2.2582234e-07 -2.3949168e-07 -2.7571693e-07 -1.622584e-07 -1991.7882 0 Loop time of 5.5527 on 1 procs for 1337 steps with 116 atoms 40.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.72305419 -1991.78819321 -1991.78819321 Force two-norm initial, final = 15.317 3.11194e-10 Force max component initial, final = 14.5687 1.98969e-10 Final line search alpha, max atom move = 1 1.98969e-10 Iterations, force evaluations = 1337 2674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3481 | 4.3481 | 4.3481 | 0.0 | 78.31 Neigh | 0.42747 | 0.42747 | 0.42747 | 0.0 | 7.70 Comm | 0.17182 | 0.17182 | 0.17182 | 0.0 | 3.09 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.01 Modify | 0.0014613 | 0.0014613 | 0.0014613 | 0.0 | 0.03 Other | | 0.6036 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 200 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242439 -1991.1119 -1991.1119 4956.7168 -1466.6401 296.48023 16040.31 -1991.1119 0 1242500 -1991.153 -1991.153 72.922895 -145.93462 -53.464396 418.1677 -1991.153 0 1242600 -1991.1538 -1991.1538 11.95792 39.307935 -22.857918 19.423741 -1991.1538 0 1242700 -1991.1538 -1991.1538 10.922763 -2.048332 17.125112 17.691509 -1991.1538 0 1242800 -1991.1538 -1991.1538 2.1857591 1.6934173 1.5796176 3.2842423 -1991.1538 0 1242900 -1991.1538 -1991.1538 -0.17173844 -0.13514846 -0.77596374 0.3958969 -1991.1538 0 1243000 -1991.1538 -1991.1538 -0.031031321 -0.32208311 0.01330084 0.21568831 -1991.1538 0 1243100 -1991.1538 -1991.1538 -0.010228343 -0.011939014 -0.0099068881 -0.0088391275 -1991.1538 0 1243200 -1991.1538 -1991.1538 -0.00056938471 -0.00068132267 -0.00079238929 -0.00023444217 -1991.1538 0 1243300 -1991.1538 -1991.1538 -4.8801495e-06 -1.0655168e-05 -1.064894e-06 -2.9203866e-06 -1991.1538 0 1243382 -1991.1538 -1991.1538 -1.4690697e-07 -2.0035734e-07 -3.2338122e-08 -2.0802546e-07 -1991.1538 0 Loop time of 4.248 on 1 procs for 943 steps with 116 atoms 39.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.11185216 -1991.15383164 -1991.15383164 Force two-norm initial, final = 12.1829 2.27714e-10 Force max component initial, final = 11.5758 1.50126e-10 Final line search alpha, max atom move = 1 1.50126e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2902 | 3.2902 | 3.2902 | 0.0 | 77.45 Neigh | 0.48725 | 0.48725 | 0.48725 | 0.0 | 11.47 Comm | 0.16308 | 0.16308 | 0.16308 | 0.0 | 3.84 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.03 Other | | 0.3061 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 182 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243382 -1990.6498 -1990.6498 3791.0689 -1111.8989 275.58716 12209.518 -1990.6498 0 1243400 -1990.6708 -1990.6708 -1326.0975 -282.65528 349.57459 -4045.2119 -1990.6708 0 1243500 -1990.6742 -1990.6742 68.37075 50.84695 -9.7581314 164.02343 -1990.6742 0 1243600 -1990.6742 -1990.6742 -7.708115 -20.770879 -11.999312 9.645846 -1990.6742 0 1243700 -1990.6742 -1990.6742 -1.2296433 2.2153815 -5.4997875 -0.40452384 -1990.6742 0 1243800 -1990.6742 -1990.6742 0.55878681 0.54111078 0.58815862 0.54709103 -1990.6742 0 1243900 -1990.6742 -1990.6742 0.15279539 0.080654305 0.15596405 0.22176782 -1990.6742 0 1243908 -1990.6742 -1990.6742 0.46937776 -0.086791402 1.0751344 0.41979028 -1990.6742 0 Loop time of 2.49903 on 1 procs for 526 steps with 116 atoms 39.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.64976351 -1990.67424303 -1990.67424303 Force two-norm initial, final = 9.26657 0.000885323 Force max component initial, final = 8.81387 0.000776287 Final line search alpha, max atom move = 1 0.000776287 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8095 | 1.8095 | 1.8095 | 0.0 | 72.41 Neigh | 0.3829 | 0.3829 | 0.3829 | 0.0 | 15.32 Comm | 0.10357 | 0.10357 | 0.10357 | 0.0 | 4.14 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.03 Other | | 0.2022 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243908 -1990.3313 -1990.3313 2614.0985 -825.33301 247.48969 8420.1388 -1990.3313 0 1244000 -1990.343 -1990.343 -3.8807658 -7.301698 9.3261141 -13.666713 -1990.343 0 1244100 -1990.343 -1990.343 4.8871913 22.771286 -3.0089551 -5.1007568 -1990.343 0 1244200 -1990.343 -1990.343 3.9939308 7.7350949 2.442704 1.8039936 -1990.343 0 1244300 -1990.343 -1990.343 -0.37820462 -0.60825612 -0.20175984 -0.32459789 -1990.343 0 1244359 -1990.343 -1990.343 0.30627676 0.22728452 0.43428756 0.25725818 -1990.343 0 Loop time of 2.13321 on 1 procs for 451 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.33125714 -1990.343049 -1990.343049 Force two-norm initial, final = 6.39267 0.000413807 Force max component initial, final = 6.07979 0.000313625 Final line search alpha, max atom move = 1 0.000313625 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5416 | 1.5416 | 1.5416 | 0.0 | 72.26 Neigh | 0.39125 | 0.39125 | 0.39125 | 0.0 | 18.34 Comm | 0.083639 | 0.083639 | 0.083639 | 0.0 | 3.92 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.03 Other | | 0.1161 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 142 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244359 -1990.1515 -1990.1515 1510.6813 -322.53772 93.569316 4761.0123 -1990.1515 0 1244400 -1990.1551 -1990.1551 -33.291084 -55.477368 11.130121 -55.526005 -1990.1551 0 1244500 -1990.1553 -1990.1553 -22.349073 -4.1689128 -70.556382 7.678077 -1990.1553 0 1244600 -1990.1553 -1990.1553 -9.3154477 4.0720694 -11.955685 -20.062727 -1990.1553 0 1244700 -1990.1553 -1990.1553 -1.5814443 -2.5299146 2.0765262 -4.2909446 -1990.1553 0 1244800 -1990.1553 -1990.1553 -0.1562024 -1.8944599 0.88767529 0.5381774 -1990.1553 0 1244900 -1990.1553 -1990.1553 0.33463359 -1.3368993 0.46703116 1.8737689 -1990.1553 0 1245000 -1990.1553 -1990.1553 -0.39729984 0.092038226 -0.17346483 -1.1104729 -1990.1553 0 1245038 -1990.1553 -1990.1553 -0.016459611 -0.18840962 0.046450711 0.092580071 -1990.1553 0 Loop time of 2.49272 on 1 procs for 679 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.15145232 -1990.15525865 -1990.15525865 Force two-norm initial, final = 3.60339 0.000212028 Force max component initial, final = 3.43827 0.000136078 Final line search alpha, max atom move = 1 0.000136078 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9533 | 1.9533 | 1.9533 | 0.0 | 78.36 Neigh | 0.27208 | 0.27208 | 0.27208 | 0.0 | 10.92 Comm | 0.096196 | 0.096196 | 0.096196 | 0.0 | 3.86 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.03 Other | | 0.1703 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62482 ave 62482 max 62482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62482 Ave neighs/atom = 538.638 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 : 1245038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245038 -1990.1097 -1990.1097 354.26742 -134.82716 49.48328 1148.1462 -1990.1097 0 1245100 -1990.1099 -1990.1099 45.322499 106.40664 -34.587472 64.14833 -1990.1099 0 1245200 -1990.1099 -1990.1099 -2.048254 6.1307199 -3.810982 -8.4644998 -1990.1099 0 1245300 -1990.1099 -1990.1099 -0.32658882 0.55506876 -0.34075489 -1.1940803 -1990.1099 0 1245400 -1990.1099 -1990.1099 -0.22743099 -0.27192773 -0.20627358 -0.20409166 -1990.1099 0 1245500 -1990.1099 -1990.1099 -0.21529353 -0.11030478 -0.30582451 -0.2297513 -1990.1099 0 1245600 -1990.1099 -1990.1099 -0.0028515413 -0.020725707 0.013606274 -0.0014351914 -1990.1099 0 1245700 -1990.1099 -1990.1099 -0.0014174718 -0.0019219497 -0.00060144951 -0.0017290162 -1990.1099 0 1245800 -1990.1099 -1990.1099 2.8088258e-06 -1.3849074e-06 -3.0491236e-06 1.2860508e-05 -1990.1099 0 1245850 -1990.1099 -1990.1099 -6.6955985e-08 8.425656e-08 -1.9092789e-07 -9.4196628e-08 -1990.1099 0 Loop time of 2.95334 on 1 procs for 812 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.10969252 -1990.10992027 -1990.10992027 Force two-norm initial, final = 0.873683 2.00689e-10 Force max component initial, final = 0.829239 1.37899e-10 Final line search alpha, max atom move = 1 1.37899e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4728 | 2.4728 | 2.4728 | 0.0 | 83.73 Neigh | 0.15613 | 0.15613 | 0.15613 | 0.0 | 5.29 Comm | 0.066746 | 0.066746 | 0.066746 | 0.0 | 2.26 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.03 Other | | 0.2566 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62450 ave 62450 max 62450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62450 Ave neighs/atom = 538.362 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245850 -1990.2044 -1990.2044 -677.35632 291.91498 -26.736014 -2297.2479 -1990.2044 0 1245900 -1990.2053 -1990.2053 174.95198 -5.5414535 217.14299 313.25441 -1990.2053 0 1246000 -1990.2054 -1990.2054 18.426387 22.050472 18.455187 14.773501 -1990.2054 0 1246100 -1990.2054 -1990.2054 2.1785477 3.1365693 1.7294388 1.669635 -1990.2054 0 1246200 -1990.2054 -1990.2054 0.019609952 0.071624023 0.95442806 -0.96722223 -1990.2054 0 1246220 -1990.2054 -1990.2054 -0.13323634 0.39084053 -0.3345291 -0.45602045 -1990.2054 0 Loop time of 1.53463 on 1 procs for 370 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.20444361 -1990.20537697 -1990.20537697 Force two-norm initial, final = 1.74933 0.000506574 Force max component initial, final = 1.65921 0.000329365 Final line search alpha, max atom move = 1 0.000329365 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1619 | 1.1619 | 1.1619 | 0.0 | 75.71 Neigh | 0.20833 | 0.20833 | 0.20833 | 0.0 | 13.58 Comm | 0.04741 | 0.04741 | 0.04741 | 0.0 | 3.09 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.03 Other | | 0.1164 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62461 ave 62461 max 62461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62461 Ave neighs/atom = 538.457 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246220 -1990.4364 -1990.4364 -1752.2137 586.51771 -130.94901 -5712.2098 -1990.4364 0 1246300 -1990.4421 -1990.4421 15.839164 -8.0263348 -12.276691 67.820518 -1990.4421 0 1246400 -1990.4422 -1990.4422 1.2812362 1.6456102 1.4889381 0.70916045 -1990.4422 0 1246500 -1990.4422 -1990.4422 1.8486551 0.65974726 2.4195167 2.4667013 -1990.4422 0 1246600 -1990.4422 -1990.4422 -0.01440386 0.048187157 0.0037382245 -0.095136962 -1990.4422 0 1246700 -1990.4422 -1990.4422 -0.00020767719 -0.00011598346 0.00031997267 -0.00082702077 -1990.4422 0 1246800 -1990.4422 -1990.4422 1.3645033e-06 -5.4906319e-06 -3.095295e-06 1.2679437e-05 -1990.4422 0 1246872 -1990.4422 -1990.4422 1.0091751e-06 9.7958449e-07 1.1600395e-06 8.8790127e-07 -1990.4422 0 Loop time of 2.49151 on 1 procs for 652 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 = -1990.43636176 -1990.44218306 -1990.44218306 Force two-norm initial, final = 4.33669 1.2725e-09 Force max component initial, final = 4.12551 8.37722e-10 Final line search alpha, max atom move = 1 8.37722e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7826 | 1.7826 | 1.7826 | 0.0 | 71.55 Neigh | 0.40543 | 0.40543 | 0.40543 | 0.0 | 16.27 Comm | 0.060912 | 0.060912 | 0.060912 | 0.0 | 2.44 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.03 Other | | 0.2416 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 Neighbor list builds = 138 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246872 -1990.8092 -1990.8092 -2814.946 785.48122 -217.66587 -9012.6534 -1990.8092 0 1246900 -1990.8229 -1990.8229 -207.50674 -129.56486 218.96952 -711.9249 -1990.8229 0 1247000 -1990.824 -1990.824 0.29741279 -19.632519 12.136762 8.3879957 -1990.824 0 1247100 -1990.8241 -1990.8241 -2.9378089 -0.89913728 -8.017676 0.10338661 -1990.8241 0 1247200 -1990.8241 -1990.8241 0.35818632 0.26708131 0.25234069 0.55513695 -1990.8241 0 1247300 -1990.8241 -1990.8241 -0.52095608 -0.33585253 -0.42557433 -0.80144139 -1990.8241 0 1247400 -1990.8241 -1990.8241 0.056263263 -0.017603544 0.12569985 0.060693482 -1990.8241 0 1247500 -1990.8241 -1990.8241 -0.007078839 -0.0093906318 -0.0038221473 -0.0080237378 -1990.8241 0 1247600 -1990.8241 -1990.8241 1.1854791e-05 -0.00063113542 0.0006818614 -1.5161604e-05 -1990.8241 0 1247700 -1990.8241 -1990.8241 -1.7911403e-07 -7.1102517e-07 9.2804071e-07 -7.5435762e-07 -1990.8241 0 1247718 -1990.8241 -1990.8241 1.301308e-07 1.6178174e-07 3.4833839e-09 2.2512727e-07 -1990.8241 0 Loop time of 3.31315 on 1 procs for 846 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.80921861 -1990.82405523 -1990.82405523 Force two-norm initial, final = 6.83603 2.58884e-10 Force max component initial, final = 6.50841 1.62573e-10 Final line search alpha, max atom move = 1 1.62573e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3393 | 2.3393 | 2.3393 | 0.0 | 70.61 Neigh | 0.39236 | 0.39236 | 0.39236 | 0.0 | 11.84 Comm | 0.14079 | 0.14079 | 0.14079 | 0.0 | 4.25 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.03 Other | | 0.4395 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 Neighbor list builds = 151 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 : 1247718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247718 -1991.3279 -1991.3279 -3803.5878 1028.8453 -181.27533 -12258.333 -1991.3279 0 1247800 -1991.3553 -1991.3553 180.03395 -143.54912 355.105 328.54597 -1991.3553 0 1247900 -1991.3559 -1991.3559 -48.07965 -73.085943 25.435973 -96.58898 -1991.3559 0 1248000 -1991.3559 -1991.3559 3.2359398 12.459139 -2.2639313 -0.48738867 -1991.3559 0 1248100 -1991.3559 -1991.3559 5.9286743 1.8780646 2.9823459 12.925612 -1991.3559 0 1248200 -1991.3559 -1991.3559 -0.58925378 -0.95804723 -0.37533577 -0.43437835 -1991.3559 0 1248300 -1991.3559 -1991.3559 -0.44117657 -0.62147118 0.16444716 -0.86650569 -1991.3559 0 1248400 -1991.3559 -1991.3559 -0.037090778 0.14127826 0.015338498 -0.26788909 -1991.3559 0 1248500 -1991.3559 -1991.3559 0.0049759581 -0.0064196377 0.017078185 0.0042693275 -1991.3559 0 1248600 -1991.3559 -1991.3559 -0.0016526578 0.010319394 -0.012898699 -0.0023786684 -1991.3559 0 1248700 -1991.3559 -1991.3559 0.00036493068 0.00037183014 0.00043213934 0.00029082255 -1991.3559 0 1248800 -1991.3559 -1991.3559 3.457398e-06 3.7366495e-06 3.6057408e-06 3.0298037e-06 -1991.3559 0 1248819 -1991.3559 -1991.3559 -1.1994494e-05 -1.0880599e-05 -1.2978549e-05 -1.2124335e-05 -1991.3559 0 Loop time of 4.45404 on 1 procs for 1101 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.32790065 -1991.35590029 -1991.35590029 Force two-norm initial, final = 9.29549 1.59674e-08 Force max component initial, final = 8.85058 9.36839e-09 Final line search alpha, max atom move = 1 9.36839e-09 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2938 | 3.2938 | 3.2938 | 0.0 | 73.95 Neigh | 0.54778 | 0.54778 | 0.54778 | 0.0 | 12.30 Comm | 0.15769 | 0.15769 | 0.15769 | 0.0 | 3.54 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.01 Modify | 0.0013802 | 0.0013802 | 0.0013802 | 0.0 | 0.03 Other | | 0.453 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62485 ave 62485 max 62485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62485 Ave neighs/atom = 538.664 Neighbor list builds = 208 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248819 -1991.998 -1991.998 -4920.9685 1152.0394 -412.07354 -15502.871 -1991.998 0 1248900 -1992.0427 -1992.0427 -28.003846 -330.29623 161.73707 84.547625 -1992.0427 0 1249000 -1992.0436 -1992.0436 -8.0164267 -35.885311 12.000352 -0.16432102 -1992.0436 0 1249100 -1992.0436 -1992.0436 12.875524 12.134827 16.571365 9.9203799 -1992.0436 0 1249200 -1992.0436 -1992.0436 -0.44576729 2.1411084 -4.7390942 1.2606839 -1992.0436 0 1249300 -1992.0436 -1992.0436 -0.062214563 -0.089764958 -0.0028798421 -0.09399889 -1992.0436 0 1249400 -1992.0436 -1992.0436 -0.0032576628 -0.0045181423 -0.001580129 -0.0036747172 -1992.0436 0 1249500 -1992.0436 -1992.0436 -5.0280638e-05 4.8204487e-05 -0.00020872704 9.6806345e-06 -1992.0436 0 1249592 -1992.0436 -1992.0436 -3.9386409e-07 -6.9574002e-07 -3.9498095e-07 -9.0871306e-08 -1992.0436 0 Loop time of 3.0544 on 1 procs for 773 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.99800518 -1992.04357595 -1992.04357595 Force two-norm initial, final = 11.7504 6.84826e-10 Force max component initial, final = 11.1903 5.02018e-10 Final line search alpha, max atom move = 1 5.02018e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1197 | 2.1197 | 2.1197 | 0.0 | 69.40 Neigh | 0.41897 | 0.41897 | 0.41897 | 0.0 | 13.72 Comm | 0.15569 | 0.15569 | 0.15569 | 0.0 | 5.10 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.03 Other | | 0.3589 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 164 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249592 -1992.8269 -1992.8269 -5830.2137 1334.8268 -365.9218 -18459.546 -1992.8269 0 1249600 -1992.872 -1992.872 -379.22802 -493.4421 993.11599 -1637.3579 -1992.872 0 1249700 -1992.8934 -1992.8934 54.0352 193.37655 -10.208851 -21.062096 -1992.8934 0 1249800 -1992.8935 -1992.8935 32.848132 -29.248581 69.98304 57.809937 -1992.8935 0 1249900 -1992.8936 -1992.8936 4.0151977 9.8165935 -2.6759713 4.9049709 -1992.8936 0 1250000 -1992.8936 -1992.8936 4.9674513 0.56097859 -0.72725425 15.06863 -1992.8936 0 1250100 -1992.8936 -1992.8936 0.27041901 0.32751942 0.1859298 0.29780782 -1992.8936 0 1250200 -1992.8936 -1992.8936 -0.39747375 -0.60015326 -0.23268945 -0.35957855 -1992.8936 0 1250300 -1992.8936 -1992.8936 0.0011357392 0.0069067434 -0.011647672 0.0081481466 -1992.8936 0 1250400 -1992.8936 -1992.8936 0.00099302798 0.001186412 0.0010062141 0.0007864578 -1992.8936 0 1250500 -1992.8936 -1992.8936 1.0121134e-05 1.6233846e-05 5.0391315e-06 9.0904244e-06 -1992.8936 0 1250511 -1992.8936 -1992.8936 6.3019874e-08 -1.9308441e-05 1.6867228e-05 2.6302732e-06 -1992.8936 0 Loop time of 3.76866 on 1 procs for 919 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.82693282 -1992.89355747 -1992.89355747 Force two-norm initial, final = 14.0006 1.87452e-08 Force max component initial, final = 13.3201 1.39266e-08 Final line search alpha, max atom move = 1 1.39266e-08 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7944 | 2.7944 | 2.7944 | 0.0 | 74.15 Neigh | 0.46001 | 0.46001 | 0.46001 | 0.0 | 12.21 Comm | 0.15706 | 0.15706 | 0.15706 | 0.0 | 4.17 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.03 Other | | 0.3558 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 210 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250511 -1993.8181 -1993.8181 -6889.5703 1197.0991 -398.6681 -21467.142 -1993.8181 0 1250600 -1993.908 -1993.908 -159.56874 635.00233 -445.85229 -667.85626 -1993.908 0 1250700 -1993.9097 -1993.9097 21.102234 -105.43718 11.791258 156.95263 -1993.9097 0 1250800 -1993.9097 -1993.9097 17.412626 -67.76493 4.5738154 115.42899 -1993.9097 0 1250900 -1993.9097 -1993.9097 1.1672655 -23.753276 -31.215759 58.470832 -1993.9097 0 1251000 -1993.9097 -1993.9097 -8.7968211 -47.9124 -14.414589 35.936525 -1993.9097 0 1251100 -1993.9097 -1993.9097 -0.50864905 -0.61551292 -0.93108009 0.02064585 -1993.9097 0 1251148 -1993.9097 -1993.9097 -0.086328298 -0.090023375 -0.086325667 -0.082635851 -1993.9097 0 Loop time of 2.96312 on 1 procs for 637 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.81812812 -1993.90973559 -1993.90973559 Force two-norm initial, final = 16.2667 0.00020204 Force max component initial, final = 15.4843 6.49005e-05 Final line search alpha, max atom move = 1 6.49005e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0141 | 2.0141 | 2.0141 | 0.0 | 67.97 Neigh | 0.58907 | 0.58907 | 0.58907 | 0.0 | 19.88 Comm | 0.099996 | 0.099996 | 0.099996 | 0.0 | 3.37 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.03 Other | | 0.259 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 Neighbor list builds = 242 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251148 -1994.9712 -1994.9712 -7795.2029 1037.0155 -348.99541 -24073.629 -1994.9712 0 1251200 -1995.0855 -1995.0855 90.607784 -200.07554 116.45946 355.43942 -1995.0855 0 1251300 -1995.0897 -1995.0897 -82.065753 22.35984 -163.64602 -104.91108 -1995.0897 0 1251400 -1995.0898 -1995.0898 25.768499 -35.975355 29.564714 83.716137 -1995.0898 0 1251500 -1995.0898 -1995.0898 -1.7845751 8.6084058 -5.5812711 -8.3808599 -1995.0898 0 1251600 -1995.0898 -1995.0898 -5.0869135 -6.6913403 2.9488221 -11.518222 -1995.0898 0 1251700 -1995.0898 -1995.0898 0.048022033 0.03442317 -0.10491076 0.21455369 -1995.0898 0 1251800 -1995.0898 -1995.0898 -0.00041478809 0.011226676 -0.0089829552 -0.0034880851 -1995.0898 0 1251900 -1995.0898 -1995.0898 -4.8791373e-05 0.00062007234 0.0007820416 -0.0015484881 -1995.0898 0 1252000 -1995.0898 -1995.0898 -2.7846435e-06 -6.110331e-06 5.083461e-07 -2.7519456e-06 -1995.0898 0 1252065 -1995.0898 -1995.0898 4.0669513e-09 -1.0707474e-07 -1.8859268e-07 3.0786828e-07 -1995.0898 0 Loop time of 3.77543 on 1 procs for 917 steps with 116 atoms 41.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.971208 -1995.08976455 -1995.08976455 Force two-norm initial, final = 18.2414 2.88193e-10 Force max component initial, final = 17.3564 2.21969e-10 Final line search alpha, max atom move = 1 2.21969e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9689 | 2.9689 | 2.9689 | 0.0 | 78.64 Neigh | 0.38125 | 0.38125 | 0.38125 | 0.0 | 10.10 Comm | 0.10361 | 0.10361 | 0.10361 | 0.0 | 2.74 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0097418 | 0.0097418 | 0.0097418 | 0.0 | 0.26 Other | | 0.3117 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 154 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252065 -1996.2739 -1996.2739 -8654.1056 657.51101 -336.26069 -26283.567 -1996.2739 0 1252100 -1996.4067 -1996.4067 -995.51822 -2231.8888 -775.66181 20.995928 -1996.4067 0 1252200 -1996.4167 -1996.4167 -19.157537 -175.91434 515.81396 -397.37224 -1996.4167 0 1252300 -1996.417 -1996.417 1.5287406 6.3959474 18.127119 -19.936845 -1996.417 0 1252400 -1996.417 -1996.417 11.965137 16.658485 10.516827 8.7200979 -1996.417 0 1252500 -1996.417 -1996.417 -3.1880043 -7.6709323 -11.365622 9.4725416 -1996.417 0 1252600 -1996.417 -1996.417 -0.64512817 -0.25824359 -1.0084776 -0.66866327 -1996.417 0 1252700 -1996.417 -1996.417 0.025919558 0.17782975 0.18961558 -0.28968666 -1996.417 0 1252800 -1996.417 -1996.417 0.042170853 0.0018602877 -0.023245677 0.14789795 -1996.417 0 1252871 -1996.417 -1996.417 0.0014315669 0.001223825 0.0014798418 0.001591034 -1996.417 0 Loop time of 3.23378 on 1 procs for 806 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.27390124 -1996.41703381 -1996.41703381 Force two-norm initial, final = 19.9116 3.00081e-06 Force max component initial, final = 18.94 1.14654e-06 Final line search alpha, max atom move = 1 1.14654e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2096 | 2.2096 | 2.2096 | 0.0 | 68.33 Neigh | 0.5812 | 0.5812 | 0.5812 | 0.0 | 17.97 Comm | 0.15801 | 0.15801 | 0.15801 | 0.0 | 4.89 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.016499 | 0.016499 | 0.016499 | 0.0 | 0.51 Other | | 0.2683 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 257 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252871 -1997.6886 -1997.6886 -9080.1254 134.41885 -75.043409 -27299.752 -1997.6886 0 1252900 -1997.8361 -1997.8361 -160.20448 -711.87914 -199.37915 430.64485 -1997.8361 0 1253000 -1997.8467 -1997.8467 319.37162 200.16733 284.51103 473.43649 -1997.8467 0 1253100 -1997.847 -1997.847 44.327344 -5.4810443 159.27798 -20.814904 -1997.847 0 1253200 -1997.8471 -1997.8471 -2.1751038 -13.866119 -1.5047421 8.8455495 -1997.8471 0 1253300 -1997.8471 -1997.8471 1.4647307 5.8724748 -0.83987149 -0.63841122 -1997.8471 0 1253400 -1997.8471 -1997.8471 -0.57244896 0.24426994 -2.3011992 0.33958235 -1997.8471 0 1253500 -1997.8471 -1997.8471 0.0010060841 -0.011208496 0.018941189 -0.0047144405 -1997.8471 0 1253600 -1997.8471 -1997.8471 0.0026097315 0.0025891647 0.0026692884 0.0025707413 -1997.8471 0 1253700 -1997.8471 -1997.8471 -7.1437853e-08 -9.3330008e-07 2.9280375e-07 4.2618277e-07 -1997.8471 0 1253702 -1997.8471 -1997.8471 -6.6270871e-08 1.2765136e-08 6.6898421e-08 -2.7847617e-07 -1997.8471 0 Loop time of 3.76658 on 1 procs for 831 steps with 116 atoms 39.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.68856847 -1997.8470556 -1997.8470556 Force two-norm initial, final = 20.7012 2.4416e-10 Force max component initial, final = 19.6614 2.00572e-10 Final line search alpha, max atom move = 1 2.00572e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7487 | 2.7487 | 2.7487 | 0.0 | 72.98 Neigh | 0.52752 | 0.52752 | 0.52752 | 0.0 | 14.01 Comm | 0.16549 | 0.16549 | 0.16549 | 0.0 | 4.39 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.03 Other | | 0.3237 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 212 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253702 -1999.1379 -1999.1379 -9128.7736 -758.84021 326.96737 -26954.448 -1999.1379 0 1253800 -1999.2946 -1999.2946 -83.105607 -59.585563 -184.38898 -5.3422773 -1999.2946 0 1253900 -1999.2952 -1999.2952 -3.0274427 18.02454 -3.583084 -23.523784 -1999.2952 0 1254000 -1999.2952 -1999.2952 5.2113099 7.4900735 5.576702 2.5671542 -1999.2952 0 1254100 -1999.2952 -1999.2952 82.45024 -81.790975 150.72608 178.41562 -1999.2952 0 1254200 -1999.2952 -1999.2952 -0.71667033 0.54746165 -1.6086627 -1.0888099 -1999.2952 0 1254300 -1999.2952 -1999.2952 -0.37041041 -0.46588027 -0.075633069 -0.56971789 -1999.2952 0 1254400 -1999.2952 -1999.2952 -0.17293761 -0.23921867 -0.16837131 -0.11122285 -1999.2952 0 1254493 -1999.2952 -1999.2952 0.0050072696 0.013000425 0.02548701 -0.023465626 -1999.2952 0 Loop time of 3.46125 on 1 procs for 791 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.13794638 -1999.29521716 -1999.29521716 Force two-norm initial, final = 20.4667 6.42801e-05 Force max component initial, final = 19.4019 1.83364e-05 Final line search alpha, max atom move = 1 1.83364e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3151 | 2.3151 | 2.3151 | 0.0 | 66.89 Neigh | 0.65527 | 0.65527 | 0.65527 | 0.0 | 18.93 Comm | 0.11951 | 0.11951 | 0.11951 | 0.0 | 3.45 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.03 Other | | 0.3703 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 226 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254493 -2000.4952 -2000.4952 -8460.9595 -1908.7469 898.91416 -24373.046 -2000.4952 0 1254500 -2000.5831 -2000.5831 974.73163 -127.85005 1236.6114 1815.4335 -2000.5831 0 1254600 -2000.6242 -2000.6242 23.425933 -125.90357 290.121 -93.939635 -2000.6242 0 1254700 -2000.625 -2000.625 64.692861 76.745527 174.66685 -57.333795 -2000.625 0 1254800 -2000.625 -2000.625 -2.7898721 -5.6898418 -4.4973953 1.8176206 -2000.625 0 1254900 -2000.625 -2000.625 -1.6939695 0.83350006 -1.2458657 -4.6695427 -2000.625 0 1255000 -2000.625 -2000.625 -0.18698128 1.4901804 -1.9848857 -0.066238596 -2000.625 0 1255100 -2000.625 -2000.625 0.023695337 0.10184777 -0.04343877 0.012677011 -2000.625 0 1255200 -2000.625 -2000.625 0.00063538725 0.00060321283 0.00060704941 0.0006958995 -2000.625 0 1255292 -2000.625 -2000.625 3.5057834e-08 1.0488439e-07 1.5347939e-07 -1.5319027e-07 -2000.625 0 Loop time of 3.86382 on 1 procs for 799 steps with 116 atoms 38.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.49518037 -2000.62502712 -2000.62502712 Force two-norm initial, final = 18.5791 1.78216e-10 Force max component initial, final = 17.5343 1.10363e-10 Final line search alpha, max atom move = 1 1.10363e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9456 | 2.9456 | 2.9456 | 0.0 | 76.24 Neigh | 0.47394 | 0.47394 | 0.47394 | 0.0 | 12.27 Comm | 0.12473 | 0.12473 | 0.12473 | 0.0 | 3.23 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.02 Other | | 0.3184 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 216 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255292 -2001.579 -2001.579 -6642.9475 -3024.4082 1915.7242 -18820.159 -2001.579 0 1255300 -2001.6322 -2001.6322 -7165.3679 -5220.1762 -8242.1634 -8033.764 -2001.6322 0 1255400 -2001.6553 -2001.6553 23.559672 99.864312 -41.766295 12.580999 -2001.6553 0 1255500 -2001.6556 -2001.6556 -23.14964 -60.886881 -36.610856 28.048816 -2001.6556 0 1255600 -2001.6556 -2001.6556 -11.459167 -29.268565 6.8456245 -11.95456 -2001.6556 0 1255700 -2001.6556 -2001.6556 -1.4865148 3.1419431 1.5651275 -9.166615 -2001.6556 0 1255800 -2001.6556 -2001.6556 -0.2762885 2.6501301 0.48884035 -3.9678359 -2001.6556 0 1255900 -2001.6556 -2001.6556 -0.0083990566 0.0094009818 -0.058022301 0.02342415 -2001.6556 0 1256000 -2001.6556 -2001.6556 7.0739027e-05 0.0025941527 -0.0021292106 -0.00025272505 -2001.6556 0 1256100 -2001.6556 -2001.6556 1.6073022e-07 3.8292184e-07 1.7268051e-07 -7.3411673e-08 -2001.6556 0 1256200 -2001.6556 -2001.6556 5.732227e-08 3.2002665e-08 -4.050639e-08 1.8047054e-07 -2001.6556 0 1256221 -2001.6556 -2001.6556 -1.3228838e-07 -1.2013371e-07 -2.9028946e-07 1.3558043e-08 -2001.6556 0 Loop time of 4.03841 on 1 procs for 929 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.57902374 -2001.6556014 -2001.6556014 Force two-norm initial, final = 14.5441 2.37603e-10 Force max component initial, final = 13.533 2.08654e-10 Final line search alpha, max atom move = 1 2.08654e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9042 | 2.9042 | 2.9042 | 0.0 | 71.91 Neigh | 0.49781 | 0.49781 | 0.49781 | 0.0 | 12.33 Comm | 0.15906 | 0.15906 | 0.15906 | 0.0 | 3.94 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.01 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.03 Other | | 0.476 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 224 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256221 -2002.1957 -2002.1957 -3799.9532 -4155.0571 3198.3189 -10443.122 -2002.1957 0 1256300 -2002.2184 -2002.2184 -51.505412 -70.491668 -28.902374 -55.122193 -2002.2184 0 1256400 -2002.2186 -2002.2186 -2.0857894 -1.8292594 -4.7269285 0.2988197 -2002.2186 0 1256500 -2002.2186 -2002.2186 -1.480334 -6.6976021 11.406054 -9.1494537 -2002.2186 0 1256600 -2002.2186 -2002.2186 -0.99983561 -2.3733639 -5.2574898 4.6313469 -2002.2186 0 1256700 -2002.2186 -2002.2186 -0.26928014 -0.36341407 -0.24856305 -0.1958633 -2002.2186 0 1256800 -2002.2186 -2002.2186 -0.093647188 -0.024622981 -0.14662761 -0.10969098 -2002.2186 0 1256900 -2002.2186 -2002.2186 -0.018260832 -0.010833831 -0.032369583 -0.011579083 -2002.2186 0 1256974 -2002.2186 -2002.2186 3.2103874e-05 -0.0026420912 -0.00049873209 0.0032371349 -2002.2186 0 Loop time of 3.16685 on 1 procs for 753 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.19565646 -2002.21863812 -2002.21863812 Force two-norm initial, final = 8.79402 3.03408e-06 Force max component initial, final = 7.50671 2.32702e-06 Final line search alpha, max atom move = 1 2.32702e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3016 | 2.3016 | 2.3016 | 0.0 | 72.68 Neigh | 0.41499 | 0.41499 | 0.41499 | 0.0 | 13.10 Comm | 0.18433 | 0.18433 | 0.18433 | 0.0 | 5.82 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.03 Other | | 0.2648 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 149 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256974 -2002.25 -2002.25 -272.46104 -4860.2001 4394.1979 -351.38093 -2002.25 0 1257000 -2002.2506 -2002.2506 -13.375899 34.837989 -35.849544 -39.116141 -2002.2506 0 1257100 -2002.2506 -2002.2506 -3.0865831 4.4717251 -8.5151347 -5.2163398 -2002.2506 0 1257200 -2002.2506 -2002.2506 0.18545934 -0.26160718 0.93234253 -0.11435735 -2002.2506 0 1257300 -2002.2506 -2002.2506 -0.052926705 0.54594541 -0.16891564 -0.53580988 -2002.2506 0 1257366 -2002.2506 -2002.2506 0.28767714 0.36600631 0.14361619 0.35340892 -2002.2506 0 Loop time of 1.64586 on 1 procs for 392 steps with 116 atoms 40.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.25000393 -2002.25056579 -2002.25056579 Force two-norm initial, final = 4.71689 0.000381647 Force max component initial, final = 3.49295 0.000263082 Final line search alpha, max atom move = 1 0.000263082 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3444 | 1.3444 | 1.3444 | 0.0 | 81.69 Neigh | 0.065684 | 0.065684 | 0.065684 | 0.0 | 3.99 Comm | 0.094003 | 0.094003 | 0.094003 | 0.0 | 5.71 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.03 Other | | 0.1412 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 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 : 1257366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257366 -2001.8101 -2001.8101 2821.1987 -5238.6466 5150.4608 8551.782 -2001.8101 0 1257400 -2001.8241 -2001.8241 94.350438 -826.04473 635.69501 473.40103 -2001.8241 0 1257500 -2001.8251 -2001.8251 -110.14137 -91.878881 -79.370377 -159.17485 -2001.8251 0 1257600 -2001.8251 -2001.8251 -14.563244 -10.119566 -9.8772076 -23.692957 -2001.8251 0 1257700 -2001.8251 -2001.8251 0.60329729 -2.061519 0.53020006 3.3412108 -2001.8251 0 1257800 -2001.8251 -2001.8251 0.44597424 1.4457646 0.84523031 -0.95307224 -2001.8251 0 1257849 -2001.8251 -2001.8251 -0.0029677006 0.034097814 -0.010945954 -0.032054962 -2001.8251 0 Loop time of 1.9867 on 1 procs for 483 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.81010577 -2001.82513065 -2001.82513065 Force two-norm initial, final = 8.38994 4.69103e-05 Force max component initial, final = 6.14595 2.45136e-05 Final line search alpha, max atom move = 1 2.45136e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3915 | 1.3915 | 1.3915 | 0.0 | 70.04 Neigh | 0.36423 | 0.36423 | 0.36423 | 0.0 | 18.33 Comm | 0.066071 | 0.066071 | 0.066071 | 0.0 | 3.33 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.03 Other | | 0.1642 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 146 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257849 -2001.0634 -2001.0634 5098.8033 -4835.1522 5397.7755 14733.787 -2001.0634 0 1257900 -2001.1038 -2001.1038 245.85509 183.95812 353.39404 200.2131 -2001.1038 0 1258000 -2001.1051 -2001.1051 -26.009482 -52.905294 12.917632 -38.040784 -2001.1051 0 1258100 -2001.1051 -2001.1051 -1.4561676 -4.7751601 1.0499663 -0.64330893 -2001.1051 0 1258200 -2001.1051 -2001.1051 -0.88759085 -0.91337969 -0.78141576 -0.96797709 -2001.1051 0 1258300 -2001.1051 -2001.1051 0.63233178 0.60463732 0.10257528 1.1897827 -2001.1051 0 1258400 -2001.1051 -2001.1051 -0.26179 -0.19843723 -0.2913608 -0.29557197 -2001.1051 0 1258500 -2001.1051 -2001.1051 -0.012527491 -0.040329907 -0.025124 0.027871435 -2001.1051 0 1258600 -2001.1051 -2001.1051 -0.0045085822 -0.0033780115 -0.0016433854 -0.0085043498 -2001.1051 0 1258700 -2001.1051 -2001.1051 -0.00030158314 -0.00029766423 -0.00019355345 -0.00041353176 -2001.1051 0 1258800 -2001.1051 -2001.1051 -0.00036616192 -0.00039023639 -0.00074224773 3.3998374e-05 -2001.1051 0 1258900 -2001.1051 -2001.1051 -3.8781692e-05 -3.6640853e-05 -3.3542421e-05 -4.6161803e-05 -2001.1051 0 1259000 -2001.1051 -2001.1051 -1.4522147e-07 7.9058867e-08 1.6280589e-08 -5.3100388e-07 -2001.1051 0 Loop time of 4.48616 on 1 procs for 1151 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.06342273 -2001.10513666 -2001.10513666 Force two-norm initial, final = 12.3793 4.05991e-10 Force max component initial, final = 10.5902 3.81645e-10 Final line search alpha, max atom move = 1 3.81645e-10 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6949 | 3.6949 | 3.6949 | 0.0 | 82.36 Neigh | 0.29529 | 0.29529 | 0.29529 | 0.0 | 6.58 Comm | 0.14509 | 0.14509 | 0.14509 | 0.0 | 3.23 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0012875 | 0.0012875 | 0.0012875 | 0.0 | 0.03 Other | | 0.3493 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 170 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259000 -2000.2036 -2000.2036 6194.6393 -4403.5573 5178.7191 17808.756 -2000.2036 0 1259100 -2000.261 -2000.261 -237.45042 -67.33745 -255.30833 -389.70548 -2000.261 0 1259200 -2000.2611 -2000.2611 7.7630351 7.3122781 6.7448815 9.2319457 -2000.2611 0 1259300 -2000.2611 -2000.2611 -21.242725 23.15596 -29.239874 -57.64426 -2000.2611 0 1259400 -2000.2611 -2000.2611 -0.22039584 -0.41448262 -0.3700468 0.1233419 -2000.2611 0 1259500 -2000.2611 -2000.2611 -0.69055299 -0.7757581 -0.63467659 -0.66122428 -2000.2611 0 1259600 -2000.2611 -2000.2611 0.36803704 0.44009179 0.26733877 0.39668056 -2000.2611 0 1259700 -2000.2611 -2000.2611 -0.089752856 -0.12770095 -0.056574011 -0.084983609 -2000.2611 0 1259800 -2000.2611 -2000.2611 0.0043590405 0.0064979997 0.0015948091 0.0049843127 -2000.2611 0 1259900 -2000.2611 -2000.2611 1.2031664e-06 1.3466699e-05 -1.9289379e-05 9.432179e-06 -2000.2611 0 1259916 -2000.2611 -2000.2611 1.9512579e-06 1.3540131e-06 1.8320658e-06 2.6676948e-06 -2000.2611 0 Loop time of 3.09082 on 1 procs for 916 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 = -2000.20364759 -2000.26112862 -2000.26112862 Force two-norm initial, final = 14.4038 2.65038e-09 Force max component initial, final = 12.8035 1.9178e-09 Final line search alpha, max atom move = 1 1.9178e-09 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3466 | 2.3466 | 2.3466 | 0.0 | 75.92 Neigh | 0.27428 | 0.27428 | 0.27428 | 0.0 | 8.87 Comm | 0.13723 | 0.13723 | 0.13723 | 0.0 | 4.44 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.035215 | 0.035215 | 0.035215 | 0.0 | 1.14 Other | | 0.2973 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 152 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 : 1259916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259916 -1999.3626 -1999.3626 6336.5276 -3697.398 4523.0241 18183.957 -1999.3626 0 1260000 -1999.4198 -1999.4198 -826.95861 -552.61455 -1198.3208 -729.94047 -1999.4198 0 1260100 -1999.4204 -1999.4204 -54.482136 -161.54856 -101.72714 99.829286 -1999.4204 0 1260200 -1999.4205 -1999.4205 -29.515036 -63.384342 -28.389984 3.2292184 -1999.4205 0 1260300 -1999.4205 -1999.4205 2.7675739 23.086245 -11.69316 -3.0903628 -1999.4205 0 1260400 -1999.4205 -1999.4205 -0.0097744482 -0.099883441 0.018203104 0.052356992 -1999.4205 0 1260500 -1999.4205 -1999.4205 -0.00057120593 -0.0043171615 0.0020471797 0.00055636405 -1999.4205 0 1260600 -1999.4205 -1999.4205 8.450253e-05 -0.00030230288 -6.6189846e-06 0.00056242946 -1999.4205 0 1260700 -1999.4205 -1999.4205 -1.1398956e-06 -1.2500189e-06 -8.9534407e-07 -1.2743237e-06 -1999.4205 0 1260722 -1999.4205 -1999.4205 1.9051595e-07 -1.0043328e-07 9.4710084e-08 5.7727104e-07 -1999.4205 0 Loop time of 2.80768 on 1 procs for 806 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 = -1999.36258929 -1999.42047222 -1999.42047222 Force two-norm initial, final = 14.4344 5.22683e-10 Force max component initial, final = 13.077 4.15125e-10 Final line search alpha, max atom move = 1 4.15125e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0871 | 2.0871 | 2.0871 | 0.0 | 74.33 Neigh | 0.31759 | 0.31759 | 0.31759 | 0.0 | 11.31 Comm | 0.19409 | 0.19409 | 0.19409 | 0.0 | 6.91 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.03 Other | | 0.2078 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 155 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260722 -1998.6175 -1998.6175 5600.6083 -3137.0755 3759.7645 16179.136 -1998.6175 0 1260800 -1998.6636 -1998.6636 255.95305 627.96585 796.1462 -656.25288 -1998.6636 0 1260900 -1998.6642 -1998.6642 -20.062567 4.4069403 -48.800843 -15.793798 -1998.6642 0 1261000 -1998.6642 -1998.6642 -0.61582693 6.5943651 -4.8712947 -3.5705511 -1998.6642 0 1261100 -1998.6642 -1998.6642 -0.45906437 0.39512928 -0.2088154 -1.563507 -1998.6642 0 1261167 -1998.6642 -1998.6642 -0.059091705 0.022638227 0.022960663 -0.22287401 -1998.6642 0 Loop time of 1.68594 on 1 procs for 445 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.61752874 -1998.66417154 -1998.66417154 Force two-norm initial, final = 12.7953 0.000330629 Force max component initial, final = 11.6388 0.000160324 Final line search alpha, max atom move = 1 0.000160324 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2224 | 1.2224 | 1.2224 | 0.0 | 72.50 Neigh | 0.28851 | 0.28851 | 0.28851 | 0.0 | 17.11 Comm | 0.068824 | 0.068824 | 0.068824 | 0.0 | 4.08 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.03 Other | | 0.1057 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 146 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261167 -1998.0049 -1998.0049 4725.4132 -2382.0662 3010.3551 13547.951 -1998.0049 0 1261200 -1998.0347 -1998.0347 978.80097 519.5281 707.84215 1709.0327 -1998.0347 0 1261300 -1998.0371 -1998.0371 23.982294 -513.65208 496.8678 88.731165 -1998.0371 0 1261400 -1998.0374 -1998.0374 -4.3626531 5.9088869 -30.084345 11.087499 -1998.0374 0 1261500 -1998.0374 -1998.0374 -3.1438063 -2.1212263 -6.7222424 -0.58795029 -1998.0374 0 1261600 -1998.0374 -1998.0374 0.27338746 -0.052716341 0.26319691 0.60968182 -1998.0374 0 1261700 -1998.0374 -1998.0374 -0.007613217 -0.0056092396 -0.015162666 -0.0020677448 -1998.0374 0 1261800 -1998.0374 -1998.0374 -0.0013333706 -0.008115956 0.0081634374 -0.0040475932 -1998.0374 0 1261877 -1998.0374 -1998.0374 1.8286778e-06 0.00042301754 -0.00045143423 3.390272e-05 -1998.0374 0 Loop time of 2.65841 on 1 procs for 710 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.00492878 -1998.03735773 -1998.03735773 Force two-norm initial, final = 10.652 6.14148e-07 Force max component initial, final = 9.74873 3.24907e-07 Final line search alpha, max atom move = 1 3.24907e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9004 | 1.9004 | 1.9004 | 0.0 | 71.49 Neigh | 0.37376 | 0.37376 | 0.37376 | 0.0 | 14.06 Comm | 0.16821 | 0.16821 | 0.16821 | 0.0 | 6.33 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.03 Other | | 0.2151 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 194 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261877 -1997.5459 -1997.5459 3589.3666 -1747.9253 2225.9625 10290.062 -1997.5459 0 1261900 -1997.5629 -1997.5629 -318.36859 -415.54763 -243.05032 -296.50782 -1997.5629 0 1262000 -1997.5645 -1997.5645 -44.929547 -98.024304 11.341648 -48.105985 -1997.5645 0 1262100 -1997.5646 -1997.5646 -10.01792 6.4110548 -35.960953 -0.50386334 -1997.5646 0 1262200 -1997.5646 -1997.5646 -4.5353577 -4.0903678 -3.9833618 -5.5323436 -1997.5646 0 1262300 -1997.5646 -1997.5646 -0.098111079 -1.8066885 1.0268022 0.48555297 -1997.5646 0 1262381 -1997.5646 -1997.5646 0.171597 0.40827919 -0.17520417 0.281716 -1997.5646 0 Loop time of 1.89365 on 1 procs for 504 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.54586041 -1997.56457051 -1997.56457051 Force two-norm initial, final = 8.06693 0.000396544 Force max component initial, final = 7.40622 0.000293923 Final line search alpha, max atom move = 1 0.000293923 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3729 | 1.3729 | 1.3729 | 0.0 | 72.50 Neigh | 0.31225 | 0.31225 | 0.31225 | 0.0 | 16.49 Comm | 0.075401 | 0.075401 | 0.075401 | 0.0 | 3.98 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.03 Other | | 0.1324 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 156 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262381 -1997.2489 -1997.2489 2214.1283 -1295.3755 1353.8709 6583.8895 -1997.2489 0 1262400 -1997.2556 -1997.2556 120.17888 1970.1322 -1720.6825 111.08696 -1997.2556 0 1262500 -1997.2567 -1997.2567 -4.2073042 -14.252477 43.803947 -42.173382 -1997.2567 0 1262600 -1997.2567 -1997.2567 21.980818 55.028306 -5.8342443 16.748394 -1997.2567 0 1262700 -1997.2567 -1997.2567 -4.5824259 -3.4101627 -2.513628 -7.8234868 -1997.2567 0 1262800 -1997.2567 -1997.2567 -0.33382696 -1.9335495 2.003274 -1.0712053 -1997.2567 0 1262900 -1997.2567 -1997.2567 -0.1425405 0.13498578 -0.3385758 -0.22403146 -1997.2567 0 1263000 -1997.2567 -1997.2567 0.17165442 0.096477974 0.24011664 0.17836865 -1997.2567 0 1263100 -1997.2567 -1997.2567 -0.014292319 0.13691591 0.049193686 -0.22898655 -1997.2567 0 1263200 -1997.2567 -1997.2567 -0.00012992761 -0.00032906035 -0.0007566547 0.00069593222 -1997.2567 0 1263300 -1997.2567 -1997.2567 -1.1979089e-06 1.485698e-06 -1.8481212e-06 -3.2313035e-06 -1997.2567 0 1263400 -1997.2567 -1997.2567 -1.0772112e-08 -3.1421055e-08 1.2804997e-07 -1.2894525e-07 -1997.2567 0 1263426 -1997.2567 -1997.2567 8.4874288e-08 6.8204224e-08 1.1486559e-07 7.1553054e-08 -1997.2567 0 Loop time of 3.66664 on 1 procs for 1045 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.24888387 -1997.25674304 -1997.25674304 Force two-norm initial, final = 5.17751 1.17633e-10 Force max component initial, final = 4.73961 8.26982e-11 Final line search alpha, max atom move = 1 8.26982e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9303 | 2.9303 | 2.9303 | 0.0 | 79.92 Neigh | 0.3153 | 0.3153 | 0.3153 | 0.0 | 8.60 Comm | 0.17402 | 0.17402 | 0.17402 | 0.0 | 4.75 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.03 Other | | 0.2456 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 136 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 : 1263426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263426 -1997.1173 -1997.1173 1043.5276 -474.97184 613.57243 2991.9823 -1997.1173 0 1263500 -1997.1189 -1997.1189 -74.44421 -98.896131 -115.6499 -8.7865985 -1997.1189 0 1263600 -1997.1189 -1997.1189 2.628112 0.77722355 5.8510223 1.2560903 -1997.1189 0 1263700 -1997.1189 -1997.1189 0.43179926 2.5832976 -3.4904274 2.2025276 -1997.1189 0 1263800 -1997.1189 -1997.1189 0.55473477 -0.033660074 1.0661528 0.63171158 -1997.1189 0 1263897 -1997.1189 -1997.1189 0.00061578721 -0.0054244142 -0.0072167758 0.014488552 -1997.1189 0 Loop time of 1.70323 on 1 procs for 471 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.11725167 -1997.11888033 -1997.11888033 Force two-norm initial, final = 2.33714 2.57676e-05 Force max component initial, final = 2.15412 1.04312e-05 Final line search alpha, max atom move = 1 1.04312e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3256 | 1.3256 | 1.3256 | 0.0 | 77.83 Neigh | 0.21922 | 0.21922 | 0.21922 | 0.0 | 12.87 Comm | 0.064365 | 0.064365 | 0.064365 | 0.0 | 3.78 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.03 Other | | 0.09345 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 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 : 1263897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263897 -1997.1509 -1997.1509 -222.85009 110.69258 -129.05311 -650.18975 -1997.1509 0 1263900 -1997.1509 -1997.1509 54.302777 -558.00109 116.64325 604.26617 -1997.1509 0 1264000 -1997.151 -1997.151 -0.1657547 -10.175086 22.600724 -12.922902 -1997.151 0 1264100 -1997.151 -1997.151 0.13179714 0.31712111 0.15133863 -0.073068335 -1997.151 0 1264200 -1997.151 -1997.151 0.22782548 0.36652186 -0.21934871 0.53630329 -1997.151 0 1264300 -1997.151 -1997.151 0.23455334 0.25813038 0.33926262 0.10626704 -1997.151 0 1264400 -1997.151 -1997.151 -0.0038919976 -0.0067588892 0.00014761165 -0.0050647153 -1997.151 0 1264500 -1997.151 -1997.151 0.00059558616 0.0001727411 0.00090526806 0.00070874932 -1997.151 0 1264600 -1997.151 -1997.151 -0.00014968891 -0.00031236864 -0.00043895308 0.000302255 -1997.151 0 1264669 -1997.151 -1997.151 6.5336321e-06 -2.6438606e-06 1.6941081e-05 5.3036755e-06 -1997.151 0 Loop time of 2.62689 on 1 procs for 772 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.15091792 -1997.15099432 -1997.15099432 Force two-norm initial, final = 0.507263 1.29714e-08 Force max component initial, final = 0.46814 1.21975e-08 Final line search alpha, max atom move = 1 1.21975e-08 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1769 | 2.1769 | 2.1769 | 0.0 | 82.87 Neigh | 0.10664 | 0.10664 | 0.10664 | 0.0 | 4.06 Comm | 0.069825 | 0.069825 | 0.069825 | 0.0 | 2.66 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.03 Other | | 0.2724 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 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 : 1264669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264669 -1997.3505 -1997.3505 -1479.8525 695.23219 -873.60604 -4261.1836 -1997.3505 0 1264700 -1997.3536 -1997.3536 -107.87271 -149.77909 2.1055045 -175.94454 -1997.3536 0 1264800 -1997.3538 -1997.3538 4.8517493 -28.985856 17.943517 25.597586 -1997.3538 0 1264900 -1997.3538 -1997.3538 -0.63357697 -0.75363347 -0.63889762 -0.5081998 -1997.3538 0 1265000 -1997.3538 -1997.3538 0.60767283 0.77237634 0.47685052 0.57379163 -1997.3538 0 1265100 -1997.3538 -1997.3538 -0.036447028 -0.00061341284 -0.0084746716 -0.100253 -1997.3538 0 1265130 -1997.3538 -1997.3538 -0.0016981059 -0.0064640007 0.0024323034 -0.0010626205 -1997.3538 0 Loop time of 1.61363 on 1 procs for 461 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 = -1997.35053214 -1997.35384555 -1997.35384555 Force two-norm initial, final = 3.32385 9.04587e-06 Force max component initial, final = 3.06804 4.65362e-06 Final line search alpha, max atom move = 1 4.65362e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1089 | 1.1089 | 1.1089 | 0.0 | 68.72 Neigh | 0.25241 | 0.25241 | 0.25241 | 0.0 | 15.64 Comm | 0.11211 | 0.11211 | 0.11211 | 0.0 | 6.95 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.03 Other | | 0.1395 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62557 ave 62557 max 62557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62557 Ave neighs/atom = 539.284 Neighbor list builds = 109 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265130 -1997.7149 -1997.7149 -2458.4933 1429.7452 -1414.6952 -7390.5298 -1997.7149 0 1265200 -1997.7254 -1997.7254 -46.918445 -104.34662 -29.987849 -6.4208714 -1997.7254 0 1265300 -1997.7256 -1997.7256 11.270721 22.552761 -0.18126746 11.44067 -1997.7256 0 1265400 -1997.7256 -1997.7256 13.336035 -16.081348 42.432645 13.656808 -1997.7256 0 1265500 -1997.7256 -1997.7256 0.53450803 0.27624015 0.5945307 0.73275322 -1997.7256 0 1265600 -1997.7256 -1997.7256 0.37217846 0.10937461 0.70488042 0.30228036 -1997.7256 0 1265700 -1997.7256 -1997.7256 0.0067184964 0.01467953 0.0009203261 0.0045556333 -1997.7256 0 1265800 -1997.7256 -1997.7256 0.00012319491 0.00018536734 8.4101907e-05 0.00010011549 -1997.7256 0 1265900 -1997.7256 -1997.7256 3.2272426e-07 -6.6180606e-08 7.1056716e-07 3.2378623e-07 -1997.7256 0 1266000 -1997.7256 -1997.7256 1.5513068e-07 1.5660698e-07 4.6858011e-08 2.6192706e-07 -1997.7256 0 1266032 -1997.7256 -1997.7256 -2.8957778e-09 -1.7606458e-08 -5.0255112e-08 5.9174237e-08 -1997.7256 0 Loop time of 2.97276 on 1 procs for 902 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 = -1997.71494943 -1997.72564188 -1997.72564188 Force two-norm initial, final = 5.79785 1.02032e-10 Force max component initial, final = 5.32073 4.26025e-11 Final line search alpha, max atom move = 1 4.26025e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4023 | 2.4023 | 2.4023 | 0.0 | 80.81 Neigh | 0.29608 | 0.29608 | 0.29608 | 0.0 | 9.96 Comm | 0.055686 | 0.055686 | 0.055686 | 0.0 | 1.87 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.03 Other | | 0.2176 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62517 ave 62517 max 62517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62517 Ave neighs/atom = 538.94 Neighbor list builds = 126 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 : 1266032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266032 -1998.2373 -1998.2373 -3661.7196 1864.7241 -2254.6453 -10595.238 -1998.2373 0 1266100 -1998.2589 -1998.2589 132.39186 513.00599 490.02774 -605.85816 -1998.2589 0 1266200 -1998.2593 -1998.2593 11.794855 25.467361 -2.2286497 12.145854 -1998.2593 0 1266300 -1998.2594 -1998.2594 1.8654774 3.992316 -4.1756347 5.7797508 -1998.2594 0 1266400 -1998.2594 -1998.2594 -2.699373 3.8905354 -7.6589185 -4.329736 -1998.2594 0 1266500 -1998.2594 -1998.2594 -0.18192384 0.60564546 -0.99853716 -0.15287981 -1998.2594 0 1266600 -1998.2594 -1998.2594 -0.011218914 0.02255118 0.080152052 -0.13635997 -1998.2594 0 1266700 -1998.2594 -1998.2594 -0.0047055664 -0.010766022 -0.02040131 0.017050632 -1998.2594 0 1266800 -1998.2594 -1998.2594 -7.8038982e-06 -6.3107143e-06 -1.3331003e-05 -3.7699767e-06 -1998.2594 0 1266808 -1998.2594 -1998.2594 -2.2616262e-07 -2.9796395e-07 -3.6268665e-07 -1.7837268e-08 -1998.2594 0 Loop time of 3.10334 on 1 procs for 776 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.23733727 -1998.25935448 -1998.25935448 Force two-norm initial, final = 8.31093 9.832e-10 Force max component initial, final = 7.62686 2.61029e-10 Final line search alpha, max atom move = 1 2.61029e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3992 | 2.3992 | 2.3992 | 0.0 | 77.31 Neigh | 0.30889 | 0.30889 | 0.30889 | 0.0 | 9.95 Comm | 0.073252 | 0.073252 | 0.073252 | 0.0 | 2.36 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.03 Other | | 0.3209 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 Neighbor list builds = 134 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 : 1266808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266808 -1998.9042 -1998.9042 -4611.1426 2429.3547 -2977.5529 -13285.23 -1998.9042 0 1266900 -1998.9393 -1998.9393 -194.23783 -42.462886 -66.222293 -474.02831 -1998.9393 0 1267000 -1998.9394 -1998.9394 -13.286989 -32.555756 -11.300813 3.9956026 -1998.9394 0 1267100 -1998.9395 -1998.9395 -2.738203 9.9539329 -5.3665765 -12.801966 -1998.9395 0 1267200 -1998.9395 -1998.9395 1.3340222 1.7452521 3.2032223 -0.94640773 -1998.9395 0 1267300 -1998.9395 -1998.9395 0.18610059 0.10723308 0.30928306 0.14178562 -1998.9395 0 1267400 -1998.9395 -1998.9395 -0.027809851 -0.015222208 -0.089373123 0.021165778 -1998.9395 0 1267500 -1998.9395 -1998.9395 -4.6790411e-05 -0.021955899 0.028925498 -0.0071099698 -1998.9395 0 1267600 -1998.9395 -1998.9395 -4.7397745e-06 4.073073e-06 -7.4360163e-06 -1.085638e-05 -1998.9395 0 1267700 -1998.9395 -1998.9395 2.3705929e-07 3.7613051e-07 -3.7151548e-08 3.7219892e-07 -1998.9395 0 1267769 -1998.9395 -1998.9395 -7.2699405e-09 -2.6708009e-08 -1.6621603e-08 2.1519791e-08 -1998.9395 0 Loop time of 3.42768 on 1 procs for 961 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.90420944 -1998.93945776 -1998.93945776 Force two-norm initial, final = 10.455 3.86153e-11 Force max component initial, final = 9.56126 1.92153e-11 Final line search alpha, max atom move = 1 1.92153e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4776 | 2.4776 | 2.4776 | 0.0 | 72.28 Neigh | 0.41427 | 0.41427 | 0.41427 | 0.0 | 12.09 Comm | 0.11445 | 0.11445 | 0.11445 | 0.0 | 3.34 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.03 Other | | 0.4201 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 150 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267769 -1999.6886 -1999.6886 -5284.9884 2884.9322 -3629.8011 -15110.096 -1999.6886 0 1267800 -1999.7325 -1999.7325 -811.86395 -1464.4814 -337.9766 -633.13385 -1999.7325 0 1267900 -1999.7362 -1999.7362 -189.25282 -172.65841 -70.120788 -324.97926 -1999.7362 0 1268000 -1999.7363 -1999.7363 18.518597 -26.303808 47.779603 34.079997 -1999.7363 0 1268100 -1999.7363 -1999.7363 1.3686988 -2.3345301 6.0987144 0.34191205 -1999.7363 0 1268200 -1999.7363 -1999.7363 0.96903139 -0.024872767 -0.065954297 2.9979212 -1999.7363 0 1268300 -1999.7363 -1999.7363 0.43894815 0.44552894 2.7034863 -1.8321708 -1999.7363 0 1268400 -1999.7363 -1999.7363 0.0052548889 0.00010545755 0.0064134912 0.0092457179 -1999.7363 0 1268500 -1999.7363 -1999.7363 -0.00017160391 -0.00013644317 -0.00019396247 -0.00018440609 -1999.7363 0 1268566 -1999.7363 -1999.7363 2.4932805e-06 1.7751099e-06 2.6123366e-06 3.0923949e-06 -1999.7363 0 Loop time of 2.86743 on 1 procs for 797 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 = -1999.68862424 -1999.73629328 -1999.73629328 Force two-norm initial, final = 11.9605 3.19379e-09 Force max component initial, final = 10.8718 2.22509e-09 Final line search alpha, max atom move = 1 2.22509e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9529 | 1.9529 | 1.9529 | 0.0 | 68.11 Neigh | 0.4551 | 0.4551 | 0.4551 | 0.0 | 15.87 Comm | 0.139 | 0.139 | 0.139 | 0.0 | 4.85 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.03 Other | | 0.3194 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 220 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268566 -2000.5394 -2000.5394 -5602.3779 3507.2154 -4185.2694 -16129.08 -2000.5394 0 1268600 -2000.5892 -2000.5892 382.89987 362.58691 169.08004 617.03265 -2000.5892 0 1268700 -2000.5937 -2000.5937 50.114754 80.569887 36.580795 33.19358 -2000.5937 0 1268800 -2000.5938 -2000.5938 -40.719984 -64.833484 -127.36853 70.042061 -2000.5938 0 1268900 -2000.5938 -2000.5938 -10.355916 -17.972824 19.446037 -32.540963 -2000.5938 0 1269000 -2000.5938 -2000.5938 8.2509878 0.5058301 9.4431623 14.803971 -2000.5938 0 1269100 -2000.5938 -2000.5938 1.524287 -1.3870778 2.6415717 3.3183673 -2000.5938 0 1269200 -2000.5938 -2000.5938 1.3649782 2.5183872 -1.4021301 2.9786775 -2000.5938 0 1269300 -2000.5938 -2000.5938 -0.035851952 -0.040642222 -0.044280288 -0.022633347 -2000.5938 0 1269400 -2000.5938 -2000.5938 -0.013690472 -0.023990317 -0.011766458 -0.0053146406 -2000.5938 0 1269500 -2000.5938 -2000.5938 -2.0207165e-05 -3.2397953e-05 -1.8883861e-05 -9.3396807e-06 -2000.5938 0 1269600 -2000.5938 -2000.5938 1.5900028e-07 -2.1446704e-07 -3.0396918e-08 7.218648e-07 -2000.5938 0 1269700 -2000.5938 -2000.5938 3.1006338e-07 1.4917039e-07 4.7982077e-07 3.0119898e-07 -2000.5938 0 1269800 -2000.5938 -2000.5938 -1.4176166e-07 -4.142022e-08 -3.8453746e-07 6.7270895e-10 -2000.5938 0 1269825 -2000.5938 -2000.5938 -1.2112783e-08 -2.0168502e-08 -3.7275429e-08 2.1105583e-08 -2000.5938 0 Loop time of 5.34036 on 1 procs for 1259 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.53937599 -2000.59378819 -2000.59378819 Force two-norm initial, final = 12.8709 4.0684e-11 Force max component initial, final = 11.6016 2.6806e-11 Final line search alpha, max atom move = 1 2.6806e-11 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2315 | 4.2315 | 4.2315 | 0.0 | 79.24 Neigh | 0.36371 | 0.36371 | 0.36371 | 0.0 | 6.81 Comm | 0.1948 | 0.1948 | 0.1948 | 0.0 | 3.65 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.01 Modify | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 0.03 Other | | 0.5486 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62589 ave 62589 max 62589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62589 Ave neighs/atom = 539.56 Neighbor list builds = 184 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269825 -2001.364 -2001.364 -5196.1714 4118.1079 -4627.9407 -15078.682 -2001.364 0 1269900 -2001.4125 -2001.4125 261.10158 673.561 432.01192 -322.26817 -2001.4125 0 1270000 -2001.4135 -2001.4135 44.967513 21.832349 6.535628 106.53456 -2001.4135 0 1270100 -2001.4135 -2001.4135 -2.0571871 -2.6117223 -3.5687835 0.0089444529 -2001.4135 0 1270200 -2001.4135 -2001.4135 -1.5132659 -2.2276936 -1.3957872 -0.9163169 -2001.4135 0 1270300 -2001.4135 -2001.4135 -0.094610797 -0.087201215 -0.4036719 0.20704073 -2001.4135 0 1270400 -2001.4135 -2001.4135 -0.060527229 -0.0065425466 0.12497562 -0.30001476 -2001.4135 0 1270500 -2001.4135 -2001.4135 -0.13134542 -0.18433486 -0.040571683 -0.16912972 -2001.4135 0 1270600 -2001.4135 -2001.4135 0.0061774236 0.0090902701 0.00016277309 0.0092792277 -2001.4135 0 1270613 -2001.4135 -2001.4135 -0.010190126 0.036743156 -0.037579835 -0.029733698 -2001.4135 0 Loop time of 2.96425 on 1 procs for 788 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.36402511 -2001.4135246 -2001.4135246 Force two-norm initial, final = 12.3169 4.36485e-05 Force max component initial, final = 10.8427 2.70183e-05 Final line search alpha, max atom move = 1 2.70183e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1734 | 2.1734 | 2.1734 | 0.0 | 73.32 Neigh | 0.36938 | 0.36938 | 0.36938 | 0.0 | 12.46 Comm | 0.11128 | 0.11128 | 0.11128 | 0.0 | 3.75 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.013051 | 0.013051 | 0.013051 | 0.0 | 0.44 Other | | 0.2969 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62581 ave 62581 max 62581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62581 Ave neighs/atom = 539.491 Neighbor list builds = 160 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270613 -2002.0204 -2002.0204 -4141.0773 4453.7953 -4906.4087 -11970.618 -2002.0204 0 1270700 -2002.0509 -2002.0509 1.2091856 -110.33184 -5.1562484 119.11565 -2002.0509 0 1270800 -2002.0511 -2002.0511 -3.9491512 6.393846 -28.971423 10.730123 -2002.0511 0 1270900 -2002.0511 -2002.0511 -0.69608196 -0.42699422 -0.45322818 -1.2080235 -2002.0511 0 1271000 -2002.0511 -2002.0511 0.20999125 0.26592354 -0.042040809 0.40609101 -2002.0511 0 1271100 -2002.0511 -2002.0511 0.086830441 0.074960647 0.13092268 0.054607996 -2002.0511 0 1271200 -2002.0511 -2002.0511 -0.00070489893 0.0019871696 -0.0018730854 -0.002228781 -2002.0511 0 1271294 -2002.0511 -2002.0511 4.6071098e-05 0.00010228479 1.5947318e-05 1.9981189e-05 -2002.0511 0 Loop time of 2.81833 on 1 procs for 681 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.02035211 -2002.05106384 -2002.05106384 Force two-norm initial, final = 10.2792 7.71038e-08 Force max component initial, final = 8.60539 7.34996e-08 Final line search alpha, max atom move = 1 7.34996e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1731 | 2.1731 | 2.1731 | 0.0 | 77.11 Neigh | 0.29936 | 0.29936 | 0.29936 | 0.0 | 10.62 Comm | 0.12661 | 0.12661 | 0.12661 | 0.0 | 4.49 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.03 Other | | 0.2183 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 142 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271294 -2002.3232 -2002.3232 -1789.9338 4791.8132 -4715.803 -5445.8117 -2002.3232 0 1271300 -2002.3279 -2002.3279 -2592.6499 -3172.5931 -2917.3811 -1687.9756 -2002.3279 0 1271400 -2002.33 -2002.33 -40.665071 -91.634291 19.96499 -50.325913 -2002.33 0 1271500 -2002.33 -2002.33 -0.96882165 -6.4537251 -16.038346 19.585606 -2002.33 0 1271600 -2002.33 -2002.33 0.0033113529 -1.4632854 1.1567758 0.31644369 -2002.33 0 1271700 -2002.33 -2002.33 -0.04451425 0.37466936 -0.1347474 -0.37346472 -2002.33 0 1271800 -2002.33 -2002.33 0.0096244059 0.087110295 0.037806654 -0.096043731 -2002.33 0 1271900 -2002.33 -2002.33 0.00013143336 -0.000388252 -4.6129425e-05 0.00082868151 -2002.33 0 1272000 -2002.33 -2002.33 -6.023425e-05 -3.125959e-05 -4.2853297e-05 -0.00010658986 -2002.33 0 1272100 -2002.33 -2002.33 -1.623703e-07 -6.7976513e-08 -2.8807186e-07 -1.3106251e-07 -2002.33 0 1272149 -2002.33 -2002.33 -6.3188244e-08 -1.3589303e-07 -1.611176e-07 1.0744589e-07 -2002.33 0 Loop time of 3.3289 on 1 procs for 855 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.32322976 -2002.3300043 -2002.3300043 Force two-norm initial, final = 6.36723 1.81387e-10 Force max component initial, final = 3.91404 1.15808e-10 Final line search alpha, max atom move = 1 1.15808e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.681 | 2.681 | 2.681 | 0.0 | 80.54 Neigh | 0.23915 | 0.23915 | 0.23915 | 0.0 | 7.18 Comm | 0.11533 | 0.11533 | 0.11533 | 0.0 | 3.46 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.03 Other | | 0.2921 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 130 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272149 -2002.1044 -2002.1044 1606.8654 4750.2189 -4057.3493 4127.7267 -2002.1044 0 1272200 -2002.1081 -2002.1081 168.35483 293.37172 -312.68534 524.37812 -2002.1081 0 1272300 -2002.1082 -2002.1082 -3.4117491 -5.0969167 -1.9473928 -3.1909378 -2002.1082 0 1272400 -2002.1082 -2002.1082 0.19030592 0.2911245 0.40689043 -0.12709717 -2002.1082 0 1272500 -2002.1082 -2002.1082 0.28890015 0.28742148 0.57919633 8.2658748e-05 -2002.1082 0 1272600 -2002.1082 -2002.1082 -0.064115862 -0.65370941 -0.27677856 0.73814038 -2002.1082 0 1272700 -2002.1082 -2002.1082 0.039406796 0.078782649 0.041064845 -0.0016271075 -2002.1082 0 1272800 -2002.1082 -2002.1082 0.014710258 0.016691816 0.013895265 0.013543692 -2002.1082 0 1272900 -2002.1082 -2002.1082 0.00060840341 -2.2844562e-05 0.0011948968 0.00065315802 -2002.1082 0 1273000 -2002.1082 -2002.1082 2.2969011e-07 2.9311999e-07 2.1078403e-07 1.8516633e-07 -2002.1082 0 1273066 -2002.1082 -2002.1082 1.6710272e-07 -7.2009938e-08 -1.6540369e-08 5.8985848e-07 -2002.1082 0 Loop time of 2.96426 on 1 procs for 917 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.1044453 -2002.10820759 -2002.10820759 Force two-norm initial, final = 5.48039 4.29861e-10 Force max component initial, final = 3.4138 4.23904e-10 Final line search alpha, max atom move = 1 4.23904e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4252 | 2.4252 | 2.4252 | 0.0 | 81.82 Neigh | 0.17975 | 0.17975 | 0.17975 | 0.0 | 6.06 Comm | 0.10703 | 0.10703 | 0.10703 | 0.0 | 3.61 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.04 Other | | 0.2509 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 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 : 1273066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273066 -2001.3166 -2001.3166 5447.0421 4211.5284 -3005.8964 15135.494 -2001.3166 0 1273100 -2001.3565 -2001.3565 -476.536 -651.53231 -144.1533 -633.92239 -2001.3565 0 1273200 -2001.3594 -2001.3594 -8.7653397 26.986375 160.95651 -214.2389 -2001.3594 0 1273300 -2001.3595 -2001.3595 -21.223457 -76.564343 27.77787 -14.883899 -2001.3595 0 1273400 -2001.3595 -2001.3595 -21.300632 -12.312007 -59.636701 8.046812 -2001.3595 0 1273500 -2001.3595 -2001.3595 -0.81396068 -3.4623093 1.4254621 -0.40503487 -2001.3595 0 1273600 -2001.3595 -2001.3595 0.13612061 0.034033001 0.25274803 0.12158079 -2001.3595 0 1273700 -2001.3595 -2001.3595 0.032038733 0.032377363 0.080355666 -0.016616829 -2001.3595 0 1273800 -2001.3595 -2001.3595 0.00069070977 0.001050736 -0.0077263063 0.0087476996 -2001.3595 0 1273827 -2001.3595 -2001.3595 -0.00087484229 -0.00017643423 -0.0014875984 -0.0009604943 -2001.3595 0 Loop time of 3.14302 on 1 procs for 761 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.31659187 -2001.35949398 -2001.35949398 Force two-norm initial, final = 12.109 1.86394e-06 Force max component initial, final = 10.8781 1.06953e-06 Final line search alpha, max atom move = 1 1.06953e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2162 | 2.2162 | 2.2162 | 0.0 | 70.51 Neigh | 0.53931 | 0.53931 | 0.53931 | 0.0 | 17.16 Comm | 0.10425 | 0.10425 | 0.10425 | 0.0 | 3.32 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.03 Other | | 0.2822 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 191 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273827 -2000.0864 -2000.0864 8830.3353 3309.1312 -1803.2977 24985.172 -2000.0864 0 1273900 -2000.1947 -2000.1947 -40.855993 -75.64725 -160.2511 113.33038 -2000.1947 0 1274000 -2000.1958 -2000.1958 -22.854601 -34.133965 8.8486724 -43.278512 -2000.1958 0 1274100 -2000.1959 -2000.1959 -21.149874 1.2016331 -60.30046 -4.3507933 -2000.1959 0 1274200 -2000.1959 -2000.1959 1.5680822 1.857255 1.2577553 1.5892365 -2000.1959 0 1274300 -2000.1959 -2000.1959 -0.069966917 -1.2341023 -0.35970361 1.3839051 -2000.1959 0 1274400 -2000.1959 -2000.1959 0.67535503 0.89139495 1.4743442 -0.33967401 -2000.1959 0 1274433 -2000.1959 -2000.1959 0.14813406 -0.025243095 -0.055235193 0.52488045 -2000.1959 0 Loop time of 2.24913 on 1 procs for 606 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 = -2000.08644227 -2000.1958739 -2000.1958739 Force two-norm initial, final = 19.1973 0.000499629 Force max component initial, final = 17.9617 0.000377301 Final line search alpha, max atom move = 1 0.000377301 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6194 | 1.6194 | 1.6194 | 0.0 | 72.00 Neigh | 0.31784 | 0.31784 | 0.31784 | 0.0 | 14.13 Comm | 0.04957 | 0.04957 | 0.04957 | 0.0 | 2.20 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.03 Other | | 0.2614 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 196 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274433 -1998.6353 -1998.6353 10795.098 1856.2591 -959.17244 31488.207 -1998.6353 0 1274500 -1998.7961 -1998.7961 16.232882 51.437097 222.21673 -224.95518 -1998.7961 0 1274600 -1998.8 -1998.8 -58.681883 13.787856 -196.36095 6.5274413 -1998.8 0 1274700 -1998.8 -1998.8 -21.234441 -20.038522 -49.639301 5.9745012 -1998.8 0 1274800 -1998.8 -1998.8 0.5925574 -3.7267591 9.2922836 -3.7878523 -1998.8 0 1274900 -1998.8 -1998.8 0.0081209805 -0.13885978 0.051861892 0.11136082 -1998.8 0 1274925 -1998.8 -1998.8 0.08348149 0.22272537 0.066109921 -0.038390824 -1998.8 0 Loop time of 2.44226 on 1 procs for 492 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.63528224 -1998.80002463 -1998.80002463 Force two-norm initial, final = 23.9709 0.000208579 Force max component initial, final = 22.6458 0.000160278 Final line search alpha, max atom move = 1 0.000160278 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5525 | 1.5525 | 1.5525 | 0.0 | 63.57 Neigh | 0.42201 | 0.42201 | 0.42201 | 0.0 | 17.28 Comm | 0.19831 | 0.19831 | 0.19831 | 0.0 | 8.12 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.03 Other | | 0.2687 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 162 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274925 -1997.1544 -1997.1544 11446.207 552.62778 -168.65212 33954.645 -1997.1544 0 1275000 -1997.3388 -1997.3388 -183.81054 -244.81239 139.04584 -445.66508 -1997.3388 0 1275100 -1997.3411 -1997.3411 -83.523039 -68.771956 -29.602955 -152.19421 -1997.3411 0 1275200 -1997.3412 -1997.3412 -12.067386 -7.9178059 -20.234682 -8.0496714 -1997.3412 0 1275300 -1997.3412 -1997.3412 -4.8897184 0.68185572 -5.018821 -10.33219 -1997.3412 0 1275400 -1997.3412 -1997.3412 -1.2254772 -1.229625 -0.9188729 -1.5279338 -1997.3412 0 1275500 -1997.3412 -1997.3412 -0.049027545 -0.75892727 0.057875441 0.5539692 -1997.3412 0 1275600 -1997.3412 -1997.3412 0.013409125 0.057961716 -0.0052726382 -0.012461703 -1997.3412 0 1275700 -1997.3412 -1997.3412 -0.0019386667 -0.0012883489 -0.0025018704 -0.0020257808 -1997.3412 0 1275798 -1997.3412 -1997.3412 8.9968117e-08 3.1644446e-06 -2.447003e-06 -4.4753718e-07 -1997.3412 0 Loop time of 4.08173 on 1 procs for 873 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.15437967 -1997.34120262 -1997.34120262 Force two-norm initial, final = 25.7899 3.01817e-09 Force max component initial, final = 24.4319 2.2785e-09 Final line search alpha, max atom move = 1 2.2785e-09 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7385 | 2.7385 | 2.7385 | 0.0 | 67.09 Neigh | 0.65265 | 0.65265 | 0.65265 | 0.0 | 15.99 Comm | 0.1969 | 0.1969 | 0.1969 | 0.0 | 4.82 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.03 Other | | 0.4923 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 239 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275798 -1995.7583 -1995.7583 11164.842 -384.55631 237.60762 33641.474 -1995.7583 0 1275800 -1995.7722 -1995.7722 1660.9323 5813.5922 5831.3215 -6662.1168 -1995.7722 0 1275900 -1995.9375 -1995.9375 -85.251763 -190.25917 -79.56732 14.071199 -1995.9375 0 1276000 -1995.9379 -1995.9379 -15.897873 -11.491855 -25.72365 -10.478113 -1995.9379 0 1276100 -1995.938 -1995.938 -1.8849143 6.1884141 -9.1144945 -2.7286625 -1995.938 0 1276200 -1995.938 -1995.938 -0.39922901 -0.78183578 0.23415712 -0.65000836 -1995.938 0 1276300 -1995.938 -1995.938 -0.025346029 -0.53239385 0.045079194 0.41127657 -1995.938 0 1276400 -1995.938 -1995.938 -0.034724668 -0.043334945 -0.019904521 -0.040934538 -1995.938 0 1276500 -1995.938 -1995.938 0.0010137421 0.0016856178 0.001041505 0.00031410348 -1995.938 0 1276600 -1995.938 -1995.938 -8.9851054e-07 -1.0011068e-06 -6.1697276e-07 -1.0774521e-06 -1995.938 0 1276654 -1995.938 -1995.938 4.6244885e-07 -2.0428258e-07 9.0595343e-07 6.8567571e-07 -1995.938 0 Loop time of 3.66481 on 1 procs for 856 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.75825736 -1995.9379615 -1995.9379615 Force two-norm initial, final = 25.5245 8.38726e-10 Force max component initial, final = 24.2199 6.52559e-10 Final line search alpha, max atom move = 1 6.52559e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.668 | 2.668 | 2.668 | 0.0 | 72.80 Neigh | 0.48139 | 0.48139 | 0.48139 | 0.0 | 13.14 Comm | 0.16439 | 0.16439 | 0.16439 | 0.0 | 4.49 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.03 Other | | 0.3497 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 164 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276654 -1994.501 -1994.501 10305.738 -1045.6873 454.01844 31508.882 -1994.501 0 1276700 -1994.65 -1994.65 432.79949 575.84434 552.31205 170.24208 -1994.65 0 1276800 -1994.6567 -1994.6567 -4.7178632 -18.948406 11.675927 -6.8811099 -1994.6567 0 1276900 -1994.6567 -1994.6567 18.758213 8.5624768 47.894614 -0.1824529 -1994.6567 0 1277000 -1994.6568 -1994.6568 0.22385945 -0.23126907 -0.26560019 1.1684476 -1994.6568 0 1277100 -1994.6568 -1994.6568 0.30631334 0.2347031 0.10390455 0.58033237 -1994.6568 0 1277111 -1994.6568 -1994.6568 -0.035953063 -0.079659048 -0.011504655 -0.016695485 -1994.6568 0 Loop time of 2.00593 on 1 procs for 457 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.50100421 -1994.65675047 -1994.65675047 Force two-norm initial, final = 23.8875 0.000107249 Force max component initial, final = 22.6972 5.74184e-05 Final line search alpha, max atom move = 1 5.74184e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2841 | 1.2841 | 1.2841 | 0.0 | 64.02 Neigh | 0.48483 | 0.48483 | 0.48483 | 0.0 | 24.17 Comm | 0.076537 | 0.076537 | 0.076537 | 0.0 | 3.82 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.03 Other | | 0.1598 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 173 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277111 -1995.0016 -1995.0016 -2464.5379 -575.12858 812.91578 -7631.4009 -1995.0016 0 1277200 -1995.0126 -1995.0126 -78.092923 -95.094875 -51.269983 -87.913912 -1995.0126 0 1277300 -1995.0128 -1995.0128 -7.0278622 -7.4225193 -6.0762906 -7.5847768 -1995.0128 0 1277400 -1995.0128 -1995.0128 2.0042353 3.0590541 -1.5392642 4.4929159 -1995.0128 0 1277500 -1995.0128 -1995.0128 1.0907436 7.9855598 -3.009856 -1.7034729 -1995.0128 0 1277600 -1995.0128 -1995.0128 -0.083497275 -0.10900162 -0.21571067 0.074220458 -1995.0128 0 1277700 -1995.0128 -1995.0128 0.044619777 0.039755839 0.0017005457 0.092402945 -1995.0128 0 1277717 -1995.0128 -1995.0128 -0.045149117 -0.044955856 -0.05001471 -0.040476786 -1995.0128 0 Loop time of 2.19966 on 1 procs for 606 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 = -1995.00162146 -1995.01276189 -1995.01276189 Force two-norm initial, final = 5.83052 5.73479e-05 Force max component initial, final = 5.50022 3.60412e-05 Final line search alpha, max atom move = 1 3.60412e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5353 | 1.5353 | 1.5353 | 0.0 | 69.80 Neigh | 0.37344 | 0.37344 | 0.37344 | 0.0 | 16.98 Comm | 0.13626 | 0.13626 | 0.13626 | 0.0 | 6.19 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.03 Other | | 0.1539 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 142 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 : 1277717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277717 -1993.7659 -1993.7659 9142.1163 -1362.1803 696.58632 28091.943 -1993.7659 0 1277800 -1993.8874 -1993.8874 -402.42245 -150.35073 32.938833 -1089.8555 -1993.8874 0 1277900 -1993.8887 -1993.8887 -20.25837 -4.9176591 13.35681 -69.214261 -1993.8887 0 1278000 -1993.8887 -1993.8887 -17.785055 7.529489 -12.226557 -48.658097 -1993.8887 0 1278100 -1993.8888 -1993.8888 0.67562277 -0.16362897 1.6467127 0.54378455 -1993.8888 0 1278200 -1993.8888 -1993.8888 0.50320659 -0.49569644 1.735189 0.27012724 -1993.8888 0 1278300 -1993.8888 -1993.8888 0.30410997 0.81357533 -0.13297167 0.23172624 -1993.8888 0 1278400 -1993.8888 -1993.8888 0.045492828 0.20693665 0.13836475 -0.20882292 -1993.8888 0 1278500 -1993.8888 -1993.8888 -0.096074579 -0.07278508 -0.066836576 -0.14860208 -1993.8888 0 1278600 -1993.8888 -1993.8888 -0.0032921746 0.015662517 0.019491611 -0.045030652 -1993.8888 0 1278700 -1993.8888 -1993.8888 -2.6548052e-05 0.0093896439 -0.0051498074 -0.0043194807 -1993.8888 0 1278800 -1993.8888 -1993.8888 -0.0011185272 -0.0016296837 -0.0011270723 -0.00059882543 -1993.8888 0 1278900 -1993.8888 -1993.8888 -9.2203989e-07 -6.7847912e-07 -7.2534932e-07 -1.3622912e-06 -1993.8888 0 1278942 -1993.8888 -1993.8888 1.1991461e-07 1.8876129e-07 -3.1523998e-08 2.0250655e-07 -1993.8888 0 Loop time of 3.7803 on 1 procs for 1225 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.76589156 -1993.88875924 -1993.88875924 Force two-norm initial, final = 21.287 2.05256e-10 Force max component initial, final = 20.2437 1.45929e-10 Final line search alpha, max atom move = 1 1.45929e-10 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8658 | 2.8658 | 2.8658 | 0.0 | 75.81 Neigh | 0.34848 | 0.34848 | 0.34848 | 0.0 | 9.22 Comm | 0.14017 | 0.14017 | 0.14017 | 0.0 | 3.71 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.001313 | 0.001313 | 0.001313 | 0.0 | 0.03 Other | | 0.4243 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 197 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278942 -1992.8347 -1992.8347 7675.4796 -1693.1354 680.35437 24039.22 -1992.8347 0 1279000 -1992.9243 -1992.9243 -37.0399 -137.7121 -64.010073 90.602479 -1992.9243 0 1279100 -1992.9266 -1992.9266 -7.3939902 -40.51266 19.955318 -1.6246286 -1992.9266 0 1279200 -1992.9266 -1992.9266 30.144715 51.782046 -12.172755 50.824854 -1992.9266 0 1279300 -1992.9266 -1992.9266 -3.7703767 -6.3623373 -5.3461301 0.39733715 -1992.9266 0 1279400 -1992.9266 -1992.9266 1.2066366 2.1533234 1.1600091 0.30657725 -1992.9266 0 1279500 -1992.9266 -1992.9266 -0.38611521 -1.0250768 0.74089356 -0.87416237 -1992.9266 0 1279600 -1992.9266 -1992.9266 -1.0277116 -0.32259354 0.48598018 -3.2465213 -1992.9266 0 1279700 -1992.9266 -1992.9266 -0.30773156 -0.66127446 1.3262553 -1.5881755 -1992.9266 0 1279800 -1992.9266 -1992.9266 -0.0037505668 -0.0056561748 -0.00588431 0.0002887845 -1992.9266 0 1279900 -1992.9266 -1992.9266 0.0021163585 -0.0024497435 0.00033334872 0.0084654702 -1992.9266 0 1280000 -1992.9266 -1992.9266 -0.00042124533 -0.00042067478 -0.00042338029 -0.00041968092 -1992.9266 0 1280100 -1992.9266 -1992.9266 2.7024203e-06 3.0546601e-06 2.6540763e-06 2.3985245e-06 -1992.9266 0 1280119 -1992.9266 -1992.9266 3.0074218e-08 8.3027832e-08 1.4514164e-07 -1.3794682e-07 -1992.9266 0 Loop time of 4.36604 on 1 procs for 1177 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.83466535 -1992.92664451 -1992.92664451 Force two-norm initial, final = 18.2465 1.98191e-10 Force max component initial, final = 17.3318 1.04684e-10 Final line search alpha, max atom move = 1 1.04684e-10 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3845 | 3.3845 | 3.3845 | 0.0 | 77.52 Neigh | 0.49811 | 0.49811 | 0.49811 | 0.0 | 11.41 Comm | 0.12956 | 0.12956 | 0.12956 | 0.0 | 2.97 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.01 Modify | 0.0012934 | 0.0012934 | 0.0012934 | 0.0 | 0.03 Other | | 0.3523 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 227 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280119 -1992.0629 -1992.0629 6291.0549 -1670.0389 507.4011 20035.802 -1992.0629 0 1280200 -1992.1272 -1992.1272 -10.85637 16.523764 4.4403582 -53.533233 -1992.1272 0 1280300 -1992.1278 -1992.1278 -14.752326 -11.401285 0.038158275 -32.893851 -1992.1278 0 1280400 -1992.1278 -1992.1278 -3.0358755 -2.9529818 -2.2736728 -3.8809718 -1992.1278 0 1280500 -1992.1278 -1992.1278 0.64786256 12.216783 -4.8148156 -5.4583802 -1992.1278 0 1280584 -1992.1278 -1992.1278 0.40015543 0.24751125 0.77869601 0.17425903 -1992.1278 0 Loop time of 1.81621 on 1 procs for 465 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 = -1992.06292746 -1992.12777775 -1992.12777775 Force two-norm initial, final = 15.2157 0.00102244 Force max component initial, final = 14.4516 0.000561849 Final line search alpha, max atom move = 1 0.000561849 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1398 | 1.1398 | 1.1398 | 0.0 | 62.76 Neigh | 0.39415 | 0.39415 | 0.39415 | 0.0 | 21.70 Comm | 0.083009 | 0.083009 | 0.083009 | 0.0 | 4.57 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.00 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.03 Other | | 0.1986 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 186 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280584 -1991.4473 -1991.4473 5013.7381 -1465.2706 458.04733 16048.438 -1991.4473 0 1280600 -1991.4833 -1991.4833 788.33905 1446.0572 272.6205 646.33941 -1991.4833 0 1280700 -1991.4893 -1991.4893 105.96977 8.6873327 585.19338 -275.9714 -1991.4893 0 1280800 -1991.4894 -1991.4894 4.0845028 -0.21943356 3.4385843 9.0343577 -1991.4894 0 1280900 -1991.4894 -1991.4894 38.208457 22.255094 43.147673 49.222605 -1991.4894 0 1281000 -1991.4894 -1991.4894 1.3584016 -0.50501049 0.57576672 4.0044486 -1991.4894 0 1281100 -1991.4894 -1991.4894 -0.38417061 -0.18336285 -0.47992098 -0.48922799 -1991.4894 0 1281200 -1991.4894 -1991.4894 -0.14035646 -0.0066679244 -0.1864086 -0.22799285 -1991.4894 0 1281300 -1991.4894 -1991.4894 -0.073055767 0.23571283 -0.11233556 -0.34254458 -1991.4894 0 1281400 -1991.4894 -1991.4894 -0.0048642647 -0.0016827764 -0.0077161619 -0.0051938558 -1991.4894 0 1281500 -1991.4894 -1991.4894 -1.1801583e-05 3.9799127e-05 -4.739141e-05 -2.7812466e-05 -1991.4894 0 1281532 -1991.4894 -1991.4894 -2.1641715e-08 -4.5388223e-08 9.8063958e-07 -1.0001765e-06 -1991.4894 0 Loop time of 3.30569 on 1 procs for 948 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.44731975 -1991.4893943 -1991.4893943 Force two-norm initial, final = 12.1925 1.62256e-09 Force max component initial, final = 11.5798 7.2168e-10 Final line search alpha, max atom move = 1 7.2168e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6396 | 2.6396 | 2.6396 | 0.0 | 79.85 Neigh | 0.30059 | 0.30059 | 0.30059 | 0.0 | 9.09 Comm | 0.075745 | 0.075745 | 0.075745 | 0.0 | 2.29 Output | 0.015936 | 0.015936 | 0.015936 | 0.0 | 0.48 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.03 Other | | 0.2728 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 170 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281532 -1990.9816 -1990.9816 3825.4961 -1129.8161 402.37094 12203.933 -1990.9816 0 1281600 -1991.0058 -1991.0058 -468.37937 -732.91709 -376.61145 -295.60957 -1991.0058 0 1281700 -1991.0061 -1991.0061 11.014074 17.421301 -31.359887 46.980807 -1991.0061 0 1281800 -1991.0062 -1991.0062 -2.3534417 -3.8916095 0.16291249 -3.3316281 -1991.0062 0 1281900 -1991.0062 -1991.0062 -1.5655138 -2.7929441 -1.1198773 -0.78372002 -1991.0062 0 1282000 -1991.0062 -1991.0062 -0.16018958 -0.15081009 -0.071222602 -0.25853603 -1991.0062 0 1282100 -1991.0062 -1991.0062 -0.065984377 -0.10764454 0.010109747 -0.10041834 -1991.0062 0 1282200 -1991.0062 -1991.0062 -0.0072486194 0.066603302 -0.038056445 -0.050292715 -1991.0062 0 1282300 -1991.0062 -1991.0062 -5.2267253e-08 -5.189924e-06 5.1472484e-07 4.5183974e-06 -1991.0062 0 1282400 -1991.0062 -1991.0062 -2.704783e-07 2.2785396e-07 -1.0060563e-06 -3.3232539e-08 -1991.0062 0 1282500 -1991.0062 -1991.0062 -2.4542612e-08 7.6026485e-08 -6.9219262e-08 -8.043506e-08 -1991.0062 0 1282545 -1991.0062 -1991.0062 -5.456321e-08 -4.2825201e-08 -8.6217353e-09 -1.1224269e-07 -1991.0062 0 Loop time of 3.57603 on 1 procs for 1013 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.98163242 -1991.00615607 -1991.00615607 Force two-norm initial, final = 9.2676 8.88371e-11 Force max component initial, final = 8.80842 8.10135e-11 Final line search alpha, max atom move = 1 8.10135e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7069 | 2.7069 | 2.7069 | 0.0 | 75.70 Neigh | 0.39553 | 0.39553 | 0.39553 | 0.0 | 11.06 Comm | 0.14169 | 0.14169 | 0.14169 | 0.0 | 3.96 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.01 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.03 Other | | 0.3307 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 174 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282545 -1990.6609 -1990.6609 2597.9378 -858.2854 249.03802 8403.0606 -1990.6609 0 1282600 -1990.6721 -1990.6721 536.95049 559.44077 1004.1016 47.309065 -1990.6721 0 1282700 -1990.6726 -1990.6726 -3.661226 1.0922516 -12.601168 0.52523863 -1990.6726 0 1282800 -1990.6726 -1990.6726 -3.214602 2.1468616 -1.8168106 -9.9738569 -1990.6726 0 1282900 -1990.6726 -1990.6726 0.73458407 0.26485794 1.0517596 0.8871347 -1990.6726 0 1283000 -1990.6726 -1990.6726 0.22165729 0.32381441 -0.21247532 0.55363278 -1990.6726 0 1283100 -1990.6726 -1990.6726 0.0077520394 0.0038151229 0.012531369 0.0069096264 -1990.6726 0 1283200 -1990.6726 -1990.6726 3.526992e-06 4.3138216e-06 -4.1658619e-05 4.7925773e-05 -1990.6726 0 1283300 -1990.6726 -1990.6726 -3.0966075e-06 -2.319661e-06 -4.729166e-06 -2.2409954e-06 -1990.6726 0 1283352 -1990.6726 -1990.6726 3.1926442e-08 6.03787e-08 -1.3246761e-08 4.8647389e-08 -1990.6726 0 Loop time of 2.6772 on 1 procs for 807 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 = -1990.66087366 -1990.67264788 -1990.67264788 Force two-norm initial, final = 6.38329 1.05564e-10 Force max component initial, final = 6.06648 4.35974e-11 Final line search alpha, max atom move = 1 4.35974e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1184 | 2.1184 | 2.1184 | 0.0 | 79.13 Neigh | 0.25349 | 0.25349 | 0.25349 | 0.0 | 9.47 Comm | 0.070369 | 0.070369 | 0.070369 | 0.0 | 2.63 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.03 Other | | 0.2339 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 118 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283352 -1990.4805 -1990.4805 1487.0714 -391.86848 118.0822 4735.0006 -1990.4805 0 1283400 -1990.4841 -1990.4841 -38.847233 24.725988 -116.34197 -24.925717 -1990.4841 0 1283500 -1990.4842 -1990.4842 1.8636229 2.6134476 1.3965707 1.5808504 -1990.4842 0 1283600 -1990.4842 -1990.4842 7.2101363 4.7183864 7.2208936 9.6911288 -1990.4842 0 1283700 -1990.4842 -1990.4842 1.6802771 1.7751182 1.5550495 1.7106635 -1990.4842 0 1283800 -1990.4842 -1990.4842 -0.42856457 -0.43829456 -0.11042031 -0.73697884 -1990.4842 0 1283900 -1990.4842 -1990.4842 -0.0011661419 0.0013093512 -0.012997821 0.0081900442 -1990.4842 0 1284000 -1990.4842 -1990.4842 0.00031175302 6.1703744e-05 0.00045501098 0.00041854433 -1990.4842 0 1284100 -1990.4842 -1990.4842 1.2281071e-05 1.0019962e-05 1.2566567e-05 1.4256684e-05 -1990.4842 0 1284178 -1990.4842 -1990.4842 1.0656299e-07 2.8150698e-07 -1.0855345e-07 1.4673544e-07 -1990.4842 0 Loop time of 2.99489 on 1 procs for 826 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.48047288 -1990.48424764 -1990.48424764 Force two-norm initial, final = 3.58843 2.5385e-10 Force max component initial, final = 3.41893 2.03284e-10 Final line search alpha, max atom move = 1 2.03284e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3757 | 2.3757 | 2.3757 | 0.0 | 79.32 Neigh | 0.29285 | 0.29285 | 0.29285 | 0.0 | 9.78 Comm | 0.12391 | 0.12391 | 0.12391 | 0.0 | 4.14 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.03 Other | | 0.2013 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 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 : 1284178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284178 -1990.4397 -1990.4397 367.6726 -74.757629 59.145652 1118.6298 -1990.4397 0 1284200 -1990.4399 -1990.4399 -15.526485 -66.385018 1.2155516 18.590012 -1990.4399 0 1284300 -1990.44 -1990.44 5.5025286 16.763625 -22.344555 22.088516 -1990.44 0 1284400 -1990.44 -1990.44 -0.54520754 -0.80322642 -1.2555749 0.42317866 -1990.44 0 1284500 -1990.44 -1990.44 -0.0056809677 0.029826938 -0.038996534 -0.0078733071 -1990.44 0 1284600 -1990.44 -1990.44 6.5012102e-05 0.0064869591 -0.0050123382 -0.0012795846 -1990.44 0 1284700 -1990.44 -1990.44 1.2956654e-06 -1.0489743e-06 1.4224285e-06 3.5135419e-06 -1990.44 0 Loop time of 1.93999 on 1 procs for 522 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.43974127 -1990.43995804 -1990.43995804 Force two-norm initial, final = 0.848213 2.94926e-09 Force max component initial, final = 0.807788 2.53721e-09 Final line search alpha, max atom move = 1 2.53721e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4686 | 1.4686 | 1.4686 | 0.0 | 75.70 Neigh | 0.2156 | 0.2156 | 0.2156 | 0.0 | 11.11 Comm | 0.066543 | 0.066543 | 0.066543 | 0.0 | 3.43 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.03 Other | | 0.1884 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 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 : 1284700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284700 -1990.5372 -1990.5372 -672.35389 271.29375 28.743373 -2317.0988 -1990.5372 0 1284800 -1990.5382 -1990.5382 -120.23052 -70.2647 -117.24787 -173.17899 -1990.5382 0 1284900 -1990.5382 -1990.5382 -0.61374431 0.82995326 0.10230793 -2.7734941 -1990.5382 0 1285000 -1990.5382 -1990.5382 0.29379232 0.77311754 1.018149 -0.90988961 -1990.5382 0 1285100 -1990.5382 -1990.5382 -0.5385012 -0.8175484 -0.25509307 -0.54286212 -1990.5382 0 1285200 -1990.5382 -1990.5382 -0.015559239 -0.016590694 0.01973722 -0.049824243 -1990.5382 0 1285300 -1990.5382 -1990.5382 -0.00095410508 -0.0058006024 -0.0040641197 0.0070024069 -1990.5382 0 1285400 -1990.5382 -1990.5382 -0.00065211845 -0.0016385057 -0.0022773727 0.0019595231 -1990.5382 0 1285500 -1990.5382 -1990.5382 6.6965157e-08 -3.3714458e-06 -2.043808e-06 5.6161493e-06 -1990.5382 0 1285536 -1990.5382 -1990.5382 -6.8841569e-08 -1.0705574e-07 -5.3711498e-08 -4.5757471e-08 -1990.5382 0 Loop time of 3.24257 on 1 procs for 836 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.53720656 -1990.53816958 -1990.53816958 Force two-norm initial, final = 1.7643 1.21708e-10 Force max component initial, final = 1.67327 7.73054e-11 Final line search alpha, max atom move = 1 7.73054e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5588 | 2.5588 | 2.5588 | 0.0 | 78.91 Neigh | 0.24958 | 0.24958 | 0.24958 | 0.0 | 7.70 Comm | 0.11049 | 0.11049 | 0.11049 | 0.0 | 3.41 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0087526 | 0.0087526 | 0.0087526 | 0.0 | 0.27 Other | | 0.3148 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285536 -1990.7737 -1990.7737 -1710.4949 697.24169 -94.537603 -5734.1887 -1990.7737 0 1285600 -1990.7795 -1990.7795 -12.313276 226.67343 -154.38275 -109.23052 -1990.7795 0 1285700 -1990.7796 -1990.7796 36.983137 55.239642 38.591283 17.118486 -1990.7796 0 1285800 -1990.7796 -1990.7796 2.065284 1.2296543 11.496113 -6.5299155 -1990.7796 0 1285900 -1990.7796 -1990.7796 -0.0033896834 0.17785157 -0.19535235 0.0073317337 -1990.7796 0 1286000 -1990.7796 -1990.7796 -2.2703641e-05 -4.0332502e-05 -3.591753e-05 8.1391078e-06 -1990.7796 0 1286100 -1990.7796 -1990.7796 -1.5695609e-06 -2.5786337e-06 -7.3575847e-07 -1.3942906e-06 -1990.7796 0 1286118 -1990.7796 -1990.7796 -7.7823173e-08 -8.2706667e-07 1.0570395e-06 -4.6344237e-07 -1990.7796 0 Loop time of 2.6499 on 1 procs for 582 steps with 116 atoms 39.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.77371158 -1990.77962162 -1990.77962162 Force two-norm initial, final = 4.36344 1.14458e-09 Force max component initial, final = 4.1407 7.63216e-10 Final line search alpha, max atom move = 1 7.63216e-10 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9636 | 1.9636 | 1.9636 | 0.0 | 74.10 Neigh | 0.3664 | 0.3664 | 0.3664 | 0.0 | 13.83 Comm | 0.0968 | 0.0968 | 0.0968 | 0.0 | 3.65 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.02 Other | | 0.2222 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62453 ave 62453 max 62453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62453 Ave neighs/atom = 538.388 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286118 -1991.1526 -1991.1526 -2846.5032 825.62215 -265.9818 -9099.1498 -1991.1526 0 1286200 -1991.1676 -1991.1676 -63.185118 293.43931 -49.825744 -433.16892 -1991.1676 0 1286300 -1991.1677 -1991.1677 1.874434 -4.4273777 15.271192 -5.2205123 -1991.1677 0 1286400 -1991.1677 -1991.1677 -6.3381454 -3.4176048 -7.6931248 -7.9037065 -1991.1677 0 1286500 -1991.1677 -1991.1677 12.059614 -1.1930837 20.817317 16.554608 -1991.1677 0 1286600 -1991.1677 -1991.1677 -1.3866802 -6.276214 -2.5505824 4.6667558 -1991.1677 0 1286700 -1991.1677 -1991.1677 -0.0067671256 -0.043953677 0.010761245 0.012891055 -1991.1677 0 1286800 -1991.1677 -1991.1677 -0.00032140868 -0.00044085074 -0.00046976541 -5.3609883e-05 -1991.1677 0 1286900 -1991.1677 -1991.1677 -3.4573595e-07 -2.8796434e-07 -1.1416024e-06 3.9235886e-07 -1991.1677 0 1286975 -1991.1677 -1991.1677 2.092699e-09 7.8165132e-08 -8.9375355e-09 -6.2949499e-08 -1991.1677 0 Loop time of 3.29025 on 1 procs for 857 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.1526002 -1991.16771189 -1991.16771189 Force two-norm initial, final = 6.90414 8.88223e-11 Force max component initial, final = 6.5698 5.64255e-11 Final line search alpha, max atom move = 1 5.64255e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6005 | 2.6005 | 2.6005 | 0.0 | 79.04 Neigh | 0.28644 | 0.28644 | 0.28644 | 0.0 | 8.71 Comm | 0.089515 | 0.089515 | 0.089515 | 0.0 | 2.72 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.03 Other | | 0.3127 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62445 ave 62445 max 62445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62445 Ave neighs/atom = 538.319 Neighbor list builds = 182 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286975 -1991.6785 -1991.6785 -3928.0815 992.28769 -414.95419 -12361.578 -1991.6785 0 1287000 -1991.7038 -1991.7038 7.5530271 -1547.5601 2050.5627 -480.34348 -1991.7038 0 1287100 -1991.7069 -1991.7069 -182.04508 -53.895739 -188.3671 -303.87241 -1991.7069 0 1287200 -1991.707 -1991.707 24.526992 11.315076 37.122663 25.143236 -1991.707 0 1287300 -1991.707 -1991.707 -2.8442756 -4.9940416 -2.3959469 -1.1428384 -1991.707 0 1287400 -1991.707 -1991.707 0.0050828944 0.0085127054 0.016795718 -0.01005974 -1991.707 0 1287500 -1991.707 -1991.707 3.7248291e-06 1.5714498e-05 -2.3205901e-07 -4.3079512e-06 -1991.707 0 1287594 -1991.707 -1991.707 5.511164e-08 -9.6598631e-09 8.0031368e-08 9.4963415e-08 -1991.707 0 Loop time of 2.66146 on 1 procs for 619 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.67848406 -1991.70696256 -1991.70696256 Force two-norm initial, final = 9.37528 1.21234e-10 Force max component initial, final = 8.92367 6.85526e-11 Final line search alpha, max atom move = 1 6.85526e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8685 | 1.8685 | 1.8685 | 0.0 | 70.20 Neigh | 0.403 | 0.403 | 0.403 | 0.0 | 15.14 Comm | 0.10339 | 0.10339 | 0.10339 | 0.0 | 3.88 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.02 Other | | 0.2858 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62485 ave 62485 max 62485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62485 Ave neighs/atom = 538.664 Neighbor list builds = 184 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287594 -1992.3567 -1992.3567 -4910.352 1233.9142 -442.28904 -15522.681 -1992.3567 0 1287600 -1992.3872 -1992.3872 -3892.7691 -3079.9052 -6232.5588 -2365.8432 -1992.3872 0 1287700 -1992.4024 -1992.4024 22.774475 265.15752 -163.7028 -33.131294 -1992.4024 0 1287800 -1992.4025 -1992.4025 0.87984696 -44.212182 53.112956 -6.2612327 -1992.4025 0 1287900 -1992.4025 -1992.4025 -7.0897985 -0.99957321 -8.0908565 -12.178966 -1992.4025 0 1288000 -1992.4026 -1992.4026 3.7374129 18.392054 1.9981874 -9.1780022 -1992.4026 0 1288100 -1992.4026 -1992.4026 -0.046714797 0.43413846 -0.64764711 0.073364257 -1992.4026 0 1288200 -1992.4026 -1992.4026 0.01886288 -0.011030305 0.096415437 -0.028796493 -1992.4026 0 1288300 -1992.4026 -1992.4026 3.7704775e-05 3.5476168e-05 3.8545237e-05 3.909292e-05 -1992.4026 0 1288400 -1992.4026 -1992.4026 9.695428e-08 7.4987403e-08 5.5266498e-07 -3.3678954e-07 -1992.4026 0 1288497 -1992.4026 -1992.4026 -6.3876184e-07 -2.6068107e-07 -7.014572e-07 -9.5414725e-07 -1992.4026 0 Loop time of 3.2449 on 1 procs for 903 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 = -1992.35667034 -1992.40255284 -1992.40255284 Force two-norm initial, final = 11.774 8.786e-10 Force max component initial, final = 11.2027 6.88608e-10 Final line search alpha, max atom move = 1 6.88608e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3924 | 2.3924 | 2.3924 | 0.0 | 73.73 Neigh | 0.43769 | 0.43769 | 0.43769 | 0.0 | 13.49 Comm | 0.1647 | 0.1647 | 0.1647 | 0.0 | 5.08 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.03 Other | | 0.249 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 176 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288497 -1993.1925 -1993.1925 -5943.1562 1311.6611 -575.59917 -18565.53 -1993.1925 0 1288500 -1993.205 -1993.205 15.899776 -14264.852 -7024.4974 21337.049 -1993.205 0 1288600 -1993.2591 -1993.2591 -58.218779 -37.213627 -348.4931 211.05039 -1993.2591 0 1288700 -1993.2597 -1993.2597 -42.054344 14.967911 -52.571 -88.559943 -1993.2597 0 1288800 -1993.2597 -1993.2597 5.7122372 -13.496395 21.000359 9.6327477 -1993.2597 0 1288900 -1993.2597 -1993.2597 -3.1818188 -1.2630735 -5.6260485 -2.6563344 -1993.2597 0 1289000 -1993.2597 -1993.2597 -0.61031303 -0.72537226 -2.6463908 1.540824 -1993.2597 0 1289100 -1993.2597 -1993.2597 -0.92675616 -0.25377241 -1.212251 -1.3142451 -1993.2597 0 1289200 -1993.2597 -1993.2597 0.013416004 0.0033311274 0.018230637 0.018686248 -1993.2597 0 1289300 -1993.2597 -1993.2597 4.4204367e-07 8.1187358e-07 1.7291899e-07 3.4133842e-07 -1993.2597 0 1289320 -1993.2597 -1993.2597 -2.0949491e-07 1.2684552e-07 -2.6585052e-07 -4.8947973e-07 -1993.2597 0 Loop time of 3.08938 on 1 procs for 823 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.1924843 -1993.25972986 -1993.25972986 Force two-norm initial, final = 14.0808 1.23385e-09 Force max component initial, final = 13.3944 3.53143e-10 Final line search alpha, max atom move = 1 3.53143e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1294 | 2.1294 | 2.1294 | 0.0 | 68.93 Neigh | 0.58694 | 0.58694 | 0.58694 | 0.0 | 19.00 Comm | 0.1045 | 0.1045 | 0.1045 | 0.0 | 3.38 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.03 Other | | 0.2672 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 Neighbor list builds = 212 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289320 -1994.1892 -1994.1892 -6893.1469 1270.3296 -604.95794 -21344.812 -1994.1892 0 1289400 -1994.2779 -1994.2779 98.332244 108.50756 98.76397 87.725207 -1994.2779 0 1289500 -1994.2804 -1994.2804 2.7767863 -1.5260909 -7.3536037 17.210053 -1994.2804 0 1289600 -1994.2805 -1994.2805 -3.017116 -6.2579781 8.6555825 -11.448952 -1994.2805 0 1289700 -1994.2805 -1994.2805 3.2337898 6.340011 5.4696954 -2.1083371 -1994.2805 0 1289800 -1994.2805 -1994.2805 1.5192658 0.11375983 1.8376571 2.6063805 -1994.2805 0 1289900 -1994.2805 -1994.2805 0.66092938 0.41766617 1.2327294 0.33239258 -1994.2805 0 1290000 -1994.2805 -1994.2805 0.57780428 0.47350817 1.8897769 -0.62987228 -1994.2805 0 1290100 -1994.2805 -1994.2805 0.039973747 -0.37479048 0.043117318 0.4515944 -1994.2805 0 1290200 -1994.2805 -1994.2805 0.047769122 0.060421968 0.010056934 0.072828465 -1994.2805 0 1290241 -1994.2805 -1994.2805 -0.0010345697 -0.0012874342 -0.00011791178 -0.0016983632 -1994.2805 0 Loop time of 4.03054 on 1 procs for 921 steps with 116 atoms 40.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.18920962 -1994.28045183 -1994.28045183 Force two-norm initial, final = 16.1885 7.30422e-06 Force max component initial, final = 15.3934 1.43482e-06 Final line search alpha, max atom move = 1 1.43482e-06 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9241 | 2.9241 | 2.9241 | 0.0 | 72.55 Neigh | 0.52521 | 0.52521 | 0.52521 | 0.0 | 13.03 Comm | 0.15022 | 0.15022 | 0.15022 | 0.0 | 3.73 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.03 Other | | 0.4298 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 172 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290241 -1995.3419 -1995.3419 -7822.4675 1098.7246 -569.93582 -23996.191 -1995.3419 0 1290300 -1995.4559 -1995.4559 1172.283 1334.9393 1414.1144 767.79541 -1995.4559 0 1290400 -1995.4589 -1995.4589 16.841307 45.133792 -0.0012317691 5.3913597 -1995.4589 0 1290500 -1995.459 -1995.459 -2.2134994 4.6533573 5.3485386 -16.642394 -1995.459 0 1290600 -1995.459 -1995.459 -10.331429 0.60802475 -3.4375704 -28.16474 -1995.459 0 1290700 -1995.459 -1995.459 -0.79348243 -2.9058238 -0.6705616 1.1959381 -1995.459 0 1290800 -1995.459 -1995.459 0.050484607 -0.50132966 -0.39838388 1.0511674 -1995.459 0 1290900 -1995.459 -1995.459 0.65850541 0.97808408 1.2154211 -0.21798895 -1995.459 0 1291000 -1995.459 -1995.459 -0.083700976 -0.028774426 -0.20755107 -0.014777433 -1995.459 0 1291100 -1995.459 -1995.459 -0.0015283496 -0.0020783023 -0.002273482 -0.00023326443 -1995.459 0 1291200 -1995.459 -1995.459 -3.6851275e-06 -5.7717281e-06 -7.5257149e-06 2.2420606e-06 -1995.459 0 1291269 -1995.459 -1995.459 4.3818405e-06 4.5670646e-06 3.9123396e-06 4.6661172e-06 -1995.459 0 Loop time of 4.17605 on 1 procs for 1028 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.34192817 -1995.45900488 -1995.45900488 Force two-norm initial, final = 18.1846 5.8534e-09 Force max component initial, final = 17.2977 3.36368e-09 Final line search alpha, max atom move = 1 3.36368e-09 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0733 | 3.0733 | 3.0733 | 0.0 | 73.59 Neigh | 0.59255 | 0.59255 | 0.59255 | 0.0 | 14.19 Comm | 0.13554 | 0.13554 | 0.13554 | 0.0 | 3.25 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.03 Other | | 0.3731 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 250 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291269 -1996.6322 -1996.6322 -8487.688 769.82187 -496.47019 -25736.416 -1996.6322 0 1291300 -1996.7602 -1996.7602 1501.8742 2371.8231 3124.0942 -990.29449 -1996.7602 0 1291400 -1996.7698 -1996.7698 -124.12434 26.088268 -528.423 129.9617 -1996.7698 0 1291500 -1996.7701 -1996.7701 95.204572 116.70511 -39.78315 208.69175 -1996.7701 0 1291600 -1996.7701 -1996.7701 -7.232776 -2.3022865 -23.927339 4.531297 -1996.7701 0 1291700 -1996.7701 -1996.7701 -2.8746926 -2.6088066 -3.2134862 -2.801785 -1996.7701 0 1291800 -1996.7701 -1996.7701 -0.34231841 0.0070922645 -1.0291039 -0.0049435868 -1996.7701 0 1291900 -1996.7701 -1996.7701 -0.21012298 0.033540631 -0.12629071 -0.53761888 -1996.7701 0 1292000 -1996.7701 -1996.7701 -0.59340848 -0.904013 -0.42354047 -0.45267195 -1996.7701 0 1292100 -1996.7701 -1996.7701 -0.0031487084 0.038516206 -0.019385995 -0.028576337 -1996.7701 0 1292200 -1996.7701 -1996.7701 -8.5909339e-05 -0.00038015526 -0.00061931912 0.00074174637 -1996.7701 0 1292300 -1996.7701 -1996.7701 -0.0002133682 -0.00023473041 4.9582908e-05 -0.00045495711 -1996.7701 0 1292400 -1996.7701 -1996.7701 -1.4187672e-07 -1.2804915e-07 -1.2120071e-07 -1.7638029e-07 -1996.7701 0 1292401 -1996.7701 -1996.7701 2.9471506e-07 3.0448167e-07 2.3632637e-07 3.4333714e-07 -1996.7701 0 Loop time of 4.34082 on 1 procs for 1132 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.6321933 -1996.77008032 -1996.77008032 Force two-norm initial, final = 19.5126 4.53333e-10 Force max component initial, final = 18.5428 2.47381e-10 Final line search alpha, max atom move = 1 2.47381e-10 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2836 | 3.2836 | 3.2836 | 0.0 | 75.65 Neigh | 0.43415 | 0.43415 | 0.43415 | 0.0 | 10.00 Comm | 0.17674 | 0.17674 | 0.17674 | 0.0 | 4.07 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.01 Modify | 0.0013244 | 0.0013244 | 0.0013244 | 0.0 | 0.03 Other | | 0.4446 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 180 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 : 1292401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292401 -1998.0093 -1998.0093 -8788.3586 280.33266 -206.47279 -26438.936 -1998.0093 0 1292500 -1998.1574 -1998.1574 -100.73521 -48.716927 -231.74311 -21.745595 -1998.1574 0 1292600 -1998.1581 -1998.1581 9.7382011 0.54577372 -66.735986 95.404815 -1998.1581 0 1292700 -1998.1581 -1998.1581 -28.726078 -53.177819 41.421327 -74.421744 -1998.1581 0 1292800 -1998.1581 -1998.1581 3.863215 -12.473972 25.697367 -1.63375 -1998.1581 0 1292900 -1998.1581 -1998.1581 -0.10958663 0.059625141 0.059635806 -0.44802083 -1998.1581 0 1293000 -1998.1581 -1998.1581 0.043955058 0.1366669 -0.006747119 0.0019453935 -1998.1581 0 1293033 -1998.1581 -1998.1581 -0.00057790237 0.0056785763 -0.0040738407 -0.0033384427 -1998.1581 0 Loop time of 1.91399 on 1 procs for 632 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 = -1998.00930934 -1998.15811444 -1998.15811444 Force two-norm initial, final = 20.0547 6.39485e-06 Force max component initial, final = 19.0388 4.08648e-06 Final line search alpha, max atom move = 1 4.08648e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3521 | 1.3521 | 1.3521 | 0.0 | 70.64 Neigh | 0.31386 | 0.31386 | 0.31386 | 0.0 | 16.40 Comm | 0.078197 | 0.078197 | 0.078197 | 0.0 | 4.09 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.04 Other | | 0.169 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 200 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293033 -1999.385 -1999.385 -8685.465 -582.98117 77.564388 -25550.978 -1999.385 0 1293100 -1999.5188 -1999.5188 -484.33238 -636.49671 -825.12268 8.6222353 -1999.5188 0 1293200 -1999.5251 -1999.5251 -52.807732 39.955577 -55.500843 -142.87793 -1999.5251 0 1293300 -1999.5251 -1999.5251 -17.682086 -13.443022 18.072397 -57.675634 -1999.5251 0 1293400 -1999.5251 -1999.5251 -3.9970021 10.268232 -8.6148224 -13.644416 -1999.5251 0 1293500 -1999.5251 -1999.5251 1.4937324 0.063136224 2.3803679 2.037693 -1999.5251 0 1293600 -1999.5251 -1999.5251 0.14230803 0.89875718 0.2174194 -0.68925247 -1999.5251 0 1293700 -1999.5251 -1999.5251 -0.09629672 0.16107244 -0.037422498 -0.41254011 -1999.5251 0 1293800 -1999.5251 -1999.5251 0.01794345 0.050344401 -0.0041914905 0.0076774397 -1999.5251 0 1293900 -1999.5251 -1999.5251 -0.00090232368 -0.0069234861 0.0058000597 -0.0015835446 -1999.5251 0 1294000 -1999.5251 -1999.5251 -6.6884888e-05 0.00018869823 -0.00031854329 -7.0809601e-05 -1999.5251 0 1294100 -1999.5251 -1999.5251 9.6579678e-06 0.0001114614 -9.2171435e-05 9.6839345e-06 -1999.5251 0 1294156 -1999.5251 -1999.5251 1.5248922e-07 2.7669011e-06 -1.511701e-06 -7.9773251e-07 -1999.5251 0 Loop time of 4.28245 on 1 procs for 1123 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.38496791 -1999.52514679 -1999.52514679 Force two-norm initial, final = 19.397 2.37368e-09 Force max component initial, final = 18.3895 1.99015e-09 Final line search alpha, max atom move = 1 1.99015e-09 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2182 | 3.2182 | 3.2182 | 0.0 | 75.15 Neigh | 0.45569 | 0.45569 | 0.45569 | 0.0 | 10.64 Comm | 0.24402 | 0.24402 | 0.24402 | 0.0 | 5.70 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.03 Other | | 0.3631 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 248 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294156 -2000.6138 -2000.6138 -7703.2337 -1652.1589 768.29817 -22225.84 -2000.6138 0 1294200 -2000.7135 -2000.7135 -4430.0499 -2802.5578 -7658.749 -2828.8428 -2000.7135 0 1294300 -2000.7189 -2000.7189 -13.880073 -168.09541 69.610342 56.844849 -2000.7189 0 1294400 -2000.719 -2000.719 -12.00217 -22.381661 -32.952884 19.328036 -2000.719 0 1294500 -2000.719 -2000.719 4.4070579 31.381403 -6.857873 -11.302356 -2000.719 0 1294600 -2000.719 -2000.719 -0.36069607 -0.16719664 0.88698172 -1.8018733 -2000.719 0 1294700 -2000.719 -2000.719 1.5218981 0.1459504 2.4326031 1.9871409 -2000.719 0 1294800 -2000.719 -2000.719 -0.20537282 -0.40560437 -0.55514619 0.34463209 -2000.719 0 1294817 -2000.719 -2000.719 0.31693026 0.036696833 0.57667094 0.33742302 -2000.719 0 Loop time of 2.92049 on 1 procs for 661 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.61380407 -2000.71899962 -2000.71899962 Force two-norm initial, final = 16.9248 0.000519019 Force max component initial, final = 15.9883 0.000414655 Final line search alpha, max atom move = 1 0.000414655 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9546 | 1.9546 | 1.9546 | 0.0 | 66.93 Neigh | 0.54962 | 0.54962 | 0.54962 | 0.0 | 18.82 Comm | 0.174 | 0.174 | 0.174 | 0.0 | 5.96 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.03 Other | | 0.2412 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 218 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294817 -2001.5056 -2001.5056 -5408.2762 -2646.3922 1818.1734 -15396.61 -2001.5056 0 1294900 -2001.5562 -2001.5562 -707.82269 -92.357009 -1425.0599 -606.05111 -2001.5562 0 1295000 -2001.5567 -2001.5567 67.372561 150.589 -18.063629 69.592312 -2001.5567 0 1295100 -2001.5568 -2001.5568 -33.736651 -56.603439 -27.572849 -17.033666 -2001.5568 0 1295200 -2001.5568 -2001.5568 -0.12399975 0.841781 -0.20055084 -1.0132294 -2001.5568 0 1295300 -2001.5568 -2001.5568 1.3361684 1.5147641 0.98826493 1.5054761 -2001.5568 0 1295400 -2001.5568 -2001.5568 -0.42001257 -0.24208989 -0.4564108 -0.56153702 -2001.5568 0 1295500 -2001.5568 -2001.5568 0.10729389 0.1885646 0.2123096 -0.078992521 -2001.5568 0 1295600 -2001.5568 -2001.5568 -0.00019831857 -0.0062841882 0.015040421 -0.0093511882 -2001.5568 0 1295700 -2001.5568 -2001.5568 -3.9629554e-06 2.9276673e-05 7.6844913e-06 -4.8850031e-05 -2001.5568 0 1295800 -2001.5568 -2001.5568 3.5808587e-08 1.8775828e-10 1.7236349e-08 9.0001654e-08 -2001.5568 0 1295847 -2001.5568 -2001.5568 -1.0254793e-08 3.2766163e-08 1.4799955e-08 -7.8330497e-08 -2001.5568 0 Loop time of 4.07193 on 1 procs for 1030 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.50564668 -2001.55675464 -2001.55675464 Force two-norm initial, final = 11.9437 1.39594e-10 Force max component initial, final = 11.0709 5.63274e-11 Final line search alpha, max atom move = 1 5.63274e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0411 | 3.0411 | 3.0411 | 0.0 | 74.68 Neigh | 0.45332 | 0.45332 | 0.45332 | 0.0 | 11.13 Comm | 0.14539 | 0.14539 | 0.14539 | 0.0 | 3.57 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.03 Other | | 0.4307 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 170 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295847 -2001.8874 -2001.8874 -2338.5566 -3660.4747 2951.295 -6306.4901 -2001.8874 0 1295900 -2001.8954 -2001.8954 -710.21169 -1374.1221 -351.38622 -405.12678 -2001.8954 0 1296000 -2001.8957 -2001.8957 86.575796 62.462995 124.68265 72.581744 -2001.8957 0 1296100 -2001.8958 -2001.8958 -3.1564395 -1.7118101 -6.1272934 -1.630215 -2001.8958 0 1296200 -2001.8958 -2001.8958 3.7716644 2.7372682 5.1727238 3.4050011 -2001.8958 0 1296300 -2001.8958 -2001.8958 0.20984887 0.31797872 0.24161838 0.069949517 -2001.8958 0 1296400 -2001.8958 -2001.8958 0.042936909 0.015152843 0.047396575 0.066261308 -2001.8958 0 1296500 -2001.8958 -2001.8958 0.016426107 0.040291356 0.012424736 -0.0034377696 -2001.8958 0 1296600 -2001.8958 -2001.8958 -4.9790412e-06 -1.1953172e-05 1.5153607e-05 -1.8137559e-05 -2001.8958 0 1296623 -2001.8958 -2001.8958 -9.0064247e-09 2.7943135e-07 7.7914092e-08 -3.8436471e-07 -2001.8958 0 Loop time of 2.91346 on 1 procs for 776 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.88735228 -2001.89575311 -2001.89575311 Force two-norm initial, final = 5.87161 4.89389e-10 Force max component initial, final = 4.5334 2.76306e-10 Final line search alpha, max atom move = 1 2.76306e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2243 | 2.2243 | 2.2243 | 0.0 | 76.35 Neigh | 0.272 | 0.272 | 0.272 | 0.0 | 9.34 Comm | 0.10217 | 0.10217 | 0.10217 | 0.0 | 3.51 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.016971 | 0.016971 | 0.016971 | 0.0 | 0.58 Other | | 0.2978 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 134 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296623 -2001.7132 -2001.7132 1120.5029 -4304.8267 3959.7981 3706.5373 -2001.7132 0 1296700 -2001.7163 -2001.7163 -32.154392 56.960859 -66.7089 -86.715136 -2001.7163 0 1296800 -2001.7163 -2001.7163 -4.1997724 -2.1577914 -6.5073335 -3.9341924 -2001.7163 0 1296900 -2001.7163 -2001.7163 0.66825051 -6.8341544 4.2834536 4.5554524 -2001.7163 0 1297000 -2001.7163 -2001.7163 0.35800916 0.75874801 -0.19796321 0.51324269 -2001.7163 0 1297100 -2001.7163 -2001.7163 0.0036711879 0.010138796 0.0096021689 -0.0087274016 -2001.7163 0 1297200 -2001.7163 -2001.7163 3.3830978e-05 -0.00033387519 0.00024055642 0.0001948117 -2001.7163 0 1297300 -2001.7163 -2001.7163 2.671262e-05 2.7407345e-05 3.3995561e-05 1.8734953e-05 -2001.7163 0 1297305 -2001.7163 -2001.7163 -3.1797256e-07 -2.4877763e-07 3.077608e-07 -1.0129008e-06 -2001.7163 0 Loop time of 2.33666 on 1 procs for 682 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.71315055 -2001.71633028 -2001.71633028 Force two-norm initial, final = 5.06381 3.68334e-09 Force max component initial, final = 3.09415 8.97102e-10 Final line search alpha, max atom move = 1 8.97102e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8953 | 1.8953 | 1.8953 | 0.0 | 81.11 Neigh | 0.15039 | 0.15039 | 0.15039 | 0.0 | 6.44 Comm | 0.097688 | 0.097688 | 0.097688 | 0.0 | 4.18 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.03 Other | | 0.1924 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 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 : 1297305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297305 -2001.1009 -2001.1009 4045.0322 -4560.128 4645.8332 12049.391 -2001.1009 0 1297400 -2001.1288 -2001.1288 30.552429 -39.563343 167.0533 -35.832674 -2001.1288 0 1297500 -2001.129 -2001.129 -10.486989 13.486867 -39.338533 -5.609301 -2001.129 0 1297600 -2001.129 -2001.129 2.137769 -5.2748135 6.6811033 5.0070172 -2001.129 0 1297700 -2001.129 -2001.129 2.9574472 12.429586 -10.002937 6.4456932 -2001.129 0 1297800 -2001.129 -2001.129 -2.6415711 0.16367156 -5.3367794 -2.7516054 -2001.129 0 1297900 -2001.129 -2001.129 0.37186656 1.2451953 -0.33917769 0.20958203 -2001.129 0 1298000 -2001.129 -2001.129 0.25225554 0.2948106 0.20605695 0.25589907 -2001.129 0 1298100 -2001.129 -2001.129 -0.042337155 -0.16204754 -0.24304816 0.27808424 -2001.129 0 1298200 -2001.129 -2001.129 0.0076469693 0.010272184 0.0097778343 0.00289089 -2001.129 0 1298300 -2001.129 -2001.129 1.0454401e-06 0.00083173674 -0.00018948867 -0.00063911176 -2001.129 0 1298400 -2001.129 -2001.129 -3.0859694e-05 -2.7877553e-05 -3.156321e-05 -3.3138318e-05 -2001.129 0 1298457 -2001.129 -2001.129 -4.6167968e-08 -8.2765641e-08 -1.50557e-08 -4.0682564e-08 -2001.129 0 Loop time of 4.18605 on 1 procs for 1152 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 = -2001.10087523 -2001.12898844 -2001.12898844 Force two-norm initial, final = 10.3036 8.3582e-11 Force max component initial, final = 8.66113 5.95151e-11 Final line search alpha, max atom move = 1 5.95151e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3527 | 3.3527 | 3.3527 | 0.0 | 80.09 Neigh | 0.3069 | 0.3069 | 0.3069 | 0.0 | 7.33 Comm | 0.13533 | 0.13533 | 0.13533 | 0.0 | 3.23 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.01 Modify | 0.0013192 | 0.0013192 | 0.0013192 | 0.0 | 0.03 Other | | 0.3895 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 176 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 : 1298457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298457 -2000.2518 -2000.2518 6135.8999 -4128.4843 4816.0052 17720.179 -2000.2518 0 1298500 -2000.3053 -2000.3053 -180.99442 -385.39698 570.71066 -728.29694 -2000.3053 0 1298600 -2000.3074 -2000.3074 -207.11206 -391.3898 -286.53177 56.585377 -2000.3074 0 1298700 -2000.3075 -2000.3075 10.006864 12.57399 7.6259452 9.8206553 -2000.3075 0 1298800 -2000.3075 -2000.3075 -1.8154393 -2.5893305 -0.51200638 -2.344981 -2000.3075 0 1298900 -2000.3075 -2000.3075 0.41444582 0.54237647 0.60838105 0.092579949 -2000.3075 0 1299000 -2000.3075 -2000.3075 0.027868687 0.029480856 -0.033183008 0.087308213 -2000.3075 0 1299100 -2000.3075 -2000.3075 0.0011156177 -0.00016520315 0.0009329766 0.0025790798 -2000.3075 0 1299200 -2000.3075 -2000.3075 -2.101514e-05 -2.8133321e-05 -1.6386205e-05 -1.8525894e-05 -2000.3075 0 1299249 -2000.3075 -2000.3075 -8.2099051e-08 2.3942497e-07 -2.4343443e-07 -2.4228769e-07 -2000.3075 0 Loop time of 3.23682 on 1 procs for 792 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.2517541 -2000.30747996 -2000.30747996 Force two-norm initial, final = 14.21 3.74035e-10 Force max component initial, final = 12.7397 1.75045e-10 Final line search alpha, max atom move = 1 1.75045e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2881 | 2.2881 | 2.2881 | 0.0 | 70.69 Neigh | 0.41482 | 0.41482 | 0.41482 | 0.0 | 12.82 Comm | 0.14037 | 0.14037 | 0.14037 | 0.0 | 4.34 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.03 Other | | 0.3924 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 153 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299249 -1999.3425 -1999.3425 6632.6581 -3954.0826 4492.7976 19359.259 -1999.3425 0 1299300 -1999.4062 -1999.4062 -137.07305 -220.12006 -251.27916 60.180079 -1999.4062 0 1299400 -1999.4089 -1999.4089 6.1881849 37.334996 35.127924 -53.898365 -1999.4089 0 1299500 -1999.4089 -1999.4089 18.019244 0.32376124 37.976237 15.757733 -1999.4089 0 1299600 -1999.4089 -1999.4089 -6.121898 -9.7802647 -1.5671858 -7.0182435 -1999.4089 0 1299700 -1999.4089 -1999.4089 -1.2574136 -0.15842044 -2.2271085 -1.3867119 -1999.4089 0 1299800 -1999.4089 -1999.4089 -0.89613054 -0.38893647 -1.2116892 -1.087766 -1999.4089 0 1299900 -1999.4089 -1999.4089 -1.3808302 -1.462705 -1.4940218 -1.1857639 -1999.4089 0 1300000 -1999.4089 -1999.4089 -0.3215894 -0.49181917 0.009755546 -0.48270457 -1999.4089 0 1300100 -1999.4089 -1999.4089 0.0013954063 0.0017655747 0.0017367796 0.00068386457 -1999.4089 0 1300200 -1999.4089 -1999.4089 6.2871889e-06 -2.7272173e-05 -5.479735e-06 5.1613474e-05 -1999.4089 0 1300300 -1999.4089 -1999.4089 6.7746428e-07 1.0157758e-06 1.1380824e-06 -1.2146538e-07 -1999.4089 0 1300320 -1999.4089 -1999.4089 -1.8223167e-08 4.9505945e-08 1.7250366e-07 -2.7667911e-07 -1999.4089 0 Loop time of 3.07824 on 1 procs for 1071 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.34247469 -1999.4089212 -1999.4089212 Force two-norm initial, final = 15.3357 3.00705e-10 Force max component initial, final = 13.9221 1.98961e-10 Final line search alpha, max atom move = 1 1.98961e-10 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2549 | 2.2549 | 2.2549 | 0.0 | 73.25 Neigh | 0.41226 | 0.41226 | 0.41226 | 0.0 | 13.39 Comm | 0.12633 | 0.12633 | 0.12633 | 0.0 | 4.10 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.01 Modify | 0.015464 | 0.015464 | 0.015464 | 0.0 | 0.50 Other | | 0.269 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 196 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300320 -1998.4835 -1998.4835 6459.1669 -3397.5853 3939.7539 18835.332 -1998.4835 0 1300400 -1998.5452 -1998.5452 127.13897 205.45622 -179.94643 355.90713 -1998.5452 0 1300500 -1998.5458 -1998.5458 -253.73367 -597.74223 -341.17316 177.71439 -1998.5458 0 1300600 -1998.5458 -1998.5458 1.6262008 57.632731 -36.326217 -16.427912 -1998.5458 0 1300700 -1998.5458 -1998.5458 -4.7170214 -4.0350078 -7.5583058 -2.5577507 -1998.5458 0 1300800 -1998.5458 -1998.5458 0.12019542 -0.25407458 0.4548559 0.15980494 -1998.5458 0 1300900 -1998.5458 -1998.5458 0.1133162 0.142044 0.2225693 -0.024664694 -1998.5458 0 1301000 -1998.5458 -1998.5458 0.07082581 0.085981683 0.085763365 0.040732383 -1998.5458 0 1301100 -1998.5458 -1998.5458 -0.0014062285 -0.0018513407 -0.0018143601 -0.00055298469 -1998.5458 0 1301200 -1998.5458 -1998.5458 -4.212533e-07 4.5449524e-06 -4.4793151e-06 -1.3293972e-06 -1998.5458 0 1301300 -1998.5458 -1998.5458 -4.886213e-07 -1.7309207e-08 -1.1072694e-06 -3.4128526e-07 -1998.5458 0 1301319 -1998.5458 -1998.5458 6.6214387e-08 -1.3684272e-07 1.6401111e-07 1.7147477e-07 -1998.5458 0 Loop time of 3.2972 on 1 procs for 999 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 = -1998.48347137 -1998.54578112 -1998.54578112 Force two-norm initial, final = 14.7928 2.05772e-10 Force max component initial, final = 13.5497 1.23349e-10 Final line search alpha, max atom move = 1 1.23349e-10 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6138 | 2.6138 | 2.6138 | 0.0 | 79.27 Neigh | 0.19271 | 0.19271 | 0.19271 | 0.0 | 5.84 Comm | 0.13256 | 0.13256 | 0.13256 | 0.0 | 4.02 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.010023 | 0.010023 | 0.010023 | 0.0 | 0.30 Other | | 0.3478 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301319 -1997.7355 -1997.7355 5649.4975 -2822.0498 3267.1673 16503.375 -1997.7355 0 1301400 -1997.7835 -1997.7835 265.44271 488.60551 275.63004 32.092573 -1997.7835 0 1301500 -1997.784 -1997.784 -67.911623 -51.440676 -196.47504 44.180845 -1997.784 0 1301600 -1997.784 -1997.784 3.976296 -9.8051585 14.488844 7.2452022 -1997.784 0 1301700 -1997.784 -1997.784 0.232821 2.0630642 -4.3046187 2.9400175 -1997.784 0 1301800 -1997.784 -1997.784 1.4735514 0.62298392 1.3202978 2.4773726 -1997.784 0 1301900 -1997.784 -1997.784 0.017543839 0.07041086 -0.0054801518 -0.012299192 -1997.784 0 1302000 -1997.784 -1997.784 -0.0021221724 -0.0036915937 -0.0055724424 0.0028975188 -1997.784 0 1302100 -1997.784 -1997.784 1.0363794e-05 6.6736987e-06 7.7823083e-06 1.6635374e-05 -1997.784 0 1302120 -1997.784 -1997.784 4.3820626e-07 5.1528427e-07 5.9387234e-07 2.0546219e-07 -1997.784 0 Loop time of 3.53675 on 1 procs for 801 steps with 116 atoms 41.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.73552274 -1997.78402791 -1997.78402791 Force two-norm initial, final = 12.927 6.06309e-10 Force max component initial, final = 11.876 4.2746e-10 Final line search alpha, max atom move = 1 4.2746e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5435 | 2.5435 | 2.5435 | 0.0 | 71.92 Neigh | 0.53699 | 0.53699 | 0.53699 | 0.0 | 15.18 Comm | 0.1599 | 0.1599 | 0.1599 | 0.0 | 4.52 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.03 Other | | 0.2951 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 184 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302120 -1997.1281 -1997.1281 4563.0854 -2224.4482 2484.3719 13429.332 -1997.1281 0 1302200 -1997.16 -1997.16 16.519773 276.65381 -520.76118 293.66669 -1997.16 0 1302300 -1997.1605 -1997.1605 -37.060969 -63.134666 138.18178 -186.23003 -1997.1605 0 1302400 -1997.1605 -1997.1605 -6.1765104 6.126793 -14.230956 -10.425369 -1997.1605 0 1302500 -1997.1605 -1997.1605 -0.96301507 -12.453794 4.3103389 5.2544098 -1997.1605 0 1302600 -1997.1605 -1997.1605 0.62222502 1.9899527 1.0074648 -1.1307425 -1997.1605 0 1302700 -1997.1605 -1997.1605 0.1269647 0.27596609 -0.085374737 0.19030276 -1997.1605 0 1302800 -1997.1605 -1997.1605 0.0053278108 -0.017687543 -0.015515501 0.049186477 -1997.1605 0 1302900 -1997.1605 -1997.1605 -0.0010746188 -0.0011967628 -0.00073056399 -0.0012965296 -1997.1605 0 1302986 -1997.1605 -1997.1605 -7.7810619e-06 -7.6348897e-06 -7.2997647e-06 -8.4085314e-06 -1997.1605 0 Loop time of 4.1548 on 1 procs for 866 steps with 116 atoms 40.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.12807589 -1997.16054283 -1997.16054283 Force two-norm initial, final = 10.4916 1.10733e-08 Force max component initial, final = 9.66666 6.05247e-09 Final line search alpha, max atom move = 1 6.05247e-09 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1251 | 3.1251 | 3.1251 | 0.0 | 75.22 Neigh | 0.48745 | 0.48745 | 0.48745 | 0.0 | 11.73 Comm | 0.19885 | 0.19885 | 0.19885 | 0.0 | 4.79 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.03 Other | | 0.342 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 205 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302986 -1996.6754 -1996.6754 3512.7127 -1606.79 1895.3214 10249.607 -1996.6754 0 1303000 -1996.6905 -1996.6905 -344.53505 -837.62007 -1873.5629 1677.5779 -1996.6905 0 1303100 -1996.6939 -1996.6939 16.959473 21.785203 40.103401 -11.010185 -1996.6939 0 1303200 -1996.6939 -1996.6939 6.1862513 9.5185691 2.3586044 6.6815803 -1996.6939 0 1303300 -1996.6939 -1996.6939 0.50808929 -8.8051682 -0.90990503 11.239341 -1996.6939 0 1303400 -1996.6939 -1996.6939 0.29968662 -0.077602494 1.7602554 -0.78359302 -1996.6939 0 1303500 -1996.6939 -1996.6939 0.21388898 0.8018479 0.18812695 -0.3483079 -1996.6939 0 1303600 -1996.6939 -1996.6939 -0.011379121 0.20116086 -0.052216645 -0.18308158 -1996.6939 0 1303700 -1996.6939 -1996.6939 0.026949931 0.007355831 0.048285203 0.02520876 -1996.6939 0 1303800 -1996.6939 -1996.6939 0.0029071364 0.0044538271 0.0035628458 0.00070473628 -1996.6939 0 1303893 -1996.6939 -1996.6939 -7.9308531e-06 -9.249236e-07 -2.0542041e-05 -2.3255946e-06 -1996.6939 0 Loop time of 3.33543 on 1 procs for 907 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 = -1996.6753827 -1996.69394563 -1996.69394563 Force two-norm initial, final = 7.9814 6.36198e-08 Force max component initial, final = 7.37961 1.47925e-08 Final line search alpha, max atom move = 1 1.47925e-08 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5939 | 2.5939 | 2.5939 | 0.0 | 77.77 Neigh | 0.31906 | 0.31906 | 0.31906 | 0.0 | 9.57 Comm | 0.11822 | 0.11822 | 0.11822 | 0.0 | 3.54 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.03 Other | | 0.303 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303893 -1996.3842 -1996.3842 2224.7004 -1152.6578 1207.2707 6619.4883 -1996.3842 0 1303900 -1996.3895 -1996.3895 235.16489 296.45755 -399.62506 808.66219 -1996.3895 0 1304000 -1996.392 -1996.392 9.679536 64.235177 -39.739898 4.5433288 -1996.392 0 1304100 -1996.392 -1996.392 -2.1333251 -3.2010826 -4.4498749 1.2509821 -1996.392 0 1304200 -1996.392 -1996.392 10.208531 10.10866 15.284436 5.2324957 -1996.392 0 1304300 -1996.392 -1996.392 -1.108461 -2.421602 -0.56373681 -0.34004422 -1996.392 0 1304400 -1996.392 -1996.392 -0.07742946 0.035086842 0.077609473 -0.34498469 -1996.392 0 1304500 -1996.392 -1996.392 -0.00038177712 8.6443136e-05 -0.0031336187 0.0019018442 -1996.392 0 1304600 -1996.392 -1996.392 -1.8668596e-05 -1.8227071e-05 -1.8781416e-05 -1.8997299e-05 -1996.392 0 1304605 -1996.392 -1996.392 -1.1133454e-06 -1.6325771e-06 -6.7645944e-07 -1.0309997e-06 -1996.392 0 Loop time of 2.63366 on 1 procs for 712 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 = -1996.38423406 -1996.39204665 -1996.39204665 Force two-norm initial, final = 5.16282 2.80464e-08 Force max component initial, final = 4.76685 5.94438e-09 Final line search alpha, max atom move = 1 5.94438e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.936 | 1.936 | 1.936 | 0.0 | 73.51 Neigh | 0.33261 | 0.33261 | 0.33261 | 0.0 | 12.63 Comm | 0.051569 | 0.051569 | 0.051569 | 0.0 | 1.96 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.03 Other | | 0.3124 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 154 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304605 -1996.2564 -1996.2564 1018.7808 -430.50957 518.66945 2968.1825 -1996.2564 0 1304700 -1996.258 -1996.258 -12.927888 -20.658336 -19.472238 1.3469105 -1996.258 0 1304800 -1996.258 -1996.258 0.80185323 -3.9578496 -4.5758779 10.939287 -1996.258 0 1304900 -1996.258 -1996.258 -0.24697102 -0.70589109 0.1682406 -0.20326256 -1996.258 0 1305000 -1996.258 -1996.258 0.250982 1.8295572 -1.121386 0.04477487 -1996.258 0 1305100 -1996.258 -1996.258 0.058276052 0.010599519 0.11754516 0.04668348 -1996.258 0 1305200 -1996.258 -1996.258 0.0087675748 -0.0082720574 0.025043084 0.0095316978 -1996.258 0 1305300 -1996.258 -1996.258 0.0015999164 0.0025439894 0.0016511824 0.0006045775 -1996.258 0 1305400 -1996.258 -1996.258 3.8533465e-06 -3.5000782e-06 -4.0884919e-06 1.914861e-05 -1996.258 0 1305457 -1996.258 -1996.258 -9.1328745e-08 -5.3613502e-07 -1.9726967e-07 4.5941845e-07 -1996.258 0 Loop time of 3.03505 on 1 procs for 852 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 = -1996.2564488 -1996.25803215 -1996.25803215 Force two-norm initial, final = 2.30169 5.43355e-10 Force max component initial, final = 2.13772 3.86155e-10 Final line search alpha, max atom move = 1 3.86155e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4427 | 2.4427 | 2.4427 | 0.0 | 80.48 Neigh | 0.18315 | 0.18315 | 0.18315 | 0.0 | 6.03 Comm | 0.15101 | 0.15101 | 0.15101 | 0.0 | 4.98 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.03 Other | | 0.2569 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305457 -1996.2913 -1996.2913 -300.47875 29.340618 -145.08235 -785.69453 -1996.2913 0 1305500 -1996.2914 -1996.2914 5.3873222 33.370954 21.449754 -38.658742 -1996.2914 0 1305600 -1996.2914 -1996.2914 -1.1054232 -1.0899924 -1.3722753 -0.8540019 -1996.2914 0 1305648 -1996.2914 -1996.2914 0.28360937 0.2328426 0.12615563 0.49182987 -1996.2914 0 Loop time of 0.783638 on 1 procs for 191 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 = -1996.29128555 -1996.2913799 -1996.2913799 Force two-norm initial, final = 0.598499 0.000626119 Force max component initial, final = 0.565898 0.000354241 Final line search alpha, max atom move = 1 0.000354241 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43587 | 0.43587 | 0.43587 | 0.0 | 55.62 Neigh | 0.19436 | 0.19436 | 0.19436 | 0.0 | 24.80 Comm | 0.057431 | 0.057431 | 0.057431 | 0.0 | 7.33 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.03 Other | | 0.09569 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305648 -1996.4896 -1996.4896 -1408.5348 725.24897 -730.86595 -4219.9873 -1996.4896 0 1305700 -1996.4928 -1996.4928 33.481067 131.26532 4.8842685 -35.706387 -1996.4928 0 1305800 -1996.4929 -1996.4929 -62.442256 -83.796666 -57.852103 -45.677998 -1996.4929 0 1305900 -1996.4929 -1996.4929 -1.591658 -2.3631419 -0.53777686 -1.8740554 -1996.4929 0 1306000 -1996.4929 -1996.4929 -1.8258566 0.75317245 -2.5403101 -3.6904322 -1996.4929 0 1306100 -1996.4929 -1996.4929 0.044315138 0.13913534 -0.0019621016 -0.0042278214 -1996.4929 0 1306200 -1996.4929 -1996.4929 0.0039962282 0.018072691 0.044664035 -0.050748042 -1996.4929 0 1306300 -1996.4929 -1996.4929 0.00065194041 0.0033541301 -0.0066394231 0.0052411142 -1996.4929 0 1306302 -1996.4929 -1996.4929 0.012389325 0.0090509305 0.013120456 0.014996587 -1996.4929 0 Loop time of 2.47875 on 1 procs for 654 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 = -1996.4895691 -1996.49287827 -1996.49287827 Force two-norm initial, final = 3.28333 1.59296e-05 Force max component initial, final = 3.0394 1.08012e-05 Final line search alpha, max atom move = 1 1.08012e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8971 | 1.8971 | 1.8971 | 0.0 | 76.53 Neigh | 0.30735 | 0.30735 | 0.30735 | 0.0 | 12.40 Comm | 0.068745 | 0.068745 | 0.068745 | 0.0 | 2.77 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.03 Other | | 0.2046 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 Neighbor list builds = 137 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 : 1306302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306302 -1996.8501 -1996.8501 -2400.0947 1398.3352 -1239.738 -7358.8814 -1996.8501 0 1306400 -1996.8609 -1996.8609 11.963531 19.027698 73.009176 -56.14628 -1996.8609 0 1306500 -1996.8609 -1996.8609 -15.270213 19.687446 -33.922764 -31.57532 -1996.8609 0 1306600 -1996.8609 -1996.8609 -1.8891452 0.73994392 5.1437736 -11.551153 -1996.8609 0 1306700 -1996.8609 -1996.8609 -0.85397208 -1.127866 1.5413421 -2.9753924 -1996.8609 0 1306800 -1996.8609 -1996.8609 -0.091338792 -0.035884174 -0.072400097 -0.16573211 -1996.8609 0 1306900 -1996.8609 -1996.8609 -0.081630354 0.00071204864 -0.16929693 -0.076306184 -1996.8609 0 1307000 -1996.8609 -1996.8609 -0.27184852 -0.65470923 -0.54738144 0.38654511 -1996.8609 0 1307100 -1996.8609 -1996.8609 0.037537462 0.017025629 0.044631565 0.050955193 -1996.8609 0 1307200 -1996.8609 -1996.8609 -0.00042461516 -0.00046982333 -0.00047317704 -0.00033084512 -1996.8609 0 1307300 -1996.8609 -1996.8609 1.5963878e-07 1.2724059e-06 1.1016889e-06 -1.8951785e-06 -1996.8609 0 1307352 -1996.8609 -1996.8609 -3.2972102e-06 -2.3443566e-06 -2.7290399e-06 -4.818234e-06 -1996.8609 0 Loop time of 4.03078 on 1 procs for 1050 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.85009412 -1996.86091643 -1996.86091643 Force two-norm initial, final = 5.75503 4.4117e-09 Force max component initial, final = 5.29974 3.47005e-09 Final line search alpha, max atom move = 1 3.47005e-09 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1966 | 3.1966 | 3.1966 | 0.0 | 79.30 Neigh | 0.32175 | 0.32175 | 0.32175 | 0.0 | 7.98 Comm | 0.10687 | 0.10687 | 0.10687 | 0.0 | 2.65 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.001297 | 0.001297 | 0.001297 | 0.0 | 0.03 Other | | 0.404 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 154 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307352 -1997.3697 -1997.3697 -3477.2201 1773.4263 -1775.2674 -10429.819 -1997.3697 0 1307400 -1997.3907 -1997.3907 -150.01897 -185.77892 -210.65958 -53.618413 -1997.3907 0 1307500 -1997.3917 -1997.3917 71.520421 63.090134 72.484468 78.986661 -1997.3917 0 1307600 -1997.3917 -1997.3917 -7.162806 -5.9131411 -16.78435 1.2090736 -1997.3917 0 1307700 -1997.3917 -1997.3917 -6.313839 -4.9543592 -8.0435158 -5.9436421 -1997.3917 0 1307800 -1997.3917 -1997.3917 0.054873403 -0.001582502 0.10688584 0.059316869 -1997.3917 0 1307900 -1997.3917 -1997.3917 -0.00072612222 0.0059570213 -0.0058377708 -0.0022976171 -1997.3917 0 1308000 -1997.3917 -1997.3917 2.8464442e-06 -2.3837048e-06 8.9250794e-06 1.997958e-06 -1997.3917 0 1308100 -1997.3917 -1997.3917 2.6283135e-08 3.0410936e-08 1.0204754e-07 -5.3609072e-08 -1997.3917 0 1308184 -1997.3917 -1997.3917 2.5596254e-08 5.2709897e-09 3.4184217e-08 3.7333556e-08 -1997.3917 0 Loop time of 3.24435 on 1 procs for 832 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.36971401 -1997.39168851 -1997.39168851 Force two-norm initial, final = 8.13393 4.94006e-11 Force max component initial, final = 7.51028 2.68836e-11 Final line search alpha, max atom move = 1 2.68836e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4665 | 2.4665 | 2.4665 | 0.0 | 76.02 Neigh | 0.32385 | 0.32385 | 0.32385 | 0.0 | 9.98 Comm | 0.19807 | 0.19807 | 0.19807 | 0.0 | 6.10 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.03 Other | | 0.2547 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 138 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308184 -1998.0368 -1998.0368 -4610.7522 2213.0598 -2528.0659 -13517.251 -1998.0368 0 1308200 -1998.0679 -1998.0679 -282.9829 -163.60175 -173.32771 -512.01925 -1998.0679 0 1308300 -1998.0729 -1998.0729 -49.294257 -69.79167 -41.522321 -36.568782 -1998.0729 0 1308400 -1998.073 -1998.073 23.166803 11.749306 79.789422 -22.038318 -1998.073 0 1308500 -1998.073 -1998.073 -3.6856486 -4.8873372 -5.5687017 -0.60090687 -1998.073 0 1308600 -1998.073 -1998.073 -0.99629113 -6.1320851 3.1166582 0.026553482 -1998.073 0 1308700 -1998.073 -1998.073 -0.23795719 -1.9499139 -0.2173843 1.4534266 -1998.073 0 1308743 -1998.073 -1998.073 -0.01533877 -0.0030205581 -0.18196525 0.13896949 -1998.073 0 Loop time of 2.73434 on 1 procs for 559 steps with 116 atoms 37.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.03678435 -1998.07299509 -1998.07299509 Force two-norm initial, final = 10.5361 0.000170776 Force max component initial, final = 9.73152 0.000130973 Final line search alpha, max atom move = 1 0.000130973 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8646 | 1.8646 | 1.8646 | 0.0 | 68.19 Neigh | 0.58206 | 0.58206 | 0.58206 | 0.0 | 21.29 Comm | 0.084202 | 0.084202 | 0.084202 | 0.0 | 3.08 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.02 Other | | 0.2027 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 Neighbor list builds = 178 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308743 -1998.8311 -1998.8311 -5396.4791 2632.9422 -3108.3647 -15714.015 -1998.8311 0 1308800 -1998.8795 -1998.8795 -298.97315 -157.31427 283.51631 -1023.1215 -1998.8795 0 1308900 -1998.8811 -1998.8811 -64.471268 -90.267184 -116.82914 13.682521 -1998.8811 0 1309000 -1998.8811 -1998.8811 4.0368294 -2.6756736 24.075771 -9.2896097 -1998.8811 0 1309100 -1998.8811 -1998.8811 0.58819364 -1.1146453 -0.1883593 3.0675856 -1998.8811 0 1309200 -1998.8811 -1998.8811 0.39475583 -0.065943305 0.55317666 0.69703412 -1998.8811 0 1309300 -1998.8811 -1998.8811 0.03969919 -0.016457681 -0.033724835 0.16928009 -1998.8811 0 1309400 -1998.8811 -1998.8811 -0.027532632 -0.039829769 -0.033429925 -0.0093382004 -1998.8811 0 1309500 -1998.8811 -1998.8811 0.00016734875 0.0032015353 0.0018868015 -0.0045862905 -1998.8811 0 1309600 -1998.8811 -1998.8811 1.8189738e-05 5.8537401e-05 -2.0101021e-05 1.6132835e-05 -1998.8811 0 1309678 -1998.8811 -1998.8811 1.2150921e-06 1.6268718e-06 7.8345396e-07 1.2349505e-06 -1998.8811 0 Loop time of 4.02405 on 1 procs for 935 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.83111038 -1998.88112944 -1998.88112944 Force two-norm initial, final = 12.2824 1.57804e-09 Force max component initial, final = 11.3101 1.17048e-09 Final line search alpha, max atom move = 1 1.17048e-09 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.952 | 2.952 | 2.952 | 0.0 | 73.36 Neigh | 0.53989 | 0.53989 | 0.53989 | 0.0 | 13.42 Comm | 0.17851 | 0.17851 | 0.17851 | 0.0 | 4.44 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.03 Other | | 0.3524 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 Neighbor list builds = 214 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309678 -1999.7108 -1999.7108 -6043.1879 3021.105 -3773.4997 -17377.169 -1999.7108 0 1309700 -1999.764 -1999.764 143.38072 84.67492 -246.84709 592.31434 -1999.764 0 1309800 -1999.7708 -1999.7708 8.5621675 48.608036 88.311137 -111.23267 -1999.7708 0 1309900 -1999.7712 -1999.7712 -17.225365 -39.623461 6.9276656 -18.980299 -1999.7712 0 1310000 -1999.7712 -1999.7712 0.5180991 -10.365421 3.9056796 8.0140382 -1999.7712 0 1310100 -1999.7712 -1999.7712 2.4251467 3.8582607 -1.6920799 5.1092594 -1999.7712 0 1310200 -1999.7712 -1999.7712 -0.020229789 0.013731466 -0.15054456 0.076123724 -1999.7712 0 1310300 -1999.7712 -1999.7712 0.2146483 0.033142976 0.3650964 0.24570554 -1999.7712 0 1310400 -1999.7712 -1999.7712 0.00038336268 0.002208869 0.0021429926 -0.0032017736 -1999.7712 0 1310500 -1999.7712 -1999.7712 -1.971724e-05 -5.7856706e-05 -0.00027720695 0.00027591194 -1999.7712 0 1310600 -1999.7712 -1999.7712 -9.2772294e-08 -2.9281663e-07 1.0921182e-07 -9.4712073e-08 -1999.7712 0 1310644 -1999.7712 -1999.7712 6.3230781e-08 1.4423634e-07 3.1118789e-08 1.4337216e-08 -1999.7712 0 Loop time of 3.5047 on 1 procs for 966 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.71082247 -1999.7711938 -1999.7711938 Force two-norm initial, final = 13.62 1.08937e-10 Force max component initial, final = 12.5033 1.03735e-10 Final line search alpha, max atom move = 1 1.03735e-10 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6177 | 2.6177 | 2.6177 | 0.0 | 74.69 Neigh | 0.36991 | 0.36991 | 0.36991 | 0.0 | 10.55 Comm | 0.19445 | 0.19445 | 0.19445 | 0.0 | 5.55 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.03 Other | | 0.3214 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62517 ave 62517 max 62517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62517 Ave neighs/atom = 538.94 Neighbor list builds = 184 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310644 -2000.6002 -2000.6002 -5720.8878 3587.0209 -4022.001 -16727.683 -2000.6002 0 1310700 -2000.6569 -2000.6569 -1532.5792 -2022.3657 -1739.4974 -835.87456 -2000.6569 0 1310800 -2000.659 -2000.659 -14.811137 16.038556 -43.236116 -17.235851 -2000.659 0 1310900 -2000.659 -2000.659 -26.011045 -19.04706 -25.531533 -33.454541 -2000.659 0 1311000 -2000.659 -2000.659 0.20007287 1.167276 0.48105245 -1.0481098 -2000.659 0 1311100 -2000.659 -2000.659 0.21025598 1.1324156 -0.20651113 -0.29513652 -2000.659 0 1311200 -2000.659 -2000.659 0.085214239 0.28004401 -0.23474564 0.21034435 -2000.659 0 1311300 -2000.659 -2000.659 0.0032973262 0.0024848171 -0.0077940446 0.015201206 -2000.659 0 1311400 -2000.659 -2000.659 4.2845408e-06 -8.8496275e-05 8.8725249e-05 1.2624648e-05 -2000.659 0 1311410 -2000.659 -2000.659 4.1352997e-07 -1.9544353e-05 1.8262693e-05 2.5222498e-06 -2000.659 0 Loop time of 3.47172 on 1 procs for 766 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.60023935 -2000.6590085 -2000.6590085 Force two-norm initial, final = 13.2903 2.52628e-08 Force max component initial, final = 12.032 1.40514e-08 Final line search alpha, max atom move = 1 1.40514e-08 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4368 | 2.4368 | 2.4368 | 0.0 | 70.19 Neigh | 0.52406 | 0.52406 | 0.52406 | 0.0 | 15.10 Comm | 0.19963 | 0.19963 | 0.19963 | 0.0 | 5.75 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.03 Other | | 0.3101 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62589 ave 62589 max 62589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62589 Ave neighs/atom = 539.56 Neighbor list builds = 191 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311410 -2001.3711 -2001.3711 -4979.5722 3790.1985 -4280.4036 -14448.511 -2001.3711 0 1311500 -2001.4139 -2001.4139 126.11519 -273.70458 52.999676 599.05049 -2001.4139 0 1311600 -2001.4144 -2001.4144 -9.8332625 -8.2708842 -7.3993609 -13.829542 -2001.4144 0 1311700 -2001.4144 -2001.4144 2.6538301 4.3978086 -5.7140516 9.2777334 -2001.4144 0 1311800 -2001.4144 -2001.4144 2.0818654 13.041006 -6.4391723 -0.35623723 -2001.4144 0 1311900 -2001.4144 -2001.4144 1.4713914 1.2388715 2.4678841 0.70741844 -2001.4144 0 1312000 -2001.4144 -2001.4144 -0.66489951 -1.6507671 0.19528792 -0.53921934 -2001.4144 0 1312100 -2001.4144 -2001.4144 -0.2041998 -0.23795126 -0.11449308 -0.26015508 -2001.4144 0 1312200 -2001.4144 -2001.4144 0.078478736 0.015525541 0.1617014 0.05820927 -2001.4144 0 1312300 -2001.4144 -2001.4144 -0.0024053881 -0.0012918585 -0.0042700701 -0.0016542357 -2001.4144 0 1312400 -2001.4144 -2001.4144 0.0001409421 0.00013298907 0.00016530526 0.00012453198 -2001.4144 0 1312471 -2001.4144 -2001.4144 2.5679022e-08 -7.6065392e-07 6.2561746e-07 2.1207352e-07 -2001.4144 0 Loop time of 3.30012 on 1 procs for 1061 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 = -2001.37107545 -2001.41438303 -2001.41438303 Force two-norm initial, final = 11.7165 2.49334e-09 Force max component initial, final = 10.3894 5.46715e-10 Final line search alpha, max atom move = 1 5.46715e-10 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.479 | 2.479 | 2.479 | 0.0 | 75.12 Neigh | 0.41344 | 0.41344 | 0.41344 | 0.0 | 12.53 Comm | 0.10993 | 0.10993 | 0.10993 | 0.0 | 3.33 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.04 Other | | 0.2963 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 172 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312471 -2001.8507 -2001.8507 -2924.5592 4080.3299 -4142.4083 -8711.5993 -2001.8507 0 1312500 -2001.8656 -2001.8656 -69.716106 -56.846594 -122.58937 -29.712351 -2001.8656 0 1312600 -2001.867 -2001.867 -26.11926 -41.682414 -3.1721404 -33.503227 -2001.867 0 1312700 -2001.867 -2001.867 -25.299176 -39.892365 -14.574386 -21.430779 -2001.867 0 1312800 -2001.867 -2001.867 36.226184 35.856459 20.067376 52.754718 -2001.867 0 1312900 -2001.867 -2001.867 -0.34276577 -3.665578 3.184194 -0.54691332 -2001.867 0 1313000 -2001.867 -2001.867 -0.054325488 -0.032315702 -0.065220301 -0.06544046 -2001.867 0 1313100 -2001.867 -2001.867 -0.0071597303 -0.025539383 -0.018619064 0.022679256 -2001.867 0 1313200 -2001.867 -2001.867 0.001382669 0.0013253733 0.0013035814 0.0015190524 -2001.867 0 1313300 -2001.867 -2001.867 -1.7643812e-07 6.9240378e-07 3.0641397e-07 -1.5281321e-06 -2001.867 0 1313364 -2001.867 -2001.867 -2.7890758e-07 -6.9634561e-07 -7.9329385e-08 -6.1047755e-08 -2001.867 0 Loop time of 3.7773 on 1 procs for 893 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.85073618 -2001.86701814 -2001.86701814 Force two-norm initial, final = 7.83721 5.08831e-10 Force max component initial, final = 6.26258 5.0042e-10 Final line search alpha, max atom move = 1 5.0042e-10 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8415 | 2.8415 | 2.8415 | 0.0 | 75.23 Neigh | 0.43013 | 0.43013 | 0.43013 | 0.0 | 11.39 Comm | 0.17513 | 0.17513 | 0.17513 | 0.0 | 4.64 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.03 Other | | 0.3292 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 152 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313364 -2001.8557 -2001.8557 146.24065 4021.2615 -3592.5182 9.9785781 -2001.8557 0 1313400 -2001.8561 -2001.8561 -0.42979439 -0.65094541 -0.17328383 -0.46515393 -2001.8561 0 1313500 -2001.8561 -2001.8561 -0.0039919278 0.18543809 -0.11963677 -0.077777109 -2001.8561 0 1313600 -2001.8561 -2001.8561 3.4797971e-06 2.1647377e-05 2.9726329e-06 -1.4180619e-05 -2001.8561 0 1313700 -2001.8561 -2001.8561 -8.7651934e-07 -3.3255754e-06 -4.0539678e-07 1.1014141e-06 -2001.8561 0 1313749 -2001.8561 -2001.8561 9.5319219e-08 5.4263713e-08 1.7506402e-08 2.1418754e-07 -2001.8561 0 Loop time of 1.5605 on 1 procs for 385 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.85574442 -2001.85610615 -2001.85610615 Force two-norm initial, final = 3.87583 1.77498e-10 Force max component initial, final = 2.89037 1.53953e-10 Final line search alpha, max atom move = 1 1.53953e-10 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3482 | 1.3482 | 1.3482 | 0.0 | 86.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054986 | 0.054986 | 0.054986 | 0.0 | 3.52 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.03 Other | | 0.1567 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 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 : 1313749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313749 -2001.2926 -2001.2926 3850.9017 3541.2131 -2732.47 10743.962 -2001.2926 0 1313800 -2001.3139 -2001.3139 25.200911 487.48313 -439.81183 27.931434 -2001.3139 0 1313900 -2001.3148 -2001.3148 -92.355369 -183.00383 -147.95182 53.889539 -2001.3148 0 1314000 -2001.3148 -2001.3148 7.5503978 -5.7686477 -4.4720736 32.891915 -2001.3148 0 1314100 -2001.3148 -2001.3148 4.7994444 4.9150123 3.2185874 6.2647335 -2001.3148 0 1314200 -2001.3148 -2001.3148 0.93502848 0.99036299 0.90120602 0.91351645 -2001.3148 0 1314287 -2001.3148 -2001.3148 0.065768377 0.14203027 0.25622312 -0.20094826 -2001.3148 0 Loop time of 2.72351 on 1 procs for 538 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.29264039 -2001.3147718 -2001.3147718 Force two-norm initial, final = 8.78908 0.000259724 Force max component initial, final = 7.72251 0.000184217 Final line search alpha, max atom move = 1 0.000184217 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8634 | 1.8634 | 1.8634 | 0.0 | 68.42 Neigh | 0.47209 | 0.47209 | 0.47209 | 0.0 | 17.33 Comm | 0.094534 | 0.094534 | 0.094534 | 0.0 | 3.47 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.03 Other | | 0.2926 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 164 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314287 -2000.2379 -2000.2379 7418.9144 2744.2986 -1613.8134 21126.258 -2000.2379 0 1314300 -2000.3023 -2000.3023 1623.2606 998.61852 3144.4584 726.70495 -2000.3023 0 1314400 -2000.3172 -2000.3172 68.21672 61.347916 99.859481 43.442764 -2000.3172 0 1314500 -2000.3176 -2000.3176 -98.593606 -103.67005 -103.13928 -88.97149 -2000.3176 0 1314600 -2000.3176 -2000.3176 -20.796212 -21.621806 -29.665117 -11.101714 -2000.3176 0 1314700 -2000.3176 -2000.3176 0.099218757 -0.69731565 0.35662962 0.63834231 -2000.3176 0 1314800 -2000.3176 -2000.3176 -1.079872 -0.51385875 -1.3939595 -1.3317977 -2000.3176 0 1314900 -2000.3176 -2000.3176 -0.0010717432 -0.0057698581 -0.009799953 0.012354582 -2000.3176 0 1315000 -2000.3176 -2000.3176 -4.4029084e-06 -0.00024595134 -0.00038264314 0.00061538576 -2000.3176 0 1315085 -2000.3176 -2000.3176 -1.0016347e-07 -5.331144e-08 -4.9900854e-07 2.5182958e-07 -2000.3176 0 Loop time of 3.16031 on 1 procs for 798 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.23789888 -2000.31756658 -2000.31756658 Force two-norm initial, final = 16.2323 4.58927e-10 Force max component initial, final = 15.1878 3.58876e-10 Final line search alpha, max atom move = 1 3.58876e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3014 | 2.3014 | 2.3014 | 0.0 | 72.82 Neigh | 0.38645 | 0.38645 | 0.38645 | 0.0 | 12.23 Comm | 0.15521 | 0.15521 | 0.15521 | 0.0 | 4.91 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.03 Other | | 0.3161 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 154 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315085 -1998.8946 -1998.8946 9896.4369 1584.8598 -593.51036 28697.961 -1998.8946 0 1315100 -1999.0129 -1999.0129 -1459.2042 -2576.3222 -194.42541 -1606.8651 -1999.0129 0 1315200 -1999.033 -1999.033 471.28786 736.86895 120.51637 556.47825 -1999.033 0 1315300 -1999.0332 -1999.0332 -16.396548 -27.821407 -10.778746 -10.589491 -1999.0332 0 1315400 -1999.0333 -1999.0333 -2.7058356 12.182826 -13.096224 -7.2041091 -1999.0333 0 1315500 -1999.0333 -1999.0333 0.19110295 0.17084487 -0.15218129 0.55464529 -1999.0333 0 1315597 -1999.0333 -1999.0333 -0.038255147 -0.089603248 0.07370409 -0.098866283 -1999.0333 0 Loop time of 2.12853 on 1 procs for 512 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.89460382 -1999.03327245 -1999.03327245 Force two-norm initial, final = 21.8368 0.000119508 Force max component initial, final = 20.6382 7.10937e-05 Final line search alpha, max atom move = 1 7.10937e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3764 | 1.3764 | 1.3764 | 0.0 | 64.67 Neigh | 0.42879 | 0.42879 | 0.42879 | 0.0 | 20.14 Comm | 0.070691 | 0.070691 | 0.070691 | 0.0 | 3.32 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.03 Other | | 0.2519 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 194 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 : 1315597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315597 -1997.47 -1997.47 10775.346 233.57718 65.835243 32026.626 -1997.47 0 1315600 -1997.5057 -1997.5057 14449.275 3469.7718 1505.3714 38372.681 -1997.5057 0 1315700 -1997.6388 -1997.6388 52.343479 55.637417 32.862693 68.530328 -1997.6388 0 1315800 -1997.6392 -1997.6392 -70.643009 -28.11651 -163.71467 -20.097848 -1997.6392 0 1315900 -1997.6392 -1997.6392 -12.65867 3.4687474 -19.269634 -22.175122 -1997.6392 0 1316000 -1997.6392 -1997.6392 3.8936121 -2.2630713 10.097905 3.8460026 -1997.6392 0 1316100 -1997.6392 -1997.6392 16.532161 14.310041 24.238703 11.047738 -1997.6392 0 1316200 -1997.6392 -1997.6392 0.93981084 1.3035254 0.21655039 1.2993567 -1997.6392 0 1316300 -1997.6392 -1997.6392 0.00016863302 0.0025921537 0.0049401284 -0.0070263831 -1997.6392 0 1316400 -1997.6392 -1997.6392 1.8026344e-08 -6.7094827e-07 -2.2942761e-07 9.5445492e-07 -1997.6392 0 1316500 -1997.6392 -1997.6392 -4.5826607e-08 -8.2988357e-08 -2.167915e-08 -3.2812314e-08 -1997.6392 0 1316501 -1997.6392 -1997.6392 1.345811e-07 -2.3486742e-08 2.0061123e-07 2.2661881e-07 -1997.6392 0 Loop time of 3.18897 on 1 procs for 904 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 = -1997.46999004 -1997.63919743 -1997.63919743 Force two-norm initial, final = 24.3338 2.29636e-10 Force max component initial, final = 23.0427 1.63037e-10 Final line search alpha, max atom move = 1 1.63037e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3812 | 2.3812 | 2.3812 | 0.0 | 74.67 Neigh | 0.39359 | 0.39359 | 0.39359 | 0.0 | 12.34 Comm | 0.11166 | 0.11166 | 0.11166 | 0.0 | 3.50 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.03 Other | | 0.3012 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 231 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316501 -1996.0988 -1996.0988 10806.495 -560.88098 427.76823 32552.598 -1996.0988 0 1316600 -1996.2678 -1996.2678 -959.74555 -816.1584 -1060.7761 -1002.3022 -1996.2678 0 1316700 -1996.2686 -1996.2686 -21.447492 25.215299 -23.464071 -66.093705 -1996.2686 0 1316800 -1996.2686 -1996.2686 14.537796 50.313388 41.233883 -47.933882 -1996.2686 0 1316900 -1996.2686 -1996.2686 5.7682361 -8.2252315 28.146879 -2.6169392 -1996.2686 0 1317000 -1996.2686 -1996.2686 3.5756774 2.2488903 4.698544 3.7795979 -1996.2686 0 1317100 -1996.2686 -1996.2686 -0.36879097 -0.48050816 -0.20264456 -0.4232202 -1996.2686 0 1317200 -1996.2686 -1996.2686 0.73699953 0.85005591 0.55054865 0.81039405 -1996.2686 0 1317206 -1996.2686 -1996.2686 -0.13001117 -0.11969583 -0.15119787 -0.11913981 -1996.2686 0 Loop time of 2.81094 on 1 procs for 705 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.09877775 -1996.26858017 -1996.26858017 Force two-norm initial, final = 24.7068 0.000211332 Force max component initial, final = 23.4333 0.000108894 Final line search alpha, max atom move = 1 0.000108894 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9928 | 1.9928 | 1.9928 | 0.0 | 70.89 Neigh | 0.52805 | 0.52805 | 0.52805 | 0.0 | 18.79 Comm | 0.12245 | 0.12245 | 0.12245 | 0.0 | 4.36 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.03 Other | | 0.1667 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 244 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317206 -1994.8498 -1994.8498 10070.792 -1176.5055 623.34937 30765.532 -1994.8498 0 1317300 -1994.999 -1994.999 -123.22032 363.30244 -321.95362 -411.00978 -1994.999 0 1317400 -1995.0003 -1995.0003 -84.477494 -92.59525 -243.60049 82.763256 -1995.0003 0 1317500 -1995.0003 -1995.0003 1.6881473 11.877818 22.414299 -29.227675 -1995.0003 0 1317600 -1995.0003 -1995.0003 -4.7344673 -12.743274 9.4326314 -10.892759 -1995.0003 0 1317700 -1995.0003 -1995.0003 -0.15305919 0.61720222 -0.61718694 -0.45919285 -1995.0003 0 1317800 -1995.0003 -1995.0003 0.08273766 0.0071319115 0.036500478 0.20458059 -1995.0003 0 1317900 -1995.0003 -1995.0003 -0.0015420127 -0.0016816246 0.0047402997 -0.0076847132 -1995.0003 0 1318000 -1995.0003 -1995.0003 6.848212e-07 -7.6622318e-06 1.0650885e-05 -9.3419005e-07 -1995.0003 0 1318085 -1995.0003 -1995.0003 -1.943442e-08 -1.1582686e-07 2.6302576e-08 3.1221021e-08 -1995.0003 0 Loop time of 3.26842 on 1 procs for 879 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.84979851 -1995.00032982 -1995.00032982 Force two-norm initial, final = 23.3455 1.56334e-10 Force max component initial, final = 22.1588 8.34763e-11 Final line search alpha, max atom move = 1 8.34763e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.199 | 2.199 | 2.199 | 0.0 | 67.28 Neigh | 0.49458 | 0.49458 | 0.49458 | 0.0 | 15.13 Comm | 0.1479 | 0.1479 | 0.1479 | 0.0 | 4.53 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.03 Other | | 0.4258 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 229 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318085 -1995.3944 -1995.3944 -2904.4314 -625.38356 779.80688 -8867.7175 -1995.3944 0 1318100 -1995.4066 -1995.4066 672.69691 -628.2144 -8.0045661 2654.3097 -1995.4066 0 1318200 -1995.409 -1995.409 64.038959 145.98333 7.992429 38.14112 -1995.409 0 1318300 -1995.409 -1995.409 10.983138 18.988905 16.463561 -2.5030529 -1995.409 0 1318400 -1995.409 -1995.409 -4.5580462 0.52867692 -12.30853 -1.894286 -1995.409 0 1318500 -1995.409 -1995.409 4.6559788 21.145029 6.6498014 -13.826894 -1995.409 0 1318600 -1995.409 -1995.409 0.0032488519 -0.024171621 0.031361917 0.0025562596 -1995.409 0 1318700 -1995.409 -1995.409 -0.00032955102 0.017552647 -0.003618862 -0.014922439 -1995.409 0 1318800 -1995.409 -1995.409 -9.348552e-06 -1.8162101e-05 7.6864307e-07 -1.0652198e-05 -1995.409 0 1318889 -1995.409 -1995.409 -1.7885807e-07 -1.4711935e-07 -2.3951795e-07 -1.4993691e-07 -1995.409 0 Loop time of 2.74986 on 1 procs for 804 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 = -1995.39439344 -1995.40902814 -1995.40902814 Force two-norm initial, final = 6.74916 3.15621e-10 Force max component initial, final = 6.39033 1.7257e-10 Final line search alpha, max atom move = 1 1.7257e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2091 | 2.2091 | 2.2091 | 0.0 | 80.34 Neigh | 0.26685 | 0.26685 | 0.26685 | 0.0 | 9.70 Comm | 0.065708 | 0.065708 | 0.065708 | 0.0 | 2.39 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.03 Other | | 0.2071 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 166 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318889 -1994.168 -1994.168 9035.5535 -1554.4614 957.45106 27703.671 -1994.168 0 1318900 -1994.2651 -1994.2651 -1118.6423 -968.07792 -1156.5666 -1231.2825 -1994.2651 0 1319000 -1994.2882 -1994.2882 312.22443 182.55775 460.20758 293.90796 -1994.2882 0 1319100 -1994.2887 -1994.2887 10.275891 1.3474917 16.212785 13.267395 -1994.2887 0 1319200 -1994.2887 -1994.2887 -3.7890648 -3.5574774 -5.136202 -2.6735149 -1994.2887 0 1319300 -1994.2887 -1994.2887 2.151864 2.9986825 1.4549896 2.0019198 -1994.2887 0 1319400 -1994.2887 -1994.2887 0.42862008 0.24991062 -0.21008327 1.2460329 -1994.2887 0 1319500 -1994.2887 -1994.2887 0.20272678 0.15490475 0.23534444 0.21793115 -1994.2887 0 1319591 -1994.2887 -1994.2887 -0.014128124 -0.010615908 -0.017731325 -0.014037138 -1994.2887 0 Loop time of 2.85661 on 1 procs for 702 steps with 116 atoms 42.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.16804731 -1994.28874059 -1994.28874059 Force two-norm initial, final = 21.012 2.50032e-05 Force max component initial, final = 19.9606 1.2781e-05 Final line search alpha, max atom move = 1 1.2781e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.108 | 2.108 | 2.108 | 0.0 | 73.79 Neigh | 0.43725 | 0.43725 | 0.43725 | 0.0 | 15.31 Comm | 0.048641 | 0.048641 | 0.048641 | 0.0 | 1.70 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.03 Other | | 0.2618 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 173 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 : 1319591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319591 -1993.2335 -1993.2335 7626.9538 -1778.9854 803.54561 23856.301 -1993.2335 0 1319600 -1993.3047 -1993.3047 -5367.4868 1691.0302 -14508.288 -3285.2029 -1993.3047 0 1319700 -1993.3243 -1993.3243 -167.50153 -91.005205 -230.00087 -181.49852 -1993.3243 0 1319800 -1993.3245 -1993.3245 8.9779263 67.583134 -43.677377 3.028022 -1993.3245 0 1319900 -1993.3245 -1993.3245 -13.628016 -9.9917737 -29.689369 -1.2029062 -1993.3245 0 1320000 -1993.3245 -1993.3245 7.4756357 24.92725 7.2250501 -9.7253933 -1993.3245 0 1320100 -1993.3245 -1993.3245 0.11657307 -1.8261928 1.5458827 0.63002933 -1993.3245 0 1320200 -1993.3245 -1993.3245 -0.052445158 -0.10238646 -0.098378252 0.043429236 -1993.3245 0 1320300 -1993.3245 -1993.3245 -0.034581779 -0.12991551 0.16999289 -0.14382272 -1993.3245 0 1320400 -1993.3245 -1993.3245 -0.0056029504 -0.049261668 -0.024124425 0.056577242 -1993.3245 0 1320500 -1993.3245 -1993.3245 -0.0046216076 -0.003468784 -0.004792322 -0.0056037166 -1993.3245 0 1320509 -1993.3245 -1993.3245 -0.00029510742 -0.00022101752 -0.00028505617 -0.00037924856 -1993.3245 0 Loop time of 3.68207 on 1 procs for 918 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.23348135 -1993.32450971 -1993.32450971 Force two-norm initial, final = 18.1198 6.10599e-07 Force max component initial, final = 17.1969 2.73378e-07 Final line search alpha, max atom move = 1 2.73378e-07 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7259 | 2.7259 | 2.7259 | 0.0 | 74.03 Neigh | 0.42968 | 0.42968 | 0.42968 | 0.0 | 11.67 Comm | 0.12202 | 0.12202 | 0.12202 | 0.0 | 3.31 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.03 Other | | 0.403 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 191 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320509 -1992.4567 -1992.4567 6316.5539 -1726.1033 718.01637 19957.749 -1992.4567 0 1320600 -1992.5205 -1992.5205 224.42062 154.08733 -343.14578 862.32031 -1992.5205 0 1320700 -1992.5212 -1992.5212 -1.7123999 21.69404 -19.873006 -6.9582333 -1992.5212 0 1320800 -1992.5212 -1992.5212 1.9180288 11.026781 -6.6762783 1.4035835 -1992.5212 0 1320900 -1992.5212 -1992.5212 -0.1892635 -0.064075947 -0.016749283 -0.48696527 -1992.5212 0 1321000 -1992.5212 -1992.5212 0.061276139 0.094413352 0.11313929 -0.023724229 -1992.5212 0 1321100 -1992.5212 -1992.5212 -0.008373804 -0.027578408 -0.039860657 0.042317654 -1992.5212 0 1321200 -1992.5212 -1992.5212 -0.00067069127 0.0019549161 -0.0068842976 0.0029173077 -1992.5212 0 1321300 -1992.5212 -1992.5212 -8.5644643e-07 -2.0081071e-07 -1.5947238e-06 -7.7380478e-07 -1992.5212 0 1321329 -1992.5212 -1992.5212 2.1125094e-06 6.6799128e-09 3.6514778e-06 2.6793704e-06 -1992.5212 0 Loop time of 3.01708 on 1 procs for 820 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.45667895 -1992.5211818 -1992.5211818 Force two-norm initial, final = 15.1689 3.33267e-09 Force max component initial, final = 14.3927 2.63414e-09 Final line search alpha, max atom move = 1 2.63414e-09 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1379 | 2.1379 | 2.1379 | 0.0 | 70.86 Neigh | 0.39108 | 0.39108 | 0.39108 | 0.0 | 12.96 Comm | 0.14903 | 0.14903 | 0.14903 | 0.0 | 4.94 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.03 Other | | 0.3379 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 179 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321329 -1991.8357 -1991.8357 5118.3866 -1416.0006 643.07218 16128.088 -1991.8357 0 1321400 -1991.8773 -1991.8773 -481.38647 -473.91 -861.01447 -109.23495 -1991.8773 0 1321500 -1991.878 -1991.878 24.705144 18.76061 21.397033 33.957789 -1991.878 0 1321600 -1991.878 -1991.878 -12.639884 -23.516469 10.239789 -24.642972 -1991.878 0 1321700 -1991.878 -1991.878 -2.1449919 -2.2182782 0.44621132 -4.6629088 -1991.878 0 1321800 -1991.878 -1991.878 0.83875801 0.75478667 0.62768892 1.1337984 -1991.878 0 1321900 -1991.878 -1991.878 0.019749541 0.06693833 0.010846695 -0.018536404 -1991.878 0 1322000 -1991.878 -1991.878 0.010242715 0.0013997856 0.013208242 0.016120117 -1991.878 0 1322100 -1991.878 -1991.878 0.0006867235 -0.004501712 0.0040418723 0.0025200102 -1991.878 0 1322189 -1991.878 -1991.878 -2.5907391e-06 -2.3071376e-05 -1.4943956e-05 3.0243115e-05 -1991.878 0 Loop time of 3.42318 on 1 procs for 860 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.83567157 -1991.87798391 -1991.87798391 Force two-norm initial, final = 12.2506 2.9858e-08 Force max component initial, final = 11.6351 2.1818e-08 Final line search alpha, max atom move = 1 2.1818e-08 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4734 | 2.4734 | 2.4734 | 0.0 | 72.25 Neigh | 0.52402 | 0.52402 | 0.52402 | 0.0 | 15.31 Comm | 0.1215 | 0.1215 | 0.1215 | 0.0 | 3.55 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.03 Other | | 0.303 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 193 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 : 1322189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322189 -1991.3659 -1991.3659 3817.8333 -1180.5154 444.39788 12189.617 -1991.3659 0 1322200 -1991.3855 -1991.3855 -608.67562 -442.55158 -721.0482 -662.42709 -1991.3855 0 1322300 -1991.3903 -1991.3903 -108.42836 -83.109699 10.129049 -252.30443 -1991.3903 0 1322400 -1991.3904 -1991.3904 -6.5896618 -3.2520343 1.7180594 -18.23501 -1991.3904 0 1322500 -1991.3904 -1991.3904 -15.221902 -3.5044896 -16.031788 -26.129427 -1991.3904 0 1322600 -1991.3904 -1991.3904 -0.76514445 -0.052285803 -0.72913065 -1.5140169 -1991.3904 0 1322700 -1991.3904 -1991.3904 0.43488626 0.39484225 0.53924199 0.37057455 -1991.3904 0 1322800 -1991.3904 -1991.3904 -0.023597118 0.023598143 -0.17008248 0.075692978 -1991.3904 0 1322900 -1991.3904 -1991.3904 -0.0020907623 -0.003090324 -0.0021440909 -0.0010378719 -1991.3904 0 1323000 -1991.3904 -1991.3904 -0.00013053618 -0.0002652691 -9.5914376e-05 -3.0425068e-05 -1991.3904 0 1323060 -1991.3904 -1991.3904 -1.7675646e-07 -2.2240654e-07 -1.0063708e-07 -2.0722576e-07 -1991.3904 0 Loop time of 3.72514 on 1 procs for 871 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.3658848 -1991.39042893 -1991.39042893 Force two-norm initial, final = 9.26311 3.40957e-10 Force max component initial, final = 8.79647 1.60537e-10 Final line search alpha, max atom move = 1 1.60537e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7154 | 2.7154 | 2.7154 | 0.0 | 72.89 Neigh | 0.41739 | 0.41739 | 0.41739 | 0.0 | 11.20 Comm | 0.15133 | 0.15133 | 0.15133 | 0.0 | 4.06 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.013279 | 0.013279 | 0.013279 | 0.0 | 0.36 Other | | 0.4275 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 194 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323060 -1991.0423 -1991.0423 2629.7255 -915.5917 384.89241 8419.8758 -1991.0423 0 1323100 -1991.0536 -1991.0536 31.848742 -17.221717 -10.852588 123.62053 -1991.0536 0 1323200 -1991.0542 -1991.0542 69.171021 51.918424 172.28863 -16.69399 -1991.0542 0 1323300 -1991.0542 -1991.0542 0.64509972 2.0896192 1.4958569 -1.650177 -1991.0542 0 1323400 -1991.0542 -1991.0542 -0.23065443 10.283655 -4.122897 -6.8527216 -1991.0542 0 1323500 -1991.0542 -1991.0542 0.011994998 0.037932485 -0.15194857 0.15000108 -1991.0542 0 1323600 -1991.0542 -1991.0542 -0.017352547 -0.040292834 -0.051247714 0.039482906 -1991.0542 0 1323700 -1991.0542 -1991.0542 -0.0030475807 -0.0027681402 -0.0055778146 -0.00079678739 -1991.0542 0 1323800 -1991.0542 -1991.0542 1.5396839e-07 9.5033472e-07 1.4100983e-06 -1.8985279e-06 -1991.0542 0 1323888 -1991.0542 -1991.0542 -3.6709677e-07 -1.0732957e-06 -1.959278e-07 1.6793325e-07 -1991.0542 0 Loop time of 2.75238 on 1 procs for 828 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.04234294 -1991.05416147 -1991.05416147 Force two-norm initial, final = 6.40341 8.01953e-10 Force max component initial, final = 6.07749 7.74847e-10 Final line search alpha, max atom move = 1 7.74847e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.151 | 2.151 | 2.151 | 0.0 | 78.15 Neigh | 0.26523 | 0.26523 | 0.26523 | 0.0 | 9.64 Comm | 0.077724 | 0.077724 | 0.077724 | 0.0 | 2.82 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.04 Other | | 0.2573 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323888 -1990.8613 -1990.8613 1576.9808 -308.76177 220.4448 4819.2594 -1990.8613 0 1323900 -1990.8643 -1990.8643 68.411334 -40.399579 185.63123 60.002357 -1990.8643 0 1324000 -1990.8651 -1990.8651 -6.2501402 -12.486159 -3.7928017 -2.4714602 -1990.8651 0 1324100 -1990.8651 -1990.8651 -2.0138424 -1.5852234 1.8748168 -6.3311206 -1990.8651 0 1324200 -1990.8651 -1990.8651 -8.4637584 -5.147457 -7.5165218 -12.727297 -1990.8651 0 1324300 -1990.8651 -1990.8651 -0.079917261 -0.35912939 0.66534983 -0.54597222 -1990.8651 0 1324400 -1990.8651 -1990.8651 -0.074634142 -0.13789602 -0.14031061 0.05430421 -1990.8651 0 1324500 -1990.8651 -1990.8651 0.0073236436 0.011971981 0.0081884279 0.001810522 -1990.8651 0 1324600 -1990.8651 -1990.8651 0.0019549275 0.0019635384 0.0019338107 0.0019674333 -1990.8651 0 1324641 -1990.8651 -1990.8651 2.0121224e-06 1.0838687e-05 1.9653285e-05 -2.4455605e-05 -1990.8651 0 Loop time of 2.97056 on 1 procs for 753 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.86129799 -1990.86512007 -1990.86512007 Force two-norm initial, final = 3.64526 8.34147e-08 Force max component initial, final = 3.47912 1.76551e-08 Final line search alpha, max atom move = 1 1.76551e-08 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3354 | 2.3354 | 2.3354 | 0.0 | 78.62 Neigh | 0.32545 | 0.32545 | 0.32545 | 0.0 | 10.96 Comm | 0.071124 | 0.071124 | 0.071124 | 0.0 | 2.39 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.03 Other | | 0.2374 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62490 ave 62490 max 62490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62490 Ave neighs/atom = 538.707 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 : 1324641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324641 -1990.8216 -1990.8216 291.59042 -132.72489 23.017255 984.47888 -1990.8216 0 1324700 -1990.8218 -1990.8218 26.730524 29.086402 47.514366 3.5908049 -1990.8218 0 1324800 -1990.8218 -1990.8218 0.036667096 -0.69031267 -0.00021505295 0.80052901 -1990.8218 0 1324900 -1990.8218 -1990.8218 0.37139549 0.17316178 0.70344468 0.23758001 -1990.8218 0 1325000 -1990.8218 -1990.8218 0.40922009 0.39344158 0.34170475 0.49251394 -1990.8218 0 1325072 -1990.8218 -1990.8218 0.00027229892 0.062190608 0.064157525 -0.12553124 -1990.8218 0 Loop time of 1.68004 on 1 procs for 431 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.82159936 -1990.82179044 -1990.82179044 Force two-norm initial, final = 0.756622 0.000117292 Force max component initial, final = 0.710785 9.06324e-05 Final line search alpha, max atom move = 1 9.06324e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1863 | 1.1863 | 1.1863 | 0.0 | 70.61 Neigh | 0.21234 | 0.21234 | 0.21234 | 0.0 | 12.64 Comm | 0.055084 | 0.055084 | 0.055084 | 0.0 | 3.28 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.012727 | 0.012727 | 0.012727 | 0.0 | 0.76 Other | | 0.2135 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 1325072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325072 -1990.9219 -1990.9219 -735.387 279.30741 -89.841177 -2395.6272 -1990.9219 0 1325100 -1990.9228 -1990.9228 -335.11438 -69.612549 -778.33583 -157.39476 -1990.9228 0 1325200 -1990.9229 -1990.9229 -56.678104 -38.458922 -49.901329 -81.674062 -1990.9229 0 1325300 -1990.9229 -1990.9229 -2.907378 0.80140525 -7.8084501 -1.7150892 -1990.9229 0 1325400 -1990.9229 -1990.9229 -0.65689833 -0.25440524 -0.99904621 -0.71724354 -1990.9229 0 1325500 -1990.9229 -1990.9229 -0.0087654835 0.015972881 0.035619563 -0.077888894 -1990.9229 0 1325600 -1990.9229 -1990.9229 -0.034495377 -0.020013703 -0.054937983 -0.028534446 -1990.9229 0 1325700 -1990.9229 -1990.9229 -0.010310224 -0.017525788 0.012014274 -0.025419157 -1990.9229 0 1325800 -1990.9229 -1990.9229 0.0052526382 0.0051117787 0.004888975 0.0057571608 -1990.9229 0 1325900 -1990.9229 -1990.9229 -7.9039573e-07 -1.1571863e-06 -1.0408479e-06 -1.73153e-07 -1990.9229 0 1325953 -1990.9229 -1990.9229 -1.7581127e-07 -2.2106705e-07 -2.1271551e-07 -9.3651256e-08 -1990.9229 0 Loop time of 2.88515 on 1 procs for 881 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 = -1990.921912 -1990.92293127 -1990.92293127 Force two-norm initial, final = 1.82377 2.33342e-10 Force max component initial, final = 1.72965 1.59603e-10 Final line search alpha, max atom move = 1 1.59603e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2673 | 2.2673 | 2.2673 | 0.0 | 78.58 Neigh | 0.20764 | 0.20764 | 0.20764 | 0.0 | 7.20 Comm | 0.17393 | 0.17393 | 0.17393 | 0.0 | 6.03 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.04 Other | | 0.235 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62474 ave 62474 max 62474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62474 Ave neighs/atom = 538.569 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325953 -1991.1633 -1991.1633 -1737.9677 719.28412 -138.46228 -5794.725 -1991.1633 0 1326000 -1991.1691 -1991.1691 -282.31878 -506.4826 -181.5153 -158.95845 -1991.1691 0 1326100 -1991.1694 -1991.1694 5.4705512 -4.8550243 11.947917 9.3187606 -1991.1694 0 1326200 -1991.1694 -1991.1694 -1.7778928 -3.8725769 -1.5944175 0.13331595 -1991.1694 0 1326300 -1991.1694 -1991.1694 0.17546533 -0.36598796 -0.024184604 0.91656857 -1991.1694 0 1326400 -1991.1694 -1991.1694 0.01521285 0.010726878 0.00066722077 0.03424445 -1991.1694 0 1326500 -1991.1694 -1991.1694 0.0017461078 0.0029635287 0.002345503 -7.0708384e-05 -1991.1694 0 1326600 -1991.1694 -1991.1694 2.8884457e-05 2.536163e-05 1.831601e-05 4.2975732e-05 -1991.1694 0 1326700 -1991.1694 -1991.1694 -3.8233509e-07 -1.5768089e-06 5.1054388e-07 -8.0740297e-08 -1991.1694 0 1326727 -1991.1694 -1991.1694 2.0652795e-06 1.8237622e-06 3.5490182e-06 8.23058e-07 -1991.1694 0 Loop time of 3.06207 on 1 procs for 774 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.16333435 -1991.16938468 -1991.16938468 Force two-norm initial, final = 4.41215 3.0796e-09 Force max component initial, final = 4.18362 2.56202e-09 Final line search alpha, max atom move = 1 2.56202e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2841 | 2.2841 | 2.2841 | 0.0 | 74.59 Neigh | 0.29842 | 0.29842 | 0.29842 | 0.0 | 9.75 Comm | 0.14811 | 0.14811 | 0.14811 | 0.0 | 4.84 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.03 Other | | 0.3304 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62444 ave 62444 max 62444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62444 Ave neighs/atom = 538.31 Neighbor list builds = 138 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326727 -1991.5488 -1991.5488 -2880.8837 858.86828 -335.34938 -9166.1699 -1991.5488 0 1326800 -1991.564 -1991.564 21.963317 -148.55937 139.31384 75.135485 -1991.564 0 1326900 -1991.5642 -1991.5642 -65.247192 -79.929343 -29.919943 -85.89229 -1991.5642 0 1327000 -1991.5642 -1991.5642 -9.8292398 -14.348043 -7.5346031 -7.6050734 -1991.5642 0 1327100 -1991.5642 -1991.5642 -0.11325293 -2.7980761 3.758548 -1.3002307 -1991.5642 0 1327200 -1991.5642 -1991.5642 -1.0062539 -0.25978724 -2.1394801 -0.61949426 -1991.5642 0 1327279 -1991.5642 -1991.5642 0.35543549 -0.32204911 0.65138036 0.73697523 -1991.5642 0 Loop time of 2.06832 on 1 procs for 552 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 = -1991.54881445 -1991.5641907 -1991.5641907 Force two-norm initial, final = 6.95965 0.000866888 Force max component initial, final = 6.61694 0.000532012 Final line search alpha, max atom move = 1 0.000532012 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4695 | 1.4695 | 1.4695 | 0.0 | 71.05 Neigh | 0.27854 | 0.27854 | 0.27854 | 0.0 | 13.47 Comm | 0.099246 | 0.099246 | 0.099246 | 0.0 | 4.80 Output | 0.015789 | 0.015789 | 0.015789 | 0.0 | 0.76 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.03 Other | | 0.2046 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62421 ave 62421 max 62421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62421 Ave neighs/atom = 538.112 Neighbor list builds = 156 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327279 -1992.0825 -1992.0825 -3942.6839 1050.4876 -457.97482 -12420.565 -1992.0825 0 1327300 -1992.1079 -1992.1079 176.52224 874.772 1798.0531 -2143.2584 -1992.1079 0 1327400 -1992.1111 -1992.1111 -30.801255 -1.3164824 -52.537324 -38.54996 -1992.1111 0 1327500 -1992.1113 -1992.1113 -5.1607071 3.2053204 -10.585393 -8.1020485 -1992.1113 0 1327600 -1992.1113 -1992.1113 1.336201 -0.037739264 4.9932959 -0.94695371 -1992.1113 0 1327700 -1992.1113 -1992.1113 -0.041288319 0.61946592 -0.19032895 -0.55300193 -1992.1113 0 1327800 -1992.1113 -1992.1113 -0.0061123849 0.14177596 0.064389838 -0.22450296 -1992.1113 0 1327900 -1992.1113 -1992.1113 -0.0048713335 -0.10116392 0.20609674 -0.11954682 -1992.1113 0 1328000 -1992.1113 -1992.1113 0.0013201699 0.002522661 0.0031175135 -0.0016796649 -1992.1113 0 1328100 -1992.1113 -1992.1113 -0.001646154 -0.0016043693 -0.001876634 -0.0014574588 -1992.1113 0 1328167 -1992.1113 -1992.1113 -7.8483442e-05 -3.6073846e-05 -9.9537615e-05 -9.9838867e-05 -1992.1113 0 Loop time of 3.21274 on 1 procs for 888 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.08245147 -1992.11128692 -1992.11128692 Force two-norm initial, final = 9.4261 1.07174e-07 Force max component initial, final = 8.96454 7.20586e-08 Final line search alpha, max atom move = 1 7.20586e-08 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5603 | 2.5603 | 2.5603 | 0.0 | 79.69 Neigh | 0.37369 | 0.37369 | 0.37369 | 0.0 | 11.63 Comm | 0.083652 | 0.083652 | 0.083652 | 0.0 | 2.60 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.03 Other | | 0.1939 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 Neighbor list builds = 158 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328167 -1992.7692 -1992.7692 -4968.3193 1279.1449 -612.76315 -15571.34 -1992.7692 0 1328200 -1992.812 -1992.812 234.99304 147.31654 424.60165 133.06093 -1992.812 0 1328300 -1992.8153 -1992.8153 -138.23054 -355.89852 -120.71666 61.923573 -1992.8153 0 1328400 -1992.8155 -1992.8155 19.177588 23.469932 32.209533 1.853299 -1992.8155 0 1328500 -1992.8155 -1992.8155 3.8185167 4.0815539 3.6796062 3.6943899 -1992.8155 0 1328600 -1992.8155 -1992.8155 0.026895301 0.089725612 -0.0073625531 -0.0016771573 -1992.8155 0 1328700 -1992.8155 -1992.8155 0.0027540204 0.006092513 -0.0012374032 0.0034069514 -1992.8155 0 1328800 -1992.8155 -1992.8155 1.1743083e-05 9.1141059e-06 1.596499e-05 1.0150152e-05 -1992.8155 0 1328900 -1992.8155 -1992.8155 9.3406535e-07 -9.0090578e-06 8.878065e-06 2.9331888e-06 -1992.8155 0 1329000 -1992.8155 -1992.8155 7.6924789e-07 1.0457168e-07 8.2786003e-07 1.375312e-06 -1992.8155 0 1329044 -1992.8155 -1992.8155 1.4337875e-08 3.4563074e-08 -3.0160649e-08 3.8611199e-08 -1992.8155 0 Loop time of 3.32276 on 1 procs for 877 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.76917871 -1992.81548118 -1992.81548118 Force two-norm initial, final = 11.8198 6.0057e-11 Force max component initial, final = 11.2357 2.78604e-11 Final line search alpha, max atom move = 1 2.78604e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5104 | 2.5104 | 2.5104 | 0.0 | 75.55 Neigh | 0.3228 | 0.3228 | 0.3228 | 0.0 | 9.71 Comm | 0.18732 | 0.18732 | 0.18732 | 0.0 | 5.64 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.03 Other | | 0.3009 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 150 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329044 -1993.6126 -1993.6126 -5943.2919 1392.1071 -658.36127 -18563.622 -1993.6126 0 1329100 -1993.6781 -1993.6781 -180.57224 -193.00453 -101.65294 -247.05926 -1993.6781 0 1329200 -1993.6799 -1993.6799 -24.999524 89.433564 -252.66001 88.227873 -1993.6799 0 1329300 -1993.6799 -1993.6799 10.672001 29.419181 -4.5496046 7.1464265 -1993.6799 0 1329400 -1993.6799 -1993.6799 1.7408678 2.0085089 1.4974889 1.7166057 -1993.6799 0 1329500 -1993.6799 -1993.6799 -6.0892097 -3.7719525 -6.9641597 -7.531517 -1993.6799 0 1329600 -1993.6799 -1993.6799 0.29437072 0.41018221 0.24349794 0.22943202 -1993.6799 0 1329700 -1993.6799 -1993.6799 0.00073679886 -0.26868465 0.046482968 0.22441208 -1993.6799 0 1329800 -1993.6799 -1993.6799 -0.00030422171 0.00088676841 -0.0016935397 -0.00010589385 -1993.6799 0 1329873 -1993.6799 -1993.6799 0.00024437922 -7.730533e-05 0.00060226528 0.00020817771 -1993.6799 0 Loop time of 3.15694 on 1 procs for 829 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 = -1993.61256054 -1993.67993128 -1993.67993128 Force two-norm initial, final = 14.0879 4.92247e-07 Force max component initial, final = 13.3904 4.34279e-07 Final line search alpha, max atom move = 1 4.34279e-07 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3812 | 2.3812 | 2.3812 | 0.0 | 75.43 Neigh | 0.37458 | 0.37458 | 0.37458 | 0.0 | 11.87 Comm | 0.11457 | 0.11457 | 0.11457 | 0.0 | 3.63 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.03 Other | | 0.2853 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 144 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329873 -1994.614 -1994.614 -6933.0132 1365.2849 -824.26329 -21340.061 -1994.614 0 1329900 -1994.6969 -1994.6969 -1601.172 -2332.3146 265.61221 -2736.8135 -1994.6969 0 1330000 -1994.7041 -1994.7041 -625.12065 -211.18895 -926.70399 -737.46903 -1994.7041 0 1330100 -1994.705 -1994.705 3.0899485 5.7656869 -2.1062624 5.6104212 -1994.705 0 1330200 -1994.705 -1994.705 2.0189766 -32.783791 20.612867 18.227854 -1994.705 0 1330300 -1994.705 -1994.705 0.55155489 0.91095213 -0.82619339 1.5699059 -1994.705 0 1330400 -1994.705 -1994.705 0.073862336 0.24714624 0.066914905 -0.092474134 -1994.705 0 1330500 -1994.705 -1994.705 0.055357602 -0.21592011 -0.07117178 0.45316469 -1994.705 0 1330554 -1994.705 -1994.705 0.017973652 -0.021960419 -0.030500478 0.10638185 -1994.705 0 Loop time of 2.8349 on 1 procs for 681 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 = -1994.61399515 -1994.70497383 -1994.70497383 Force two-norm initial, final = 16.1919 0.00010877 Force max component initial, final = 15.3871 7.67072e-05 Final line search alpha, max atom move = 1 7.67072e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9609 | 1.9609 | 1.9609 | 0.0 | 69.17 Neigh | 0.51119 | 0.51119 | 0.51119 | 0.0 | 18.03 Comm | 0.091332 | 0.091332 | 0.091332 | 0.0 | 3.22 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.0070274 | 0.0070274 | 0.0070274 | 0.0 | 0.25 Other | | 0.2643 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 216 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330554 -1995.7644 -1995.7644 -7808.5364 1235.8121 -792.44415 -23868.977 -1995.7644 0 1330600 -1995.8735 -1995.8735 -294.09347 2720.1464 -3034.4294 -567.99736 -1995.8735 0 1330700 -1995.8788 -1995.8788 -67.34969 -131.44563 -26.40912 -44.194324 -1995.8788 0 1330800 -1995.8789 -1995.8789 -50.096394 -91.833383 -21.534623 -36.921177 -1995.8789 0 1330900 -1995.8789 -1995.8789 -14.180569 -24.694506 4.3730063 -22.220208 -1995.8789 0 1331000 -1995.8789 -1995.8789 -1.4906913 -10.097828 0.25398769 5.3717668 -1995.8789 0 1331100 -1995.8789 -1995.8789 -0.25051193 0.47912399 -0.70406995 -0.52658984 -1995.8789 0 1331200 -1995.8789 -1995.8789 0.010366425 -0.012156322 0.022190869 0.021064728 -1995.8789 0 1331300 -1995.8789 -1995.8789 -0.0016765558 -0.00078357585 -0.00075295923 -0.0034931323 -1995.8789 0 1331400 -1995.8789 -1995.8789 1.0738059e-05 9.1042587e-06 8.1860132e-06 1.4923906e-05 -1995.8789 0 1331500 -1995.8789 -1995.8789 -9.2245068e-09 4.6310314e-08 1.7189046e-08 -9.117288e-08 -1995.8789 0 1331517 -1995.8789 -1995.8789 -3.0884173e-08 -9.6356782e-08 -6.8182654e-08 7.1886917e-08 -1995.8789 0 Loop time of 3.81327 on 1 procs for 963 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.76438084 -1995.87889013 -1995.87889013 Force two-norm initial, final = 18.0918 1.6447e-10 Force max component initial, final = 17.2028 6.94057e-11 Final line search alpha, max atom move = 1 6.94057e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8354 | 2.8354 | 2.8354 | 0.0 | 74.36 Neigh | 0.41603 | 0.41603 | 0.41603 | 0.0 | 10.91 Comm | 0.10992 | 0.10992 | 0.10992 | 0.0 | 2.88 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.03 Other | | 0.4505 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 202 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 : 1331517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331517 -1997.0353 -1997.0353 -8322.0445 905.5587 -710.34888 -25161.343 -1997.0353 0 1331600 -1997.1651 -1997.1651 867.49888 2220.334 448.6851 -66.522436 -1997.1651 0 1331700 -1997.1673 -1997.1673 -29.127868 -32.175004 -16.294885 -38.913716 -1997.1673 0 1331800 -1997.1673 -1997.1673 5.9866065 -44.800474 32.153154 30.60714 -1997.1673 0 1331900 -1997.1673 -1997.1673 -11.809764 -9.186018 -6.0242178 -20.219058 -1997.1673 0 1332000 -1997.1673 -1997.1673 -0.64792746 -0.53196499 -0.66653388 -0.7452835 -1997.1673 0 1332100 -1997.1673 -1997.1673 0.069918114 0.13256275 0.034831652 0.04235994 -1997.1673 0 1332200 -1997.1673 -1997.1673 -0.0017563373 -0.015416806 0.0056107307 0.0045370638 -1997.1673 0 1332300 -1997.1673 -1997.1673 1.7717042e-06 6.2883097e-06 -4.4571575e-06 3.4839604e-06 -1997.1673 0 1332370 -1997.1673 -1997.1673 2.3815092e-07 3.5030836e-07 3.4490964e-07 1.923477e-08 -1997.1673 0 Loop time of 3.69807 on 1 procs for 853 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.03533424 -1997.16733858 -1997.16733858 Force two-norm initial, final = 19.0889 5.58182e-10 Force max component initial, final = 18.1253 2.52192e-10 Final line search alpha, max atom move = 1 2.52192e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5544 | 2.5544 | 2.5544 | 0.0 | 69.07 Neigh | 0.60783 | 0.60783 | 0.60783 | 0.0 | 16.44 Comm | 0.21516 | 0.21516 | 0.21516 | 0.0 | 5.82 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.03 Other | | 0.3195 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 216 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332370 -1998.3653 -1998.3653 -8518.6308 373.76877 -520.38543 -25409.276 -1998.3653 0 1332400 -1998.4926 -1998.4926 -703.74449 136.25797 2749.3067 -4996.7981 -1998.4926 0 1332500 -1998.5022 -1998.5022 65.872891 66.124494 17.395704 114.09847 -1998.5022 0 1332600 -1998.5025 -1998.5025 -4.7895743 -20.46171 13.71329 -7.6203032 -1998.5025 0 1332700 -1998.5025 -1998.5025 18.742561 -14.693976 41.823682 29.097979 -1998.5025 0 1332800 -1998.5025 -1998.5025 -5.2516481 -5.4416501 -9.6793763 -0.63391806 -1998.5025 0 1332900 -1998.5025 -1998.5025 -1.0559087 -1.403989 -1.1675191 -0.59621792 -1998.5025 0 1333000 -1998.5025 -1998.5025 -0.062112388 0.079447307 0.031850894 -0.29763536 -1998.5025 0 1333100 -1998.5025 -1998.5025 0.0082593679 0.068082815 -0.0037122667 -0.039592445 -1998.5025 0 1333200 -1998.5025 -1998.5025 0.0025907613 0.004433463 0.0079414789 -0.004602658 -1998.5025 0 1333300 -1998.5025 -1998.5025 0.0001956443 0.0002561726 0.000685115 -0.0003543547 -1998.5025 0 1333400 -1998.5025 -1998.5025 -3.0119356e-07 -1.5645804e-06 1.9309884e-06 -1.2699887e-06 -1998.5025 0 1333500 -1998.5025 -1998.5025 1.937413e-07 5.241107e-07 -2.9145429e-07 3.4856749e-07 -1998.5025 0 1333524 -1998.5025 -1998.5025 1.5110697e-07 9.2692783e-08 1.3683693e-07 2.2379121e-07 -1998.5025 0 Loop time of 3.94077 on 1 procs for 1154 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.36525896 -1998.50249812 -1998.50249812 Force two-norm initial, final = 19.2814 3.32957e-10 Force max component initial, final = 18.2945 1.61139e-10 Final line search alpha, max atom move = 1 1.61139e-10 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0709 | 3.0709 | 3.0709 | 0.0 | 77.93 Neigh | 0.37527 | 0.37527 | 0.37527 | 0.0 | 9.52 Comm | 0.12232 | 0.12232 | 0.12232 | 0.0 | 3.10 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.01 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.03 Other | | 0.3707 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 184 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333524 -1999.6493 -1999.6493 -8018.7983 -299.39533 -92.401594 -23664.598 -1999.6493 0 1333600 -1999.7683 -1999.7683 -137.22627 -25.537438 -168.41171 -217.72965 -1999.7683 0 1333700 -1999.7697 -1999.7697 -76.865016 -65.293657 11.757751 -177.05914 -1999.7697 0 1333800 -1999.7697 -1999.7697 -41.826676 4.6096656 -75.471431 -54.618264 -1999.7697 0 1333900 -1999.7697 -1999.7697 21.886242 39.362384 6.4438905 19.852452 -1999.7697 0 1334000 -1999.7697 -1999.7697 0.53533789 -0.053258156 1.6714202 -0.012148416 -1999.7697 0 1334100 -1999.7697 -1999.7697 -0.18866898 -0.67179565 -0.3640119 0.46980061 -1999.7697 0 1334200 -1999.7697 -1999.7697 0.19248389 0.010483976 0.84673945 -0.27977177 -1999.7697 0 1334300 -1999.7697 -1999.7697 0.034261915 -0.052624055 0.059964809 0.095444991 -1999.7697 0 1334400 -1999.7697 -1999.7697 -0.0045058764 0.0041615818 -0.026825326 0.0091461149 -1999.7697 0 1334500 -1999.7697 -1999.7697 -0.0054039086 0.0027179446 -0.0066561135 -0.012273557 -1999.7697 0 1334600 -1999.7697 -1999.7697 6.5590502e-07 2.6820505e-05 2.5782708e-06 -2.7431061e-05 -1999.7697 0 1334700 -1999.7697 -1999.7697 -6.804403e-09 -3.8688422e-08 -5.631412e-09 2.3906625e-08 -1999.7697 0 1334751 -1999.7697 -1999.7697 5.1460647e-08 -1.4196428e-08 4.8912025e-08 1.1966634e-07 -1999.7697 0 Loop time of 4.63773 on 1 procs for 1227 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.64933902 -1999.76971569 -1999.76971569 Force two-norm initial, final = 17.9727 1.24598e-10 Force max component initial, final = 17.0296 8.6122e-11 Final line search alpha, max atom move = 1 8.6122e-11 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6635 | 3.6635 | 3.6635 | 0.0 | 78.99 Neigh | 0.40383 | 0.40383 | 0.40383 | 0.0 | 8.71 Comm | 0.13734 | 0.13734 | 0.13734 | 0.0 | 2.96 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.01 Modify | 0.0013936 | 0.0013936 | 0.0013936 | 0.0 | 0.03 Other | | 0.4313 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 194 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334751 -2000.7256 -2000.7256 -6640.2345 -1276.4915 618.57916 -19262.791 -2000.7256 0 1334800 -2000.8026 -2000.8026 -89.506968 368.23043 -218.16277 -418.58855 -2000.8026 0 1334900 -2000.8049 -2000.8049 -3.6859885 674.44077 -548.97231 -136.52642 -2000.8049 0 1335000 -2000.805 -2000.805 0.89552759 -11.353478 12.685194 1.3548669 -2000.805 0 1335100 -2000.805 -2000.805 20.545295 22.899478 33.340178 5.3962287 -2000.805 0 1335200 -2000.805 -2000.805 0.24711207 1.4786437 7.1444861 -7.8817936 -2000.805 0 1335300 -2000.805 -2000.805 0.0066278743 -1.0618023 0.42157141 0.66011447 -2000.805 0 1335400 -2000.805 -2000.805 -0.17731487 -0.25000156 -0.11670158 -0.16524145 -2000.805 0 1335500 -2000.805 -2000.805 -0.0034980917 -7.1260108e-05 0.0021825195 -0.012605535 -2000.805 0 1335600 -2000.805 -2000.805 -9.1253598e-05 -0.00011548276 -9.2285756e-05 -6.5992282e-05 -2000.805 0 1335686 -2000.805 -2000.805 -8.2956169e-07 -9.6960353e-07 -2.9977174e-07 -1.2193098e-06 -2000.805 0 Loop time of 3.29506 on 1 procs for 935 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.7256323 -2000.8049908 -2000.8049908 Force two-norm initial, final = 14.6745 1.16676e-09 Force max component initial, final = 13.8556 8.77111e-10 Final line search alpha, max atom move = 1 8.77111e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5179 | 2.5179 | 2.5179 | 0.0 | 76.42 Neigh | 0.36497 | 0.36497 | 0.36497 | 0.0 | 11.08 Comm | 0.12425 | 0.12425 | 0.12425 | 0.0 | 3.77 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.03 Other | | 0.2866 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 202 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335686 -2001.4017 -2001.4017 -4110.028 -2241.6798 1564.496 -11652.9 -2001.4017 0 1335700 -2001.4258 -2001.4258 -3353.8831 -4794.996 -1045.6195 -4221.0338 -2001.4258 0 1335800 -2001.4303 -2001.4303 3.8523747 -6.5183292 -7.7936836 25.869137 -2001.4303 0 1335900 -2001.4304 -2001.4304 14.993027 22.257831 9.0636213 13.65763 -2001.4304 0 1336000 -2001.4304 -2001.4304 -20.553243 -20.668298 -29.205547 -11.785885 -2001.4304 0 1336100 -2001.4304 -2001.4304 3.1469693 2.0928222 4.6413428 2.706743 -2001.4304 0 1336200 -2001.4304 -2001.4304 0.020792535 0.057158319 0.022871258 -0.017651972 -2001.4304 0 1336300 -2001.4304 -2001.4304 9.778317e-06 -0.00020686275 1.5433895e-05 0.00022076381 -2001.4304 0 1336400 -2001.4304 -2001.4304 8.910953e-07 -1.1700393e-05 1.5474183e-07 1.4218937e-05 -2001.4304 0 1336500 -2001.4304 -2001.4304 1.6912272e-07 4.3791429e-07 3.8786721e-07 -3.1841333e-07 -2001.4304 0 1336514 -2001.4304 -2001.4304 2.0645082e-08 -7.6852894e-08 3.1584192e-07 -1.7705378e-07 -2001.4304 0 Loop time of 2.91093 on 1 procs for 828 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 = -2001.40174161 -2001.43042279 -2001.43042279 Force two-norm initial, final = 9.08502 3.69665e-10 Force max component initial, final = 8.37881 2.27041e-10 Final line search alpha, max atom move = 1 2.27041e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1355 | 2.1355 | 2.1355 | 0.0 | 73.36 Neigh | 0.44545 | 0.44545 | 0.44545 | 0.0 | 15.30 Comm | 0.11184 | 0.11184 | 0.11184 | 0.0 | 3.84 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.03 Other | | 0.217 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 194 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336514 -2001.5365 -2001.5365 -865.322 -3170.69 2603.1124 -2028.3885 -2001.5365 0 1336600 -2001.5375 -2001.5375 61.714496 114.72484 2.8159974 67.602655 -2001.5375 0 1336700 -2001.5375 -2001.5375 0.43420109 0.90107126 -1.0235782 1.4251102 -2001.5375 0 1336755 -2001.5375 -2001.5375 1.5563628 2.6423451 1.067669 0.95907416 -2001.5375 0 Loop time of 0.77606 on 1 procs for 241 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 = -2001.53648944 -2001.53745959 -2001.53745959 Force two-norm initial, final = 3.32613 0.00217989 Force max component initial, final = 2.27935 0.00189963 Final line search alpha, max atom move = 1 0.00189963 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5626 | 0.5626 | 0.5626 | 0.0 | 72.49 Neigh | 0.13426 | 0.13426 | 0.13426 | 0.0 | 17.30 Comm | 0.01739 | 0.01739 | 0.01739 | 0.0 | 2.24 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.03 Other | | 0.0615 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 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 : 1336755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336755 -2001.1415 -2001.1415 2585.6357 -3704.4424 3564.4822 7896.8671 -2001.1415 0 1336800 -2001.153 -2001.153 593.66358 299.06268 340.48648 1141.4416 -2001.153 0 1336900 -2001.1538 -2001.1538 49.513287 47.185096 84.510502 16.844262 -2001.1538 0 1337000 -2001.1538 -2001.1538 -4.2772184 -3.3473249 -6.3402874 -3.1440429 -2001.1538 0 1337100 -2001.1538 -2001.1538 -2.683328 -4.5848096 -3.1672538 -0.29792053 -2001.1538 0 1337200 -2001.1538 -2001.1538 -0.14374199 -0.085327257 -0.32380495 -0.022093777 -2001.1538 0 1337300 -2001.1538 -2001.1538 0.0062578799 0.055483468 0.0061128303 -0.042822659 -2001.1538 0 1337400 -2001.1538 -2001.1538 0.0031114808 -0.012688006 0.013929367 0.0080930821 -2001.1538 0 1337500 -2001.1538 -2001.1538 -6.7397981e-05 -6.8251783e-05 -6.5670156e-05 -6.8272005e-05 -2001.1538 0 1337501 -2001.1538 -2001.1538 0.00017073493 0.00016979697 0.0001754757 0.00016693212 -2001.1538 0 Loop time of 2.17375 on 1 procs for 746 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 = -2001.14147367 -2001.15383682 -2001.15383682 Force two-norm initial, final = 7.05619 2.50938e-07 Force max component initial, final = 5.67667 1.26142e-07 Final line search alpha, max atom move = 1 1.26142e-07 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7281 | 1.7281 | 1.7281 | 0.0 | 79.50 Neigh | 0.14103 | 0.14103 | 0.14103 | 0.0 | 6.49 Comm | 0.11812 | 0.11812 | 0.11812 | 0.0 | 5.43 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.03 Other | | 0.1856 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337501 -2000.3755 -2000.3755 5175.3113 -3966.2036 4114.4306 15377.707 -2000.3755 0 1337600 -2000.4195 -2000.4195 -49.926766 114.25286 -243.57145 -20.461713 -2000.4195 0 1337700 -2000.4197 -2000.4197 -6.6654702 -4.9188747 -6.7719436 -8.3055921 -2000.4197 0 1337800 -2000.4197 -2000.4197 -2.4186126 -20.599666 32.792977 -19.449149 -2000.4197 0 1337900 -2000.4197 -2000.4197 1.0345718 -1.5379993 1.5217333 3.1199814 -2000.4197 0 1338000 -2000.4197 -2000.4197 0.090165026 -0.081618399 0.2833304 0.068783082 -2000.4197 0 1338100 -2000.4197 -2000.4197 0.01054225 -0.013442298 0.046650559 -0.0015815118 -2000.4197 0 1338200 -2000.4197 -2000.4197 0.0055119866 -0.016869634 0.029517397 0.0038881968 -2000.4197 0 1338292 -2000.4197 -2000.4197 3.9704792e-08 1.647278e-06 -1.6733403e-06 1.4517667e-07 -2000.4197 0 Loop time of 2.77784 on 1 procs for 791 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 = -2000.37553839 -2000.41968586 -2000.41968586 Force two-norm initial, final = 12.4077 1.84216e-09 Force max component initial, final = 11.0556 1.20319e-09 Final line search alpha, max atom move = 1 1.20319e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0882 | 2.0882 | 2.0882 | 0.0 | 75.17 Neigh | 0.31018 | 0.31018 | 0.31018 | 0.0 | 11.17 Comm | 0.080463 | 0.080463 | 0.080463 | 0.0 | 2.90 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.03 Other | | 0.2979 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 160 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338292 -1999.4424 -1999.4424 6764.7338 -3644.3175 4191.2967 19747.222 -1999.4424 0 1338300 -1999.4914 -1999.4914 -7078.6587 -877.24635 -10156.578 -10202.152 -1999.4914 0 1338400 -1999.5106 -1999.5106 -141.72866 -1850.5007 1449.3509 -24.036253 -1999.5106 0 1338500 -1999.5112 -1999.5112 -18.858696 -0.035693064 -19.261733 -37.278662 -1999.5112 0 1338600 -1999.5112 -1999.5112 19.671459 30.223444 -7.3299928 36.120925 -1999.5112 0 1338700 -1999.5112 -1999.5112 0.84274495 0.40361288 0.029028917 2.0955931 -1999.5112 0 1338800 -1999.5112 -1999.5112 0.69925771 1.682644 0.95517816 -0.54004899 -1999.5112 0 1338900 -1999.5112 -1999.5112 0.22000409 0.8911893 -0.19390695 -0.037270078 -1999.5112 0 1339000 -1999.5112 -1999.5112 0.92346791 0.25726019 1.464529 1.0486145 -1999.5112 0 1339100 -1999.5112 -1999.5112 -0.034676708 -0.05787808 0.038950713 -0.085102758 -1999.5112 0 1339200 -1999.5112 -1999.5112 -0.00040044328 -0.0043157378 0.0033010028 -0.00018659488 -1999.5112 0 1339283 -1999.5112 -1999.5112 1.3900114e-05 3.1475618e-05 -6.1980055e-05 7.2204779e-05 -1999.5112 0 Loop time of 3.38213 on 1 procs for 991 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 = -1999.44241457 -1999.51120702 -1999.51120702 Force two-norm initial, final = 15.5314 7.28333e-08 Force max component initial, final = 14.2006 5.19204e-08 Final line search alpha, max atom move = 1 5.19204e-08 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5287 | 2.5287 | 2.5287 | 0.0 | 74.77 Neigh | 0.39599 | 0.39599 | 0.39599 | 0.0 | 11.71 Comm | 0.14001 | 0.14001 | 0.14001 | 0.0 | 4.14 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.016677 | 0.016677 | 0.016677 | 0.0 | 0.49 Other | | 0.3005 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 200 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339283 -1998.4944 -1998.4944 7091.3528 -3410.7704 3872.7249 20812.104 -1998.4944 0 1339300 -1998.5607 -1998.5607 627.66337 662.20202 548.66553 672.12256 -1998.5607 0 1339400 -1998.569 -1998.569 -222.25967 -14.960048 -270.5682 -381.25077 -1998.569 0 1339500 -1998.5691 -1998.5691 16.811551 -16.320108 28.765943 37.988817 -1998.5691 0 1339600 -1998.5691 -1998.5691 1.9430599 6.9179158 -14.235481 13.146745 -1998.5691 0 1339700 -1998.5691 -1998.5691 0.68817779 1.4605676 -0.89023658 1.4942024 -1998.5691 0 1339800 -1998.5691 -1998.5691 -0.3732541 -0.76727192 0.054690012 -0.40718039 -1998.5691 0 1339900 -1998.5691 -1998.5691 0.12952114 0.12175269 -0.0016792423 0.26848998 -1998.5691 0 1340000 -1998.5691 -1998.5691 -0.007159301 -0.019978844 0.025641443 -0.027140502 -1998.5691 0 1340100 -1998.5691 -1998.5691 -0.0036734005 -0.0060858723 -0.0026013546 -0.0023329747 -1998.5691 0 1340200 -1998.5691 -1998.5691 -1.9626741e-05 -4.6912486e-05 -2.4120004e-05 1.2152265e-05 -1998.5691 0 1340300 -1998.5691 -1998.5691 -6.5196081e-07 -8.4400067e-07 -4.309932e-08 -1.0687824e-06 -1998.5691 0 1340368 -1998.5691 -1998.5691 -4.167063e-07 -5.0846033e-07 -4.2787541e-07 -3.1378316e-07 -1998.5691 0 Loop time of 3.55688 on 1 procs for 1085 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 = -1998.49438001 -1998.56907756 -1998.56907756 Force two-norm initial, final = 16.2377 5.31637e-10 Force max component initial, final = 14.9712 3.65935e-10 Final line search alpha, max atom move = 1 3.65935e-10 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6603 | 2.6603 | 2.6603 | 0.0 | 74.79 Neigh | 0.3511 | 0.3511 | 0.3511 | 0.0 | 9.87 Comm | 0.11659 | 0.11659 | 0.11659 | 0.0 | 3.28 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.01726 | 0.01726 | 0.01726 | 0.0 | 0.49 Other | | 0.4114 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 164 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340368 -1997.6241 -1997.6241 6696.3881 -3072.7273 3371.8982 19789.993 -1997.6241 0 1340400 -1997.6858 -1997.6858 -1132.4079 -1727.165 -387.23171 -1282.8269 -1997.6858 0 1340500 -1997.6902 -1997.6902 65.531688 393.75051 125.60377 -322.75921 -1997.6902 0 1340600 -1997.6903 -1997.6903 48.44289 31.272954 61.684415 52.371301 -1997.6903 0 1340700 -1997.6903 -1997.6903 3.2058993 6.7648486 9.0785698 -6.2257204 -1997.6903 0 1340800 -1997.6903 -1997.6903 2.4067925 3.9156988 2.7907053 0.51397342 -1997.6903 0 1340900 -1997.6903 -1997.6903 -0.15265076 -0.1084922 -0.19465579 -0.1548043 -1997.6903 0 1341000 -1997.6903 -1997.6903 0.11366676 0.25341336 -0.050555795 0.13814273 -1997.6903 0 1341100 -1997.6903 -1997.6903 0.032885066 0.09986189 -0.11053449 0.1093278 -1997.6903 0 1341200 -1997.6903 -1997.6903 -0.00085606954 -0.00015989473 -0.0010370204 -0.0013712934 -1997.6903 0 Loop time of 2.98861 on 1 procs for 832 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 = -1997.62413258 -1997.69029627 -1997.69029627 Force two-norm initial, final = 15.3665 2.21728e-06 Force max component initial, final = 14.2409 9.8674e-07 Final line search alpha, max atom move = 1 9.8674e-07 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0743 | 2.0743 | 2.0743 | 0.0 | 69.41 Neigh | 0.47621 | 0.47621 | 0.47621 | 0.0 | 15.93 Comm | 0.12869 | 0.12869 | 0.12869 | 0.0 | 4.31 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.03 Other | | 0.3083 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 198 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341200 -1996.8774 -1996.8774 5785.6035 -2539.7195 2808.7994 17087.73 -1996.8774 0 1341300 -1996.9272 -1996.9272 -49.110149 -76.792697 -66.6923 -3.8454512 -1996.9272 0 1341400 -1996.9275 -1996.9275 3.1074084 5.6958976 -12.099508 15.725835 -1996.9275 0 1341500 -1996.9275 -1996.9275 1.167149 -0.58618397 1.6530818 2.4345491 -1996.9275 0 1341600 -1996.9275 -1996.9275 0.037976003 0.19429059 -0.057811489 -0.022551094 -1996.9275 0 1341700 -1996.9275 -1996.9275 -0.1002275 0.34864627 -0.40775236 -0.24157641 -1996.9275 0 1341800 -1996.9275 -1996.9275 0.038940096 0.88310127 -0.758867 -0.0074139819 -1996.9275 0 1341900 -1996.9275 -1996.9275 0.025542153 0.1870933 -0.17007913 0.059612281 -1996.9275 0 1342000 -1996.9275 -1996.9275 -0.011650289 0.0089743889 -0.022671122 -0.021254133 -1996.9275 0 1342100 -1996.9275 -1996.9275 0.012991746 0.023539067 0.0098874038 0.0055487664 -1996.9275 0 1342200 -1996.9275 -1996.9275 -0.013646771 -0.023888172 -0.013272104 -0.0037800382 -1996.9275 0 1342300 -1996.9275 -1996.9275 1.773939e-05 7.0057333e-05 7.6400835e-05 -9.3239997e-05 -1996.9275 0 1342400 -1996.9275 -1996.9275 -6.7606559e-08 -1.0483128e-06 9.3008624e-07 -8.4593143e-08 -1996.9275 0 1342467 -1996.9275 -1996.9275 -4.5222081e-08 -7.9207686e-09 -8.6359864e-08 -4.138561e-08 -1996.9275 0 Loop time of 4.29617 on 1 procs for 1267 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 = -1996.87740906 -1996.9274734 -1996.9274734 Force two-norm initial, final = 13.251 8.4074e-11 Force max component initial, final = 12.3005 6.21815e-11 Final line search alpha, max atom move = 1 6.21815e-11 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3967 | 3.3967 | 3.3967 | 0.0 | 79.06 Neigh | 0.35735 | 0.35735 | 0.35735 | 0.0 | 8.32 Comm | 0.20687 | 0.20687 | 0.20687 | 0.0 | 4.82 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0013711 | 0.0013711 | 0.0013711 | 0.0 | 0.03 Other | | 0.3336 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 191 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342467 -1996.2766 -1996.2766 4706.0297 -1978.5165 2197.0129 13899.593 -1996.2766 0 1342500 -1996.3077 -1996.3077 -345.81436 -368.63984 -299.88309 -368.92015 -1996.3077 0 1342600 -1996.3098 -1996.3098 84.762059 82.556953 115.27394 56.455282 -1996.3098 0 1342700 -1996.3098 -1996.3098 13.919658 27.477799 5.0420393 9.2391371 -1996.3098 0 1342800 -1996.3098 -1996.3098 2.307838 2.6385976 1.0923742 3.1925422 -1996.3098 0 1342900 -1996.3098 -1996.3098 -0.52275509 -0.66547958 -0.47264155 -0.43014413 -1996.3098 0 1343000 -1996.3098 -1996.3098 -0.032296884 -0.10761315 -0.073447552 0.084170046 -1996.3098 0 1343100 -1996.3098 -1996.3098 0.0020553756 -0.0084509974 0.020043247 -0.0054261229 -1996.3098 0 1343200 -1996.3098 -1996.3098 -0.00031449745 -0.00013185434 -0.0003397785 -0.00047185952 -1996.3098 0 1343300 -1996.3098 -1996.3098 -2.9813583e-07 -4.4367966e-07 1.8684411e-08 -4.6941223e-07 -1996.3098 0 1343356 -1996.3098 -1996.3098 1.5214089e-08 -1.4858966e-08 3.8678802e-08 2.1822432e-08 -1996.3098 0 Loop time of 3.02565 on 1 procs for 889 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 = -1996.27663285 -1996.30984727 -1996.30984727 Force two-norm initial, final = 10.7539 4.53296e-11 Force max component initial, final = 10.0085 2.78571e-11 Final line search alpha, max atom move = 1 2.78571e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2949 | 2.2949 | 2.2949 | 0.0 | 75.85 Neigh | 0.40824 | 0.40824 | 0.40824 | 0.0 | 13.49 Comm | 0.10287 | 0.10287 | 0.10287 | 0.0 | 3.40 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.03 Other | | 0.2184 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 172 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 : 1343356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343356 -1995.8312 -1995.8312 3522.4516 -1464.3539 1627.419 10404.29 -1995.8312 0 1343400 -1995.8489 -1995.8489 -258.85832 253.28854 -517.73622 -512.12727 -1995.8489 0 1343500 -1995.8498 -1995.8498 -54.140609 5.7973927 -32.359312 -135.85991 -1995.8498 0 1343600 -1995.8498 -1995.8498 20.249106 16.719588 -19.806023 63.833754 -1995.8498 0 1343700 -1995.8498 -1995.8498 1.3976431 1.2623202 0.51958963 2.4110195 -1995.8498 0 1343800 -1995.8498 -1995.8498 0.86251802 -1.4828948 6.078055 -2.0076061 -1995.8498 0 1343900 -1995.8498 -1995.8498 -0.29985153 -0.88247988 0.051076508 -0.068151215 -1995.8498 0 1344000 -1995.8498 -1995.8498 0.31089838 0.23425971 0.25231348 0.44612195 -1995.8498 0 1344100 -1995.8498 -1995.8498 0.0044329032 -0.087409456 0.11585343 -0.01514526 -1995.8498 0 1344200 -1995.8498 -1995.8498 1.1077963e-05 0.00015890234 -5.9237514e-05 -6.643094e-05 -1995.8498 0 1344300 -1995.8498 -1995.8498 5.0085039e-07 2.034724e-08 1.4332834e-06 4.8920533e-08 -1995.8498 0 1344400 -1995.8498 -1995.8498 -2.7433896e-08 -5.6785595e-09 -6.1441031e-08 -1.5182097e-08 -1995.8498 0 1344428 -1995.8498 -1995.8498 -2.9720519e-08 -6.7810199e-08 -3.1405612e-08 1.0054256e-08 -1995.8498 0 Loop time of 3.53093 on 1 procs for 1072 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 = -1995.83118135 -1995.84978262 -1995.84978262 Force two-norm initial, final = 8.03828 7.49193e-11 Force max component initial, final = 7.49355 4.88501e-11 Final line search alpha, max atom move = 1 4.88501e-11 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7887 | 2.7887 | 2.7887 | 0.0 | 78.98 Neigh | 0.33598 | 0.33598 | 0.33598 | 0.0 | 9.52 Comm | 0.11897 | 0.11897 | 0.11897 | 0.0 | 3.37 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.01 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.03 Other | | 0.2859 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 148 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344428 -1995.5461 -1995.5461 2075.9453 -1112.6806 941.90383 6398.6128 -1995.5461 0 1344500 -1995.5536 -1995.5536 567.1503 743.6932 404.55665 553.20106 -1995.5536 0 1344600 -1995.5537 -1995.5537 4.9036911 1.3293714 9.083666 4.2980361 -1995.5537 0 1344700 -1995.5537 -1995.5537 -0.79745654 -15.751984 13.034611 0.32500308 -1995.5537 0 1344800 -1995.5537 -1995.5537 0.48795463 0.51751627 0.26925408 0.67709356 -1995.5537 0 1344900 -1995.5537 -1995.5537 0.23500216 0.34053645 0.29771675 0.06675329 -1995.5537 0 1345000 -1995.5537 -1995.5537 0.027854947 0.0063139589 0.01878855 0.058462332 -1995.5537 0 1345100 -1995.5537 -1995.5537 0.0085158043 -0.011737666 -0.00061997786 0.037905057 -1995.5537 0 1345200 -1995.5537 -1995.5537 -8.6092294e-05 5.5739078e-05 -6.3838312e-05 -0.00025017765 -1995.5537 0 1345300 -1995.5537 -1995.5537 3.4192696e-07 5.3798962e-07 8.2461159e-08 4.0533009e-07 -1995.5537 0 1345373 -1995.5537 -1995.5537 -1.642925e-07 -2.3408364e-07 -1.8849337e-07 -7.03005e-08 -1995.5537 0 Loop time of 3.22424 on 1 procs for 945 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 = -1995.54609216 -1995.55368008 -1995.55368008 Force two-norm initial, final = 4.97593 2.78657e-10 Force max component initial, final = 4.6094 1.68651e-10 Final line search alpha, max atom move = 1 1.68651e-10 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4789 | 2.4789 | 2.4789 | 0.0 | 76.88 Neigh | 0.34251 | 0.34251 | 0.34251 | 0.0 | 10.62 Comm | 0.13829 | 0.13829 | 0.13829 | 0.0 | 4.29 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.03 Other | | 0.2633 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 160 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345373 -1995.422 -1995.422 903.69609 -407.43965 407.26232 2711.2656 -1995.422 0 1345400 -1995.4234 -1995.4234 28.443606 -56.840793 -10.624952 152.79656 -1995.4234 0 1345500 -1995.4235 -1995.4235 -2.7962368 6.0302544 1.700192 -16.119157 -1995.4235 0 1345600 -1995.4235 -1995.4235 -2.1734653 -3.8554672 -2.1962756 -0.46865316 -1995.4235 0 1345700 -1995.4235 -1995.4235 -2.1029984 -3.5820907 0.44322591 -3.1701303 -1995.4235 0 1345800 -1995.4235 -1995.4235 -0.01061225 0.098225541 -0.047075619 -0.082986673 -1995.4235 0 1345900 -1995.4235 -1995.4235 0.17490373 0.24638808 0.1024585 0.17586462 -1995.4235 0 1345905 -1995.4235 -1995.4235 -0.033056291 -0.036398508 0.023251294 -0.086021658 -1995.4235 0 Loop time of 1.8426 on 1 procs for 532 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.42201285 -1995.42348282 -1995.42348282 Force two-norm initial, final = 2.11085 9.23583e-05 Force max component initial, final = 1.95336 6.19751e-05 Final line search alpha, max atom move = 1 6.19751e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3944 | 1.3944 | 1.3944 | 0.0 | 75.68 Neigh | 0.22952 | 0.22952 | 0.22952 | 0.0 | 12.46 Comm | 0.098417 | 0.098417 | 0.098417 | 0.0 | 5.34 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.03 Other | | 0.1195 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 105 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345905 -1995.4579 -1995.4579 -310.0374 26.494298 -132.7949 -823.81162 -1995.4579 0 1346000 -1995.458 -1995.458 51.867411 8.8394403 59.209291 87.553501 -1995.458 0 1346100 -1995.458 -1995.458 -1.9003675 -0.95398175 -3.3085898 -1.4385308 -1995.458 0 1346200 -1995.458 -1995.458 -0.18177552 -0.35133019 -0.13309518 -0.060901196 -1995.458 0 1346218 -1995.458 -1995.458 -0.0081940559 0.08226689 -0.025590476 -0.081258582 -1995.458 0 Loop time of 1.08574 on 1 procs for 313 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 = -1995.45786039 -1995.45796409 -1995.45796409 Force two-norm initial, final = 0.625254 0.000101055 Force max component initial, final = 0.593554 5.92721e-05 Final line search alpha, max atom move = 1 5.92721e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77697 | 0.77697 | 0.77697 | 0.0 | 71.56 Neigh | 0.14617 | 0.14617 | 0.14617 | 0.0 | 13.46 Comm | 0.05193 | 0.05193 | 0.05193 | 0.0 | 4.78 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.03 Other | | 0.1102 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 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 : 1346218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346218 -1995.6548 -1995.6548 -1269.5709 802.65165 -599.51634 -4011.848 -1995.6548 0 1346300 -1995.658 -1995.658 86.081845 -47.127562 239.36402 66.009074 -1995.658 0 1346400 -1995.658 -1995.658 -22.750355 -13.185455 -43.065706 -11.999904 -1995.658 0 1346500 -1995.658 -1995.658 -4.3207801 -1.7725047 -3.9992783 -7.1905574 -1995.658 0 1346600 -1995.658 -1995.658 0.3616696 0.29385577 0.55998671 0.23116631 -1995.658 0 1346700 -1995.658 -1995.658 0.08662141 0.10370882 0.11190298 0.044252427 -1995.658 0 1346800 -1995.658 -1995.658 0.0074728937 -0.0009302717 -0.003756169 0.027105122 -1995.658 0 1346900 -1995.658 -1995.658 0.0057131277 0.00943592 0.0088839299 -0.0011804669 -1995.658 0 1347000 -1995.658 -1995.658 -1.2383848e-07 -1.8615061e-07 -1.0510424e-07 -8.0260596e-08 -1995.658 0 1347100 -1995.658 -1995.658 9.5026924e-08 -1.2659402e-07 -3.8214837e-07 7.9382316e-07 -1995.658 0 1347127 -1995.658 -1995.658 -1.1526862e-07 -1.2327786e-07 -2.5794851e-09 -2.199485e-07 -1995.658 0 Loop time of 2.98109 on 1 procs for 909 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 = -1995.65480799 -1995.65803778 -1995.65803778 Force two-norm initial, final = 3.1402 1.9482e-10 Force max component initial, final = 2.89048 1.58471e-10 Final line search alpha, max atom move = 1 1.58471e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4371 | 2.4371 | 2.4371 | 0.0 | 81.75 Neigh | 0.19084 | 0.19084 | 0.19084 | 0.0 | 6.40 Comm | 0.11228 | 0.11228 | 0.11228 | 0.0 | 3.77 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.03 Other | | 0.2397 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347127 -1996.0116 -1996.0116 -2542.8931 1173.1548 -1141.3938 -7660.4405 -1996.0116 0 1347200 -1996.0224 -1996.0224 -33.225103 -109.7023 -137.04844 147.07544 -1996.0224 0 1347300 -1996.0227 -1996.0227 10.732887 16.725645 20.858306 -5.3852899 -1996.0227 0 1347400 -1996.0227 -1996.0227 -7.1256996 -7.4443982 -2.8280974 -11.104603 -1996.0227 0 1347500 -1996.0227 -1996.0227 0.22079745 0.56020994 0.18621754 -0.084035143 -1996.0227 0 1347600 -1996.0227 -1996.0227 0.023918957 -0.018313409 0.077370608 0.012699672 -1996.0227 0 1347700 -1996.0227 -1996.0227 0.0014533042 0.0017203193 0.0012031005 0.0014364928 -1996.0227 0 1347800 -1996.0227 -1996.0227 3.623556e-05 4.3256831e-05 1.5221368e-05 5.0228481e-05 -1996.0227 0 1347900 -1996.0227 -1996.0227 -1.0310515e-06 -1.5109003e-07 -8.0075273e-07 -2.1413116e-06 -1996.0227 0 1347971 -1996.0227 -1996.0227 -4.1187302e-08 7.2423976e-08 -4.8387072e-09 -1.9114717e-07 -1996.0227 0 Loop time of 2.84677 on 1 procs for 844 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 = -1996.01162737 -1996.02265921 -1996.02265921 Force two-norm initial, final = 5.92283 1.5605e-10 Force max component initial, final = 5.51882 1.3771e-10 Final line search alpha, max atom move = 1 1.3771e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1241 | 2.1241 | 2.1241 | 0.0 | 74.61 Neigh | 0.35784 | 0.35784 | 0.35784 | 0.0 | 12.57 Comm | 0.14539 | 0.14539 | 0.14539 | 0.0 | 5.11 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.03 Other | | 0.2183 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 152 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347971 -1996.5262 -1996.5262 -3619.5076 1526.6742 -1597.4634 -10787.733 -1996.5262 0 1348000 -1996.5472 -1996.5472 185.79466 1311.4733 -77.613756 -676.47553 -1996.5472 0 1348100 -1996.5487 -1996.5487 -42.425354 32.681201 69.009026 -228.96629 -1996.5487 0 1348200 -1996.5488 -1996.5488 7.2133232 -5.5582884 15.091317 12.106941 -1996.5488 0 1348300 -1996.5488 -1996.5488 -0.67364771 -2.4822086 -6.7516881 7.2129536 -1996.5488 0 1348400 -1996.5488 -1996.5488 -0.14992152 -0.30040661 -0.20255219 0.053194235 -1996.5488 0 1348500 -1996.5488 -1996.5488 -0.040539214 -0.049694388 0.011745702 -0.083668957 -1996.5488 0 1348600 -1996.5488 -1996.5488 -0.01390765 -0.017397012 -0.019700346 -0.0046255907 -1996.5488 0 1348700 -1996.5488 -1996.5488 6.0997843e-05 8.2242499e-05 5.8662736e-05 4.2088294e-05 -1996.5488 0 1348705 -1996.5488 -1996.5488 -4.9788493e-07 1.101377e-05 1.6322952e-06 -1.413972e-05 -1996.5488 0 Loop time of 2.61789 on 1 procs for 734 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 = -1996.52622633 -1996.54877334 -1996.54877334 Force two-norm initial, final = 8.33431 7.10905e-07 Force max component initial, final = 7.77066 1.9011e-07 Final line search alpha, max atom move = 1 1.9011e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.887 | 1.887 | 1.887 | 0.0 | 72.08 Neigh | 0.38594 | 0.38594 | 0.38594 | 0.0 | 14.74 Comm | 0.084159 | 0.084159 | 0.084159 | 0.0 | 3.21 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.03 Other | | 0.2598 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62557 ave 62557 max 62557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62557 Ave neighs/atom = 539.284 Neighbor list builds = 190 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 : 1348705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348705 -1997.1919 -1997.1919 -4600.2138 1992.2029 -2084.1625 -13708.682 -1997.1919 0 1348800 -1997.2285 -1997.2285 47.902792 207.36394 -208.18322 144.52766 -1997.2285 0 1348900 -1997.2289 -1997.2289 -13.504534 -24.669306 -21.885624 6.0413287 -1997.2289 0 1349000 -1997.2289 -1997.2289 1.4747619 2.6849493 5.5338772 -3.7945408 -1997.2289 0 1349100 -1997.2289 -1997.2289 -4.7464998 -9.4884793 -11.897408 7.1463879 -1997.2289 0 1349200 -1997.2289 -1997.2289 0.51799129 -0.048296786 1.002122 0.60014862 -1997.2289 0 1349300 -1997.2289 -1997.2289 0.46473217 -0.033682153 -0.14375336 1.571632 -1997.2289 0 1349400 -1997.2289 -1997.2289 0.16194867 0.29677381 0.06130999 0.12776222 -1997.2289 0 1349500 -1997.2289 -1997.2289 -0.0081223953 -0.0087062466 -0.0083161549 -0.0073447844 -1997.2289 0 1349600 -1997.2289 -1997.2289 -0.00012219288 0.00054060721 -0.00071125077 -0.00019593508 -1997.2289 0 1349700 -1997.2289 -1997.2289 -4.1679102e-06 -7.6480608e-06 1.3738199e-06 -6.2294898e-06 -1997.2289 0 1349800 -1997.2289 -1997.2289 1.7931747e-06 2.204115e-06 3.1658377e-06 9.5714384e-09 -1997.2289 0 1349870 -1997.2289 -1997.2289 1.0776124e-07 5.0552669e-08 7.3427658e-08 1.9930339e-07 -1997.2289 0 Loop time of 3.83754 on 1 procs for 1165 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 = -1997.19194267 -1997.22890544 -1997.22890544 Force two-norm initial, final = 10.601 2.35572e-10 Force max component initial, final = 9.8726 1.43536e-10 Final line search alpha, max atom move = 1 1.43536e-10 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9622 | 2.9622 | 2.9622 | 0.0 | 77.19 Neigh | 0.36382 | 0.36382 | 0.36382 | 0.0 | 9.48 Comm | 0.11782 | 0.11782 | 0.11782 | 0.0 | 3.07 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0012271 | 0.0012271 | 0.0012271 | 0.0 | 0.03 Other | | 0.3922 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62581 ave 62581 max 62581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62581 Ave neighs/atom = 539.491 Neighbor list builds = 182 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349870 -1997.9927 -1997.9927 -5444.2012 2426.9858 -2643.906 -16115.684 -1997.9927 0 1349900 -1998.0398 -1998.0398 116.76016 -1651.2827 1384.7695 616.79362 -1998.0398 0 1350000 -1998.0445 -1998.0445 167.5547 413.78534 403.77653 -314.89777 -1998.0445 0 1350100 -1998.0448 -1998.0448 -26.727285 -1.7164611 -45.60965 -32.855745 -1998.0448 0 1350200 -1998.0448 -1998.0448 -0.010250432 2.4331564 1.1301448 -3.5940525 -1998.0448 0 1350300 -1998.0448 -1998.0448 2.2568473 4.865551 -1.3069978 3.2119886 -1998.0448 0 1350400 -1998.0448 -1998.0448 -3.4649213 -0.9872924 -4.3504022 -5.0570692 -1998.0448 0 1350500 -1998.0448 -1998.0448 -1.0592347 -2.1368133 -1.7069747 0.66608383 -1998.0448 0 1350600 -1998.0448 -1998.0448 -0.010142912 -0.31528439 0.20766464 0.077191007 -1998.0448 0 1350700 -1998.0448 -1998.0448 0.00021413868 0.0017086845 -0.0007480954 -0.00031817305 -1998.0448 0 1350800 -1998.0448 -1998.0448 7.7814063e-06 7.5223702e-06 9.8729723e-06 5.9488762e-06 -1998.0448 0 1350821 -1998.0448 -1998.0448 4.4551611e-06 -2.8755165e-06 2.9418636e-06 1.3299136e-05 -1998.0448 0 Loop time of 3.30306 on 1 procs for 951 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 = -1997.99268115 -1998.04480481 -1998.04480481 Force two-norm initial, final = 12.4951 1.16838e-08 Force max component initial, final = 11.6029 9.5754e-09 Final line search alpha, max atom move = 1 9.5754e-09 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4148 | 2.4148 | 2.4148 | 0.0 | 73.11 Neigh | 0.45527 | 0.45527 | 0.45527 | 0.0 | 13.78 Comm | 0.10761 | 0.10761 | 0.10761 | 0.0 | 3.26 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.03 Other | | 0.3242 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 212 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350821 -1998.8949 -1998.8949 -6133.4662 2720.4601 -3114.3559 -18006.503 -1998.8949 0 1350900 -1998.9587 -1998.9587 507.72259 341.03321 887.15879 294.97577 -1998.9587 0 1351000 -1998.9596 -1998.9596 271.02148 349.11894 151.51912 312.42638 -1998.9596 0 1351100 -1998.9597 -1998.9597 -3.3714664 1.0154245 -8.2533665 -2.8764574 -1998.9597 0 1351200 -1998.9597 -1998.9597 3.4813884 2.8481824 6.6106611 0.98532178 -1998.9597 0 1351300 -1998.9597 -1998.9597 2.2143403 1.762286 2.2677299 2.6130051 -1998.9597 0 1351400 -1998.9597 -1998.9597 0.73283286 0.170811 0.52308609 1.5046015 -1998.9597 0 1351500 -1998.9597 -1998.9597 -0.092688169 0.48744499 -0.21764033 -0.54786917 -1998.9597 0 1351600 -1998.9597 -1998.9597 0.1141384 -0.16192987 0.050901374 0.45344369 -1998.9597 0 1351634 -1998.9597 -1998.9597 0.013594881 0.095649416 0.036892092 -0.091756866 -1998.9597 0 Loop time of 2.77753 on 1 procs for 813 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 = -1998.89485898 -1998.95966255 -1998.95966255 Force two-norm initial, final = 13.9661 0.000100247 Force max component initial, final = 12.9602 6.88124e-05 Final line search alpha, max atom move = 1 6.88124e-05 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0368 | 2.0368 | 2.0368 | 0.0 | 73.33 Neigh | 0.38315 | 0.38315 | 0.38315 | 0.0 | 13.79 Comm | 0.10572 | 0.10572 | 0.10572 | 0.0 | 3.81 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.03 Other | | 0.2508 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 180 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351634 -1999.8372 -1999.8372 -6116.6317 3100.4318 -3462.0869 -17988.24 -1999.8372 0 1351700 -1999.9031 -1999.9031 -118.51805 -657.79423 -669.09124 971.33132 -1999.9031 0 1351800 -1999.9046 -1999.9046 21.44161 24.110891 -26.955841 67.16978 -1999.9046 0 1351900 -1999.9046 -1999.9046 -45.186233 -76.010576 -38.77254 -20.775583 -1999.9046 0 1352000 -1999.9046 -1999.9046 4.3153137 4.1532172 5.4191085 3.3736153 -1999.9046 0 1352100 -1999.9046 -1999.9046 -0.30910983 0.37228028 -7.1410966 5.8414869 -1999.9046 0 1352200 -1999.9046 -1999.9046 0.002468908 -0.080282788 0.10060106 -0.01291155 -1999.9046 0 1352220 -1999.9046 -1999.9046 -0.25354209 -0.048303402 0.61392866 -1.3262515 -1999.9046 0 Loop time of 2.04747 on 1 procs for 586 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 = -1999.83717364 -1999.90463276 -1999.90463276 Force two-norm initial, final = 14.0656 0.00107023 Force max component initial, final = 12.9426 0.000954299 Final line search alpha, max atom move = 1 0.000954299 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4781 | 1.4781 | 1.4781 | 0.0 | 72.19 Neigh | 0.2979 | 0.2979 | 0.2979 | 0.0 | 14.55 Comm | 0.076505 | 0.076505 | 0.076505 | 0.0 | 3.74 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.03 Other | | 0.1942 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 151 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 : 1352220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352220 -2000.7081 -2000.7081 -5532.7138 3326.5969 -3659.5974 -16265.141 -2000.7081 0 1352300 -2000.7637 -2000.7637 -361.00552 -1194.1193 -654.94501 766.04776 -2000.7637 0 1352400 -2000.7645 -2000.7645 -1.4665832 -74.515949 -170.67248 240.78868 -2000.7645 0 1352500 -2000.7645 -2000.7645 -21.522456 -32.24927 -14.882353 -17.435745 -2000.7645 0 1352600 -2000.7645 -2000.7645 1.7467796 -2.0034835 5.3777458 1.8660764 -2000.7645 0 1352700 -2000.7645 -2000.7645 -0.27797031 -1.1878406 -0.17781275 0.53174244 -2000.7645 0 1352800 -2000.7645 -2000.7645 -0.1980533 -0.15370422 -0.29297678 -0.14747889 -2000.7645 0 1352900 -2000.7645 -2000.7645 0.0022327782 0.0030678191 0.00040855619 0.0032219592 -2000.7645 0 1352932 -2000.7645 -2000.7645 9.589205e-05 0.00049536082 0.00016996977 -0.00037765444 -2000.7645 0 Loop time of 2.61767 on 1 procs for 712 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 = -2000.70814228 -2000.76451901 -2000.76451901 Force two-norm initial, final = 12.8643 6.87431e-07 Force max component initial, final = 11.6988 3.56122e-07 Final line search alpha, max atom move = 1 3.56122e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9228 | 1.9228 | 1.9228 | 0.0 | 73.46 Neigh | 0.39152 | 0.39152 | 0.39152 | 0.0 | 14.96 Comm | 0.093484 | 0.093484 | 0.093484 | 0.0 | 3.57 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.03 Other | | 0.2089 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 215 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352932 -2001.3506 -2001.3506 -3996.4326 3378.2244 -3598.5146 -11769.008 -2001.3506 0 1353000 -2001.3793 -2001.3793 106.38009 153.38016 198.74921 -32.989088 -2001.3793 0 1353100 -2001.3799 -2001.3799 -18.672216 4.0616004 -27.049611 -33.028637 -2001.3799 0 1353200 -2001.3799 -2001.3799 -3.4997275 -2.9845887 -15.844601 8.3300074 -2001.3799 0 1353300 -2001.3799 -2001.3799 -1.5505058 -3.7419713 1.7375483 -2.6470944 -2001.3799 0 1353400 -2001.3799 -2001.3799 -0.1556608 -0.17806671 0.24879676 -0.53771246 -2001.3799 0 1353500 -2001.3799 -2001.3799 0.051498541 0.40102134 -0.1537054 -0.092820312 -2001.3799 0 1353600 -2001.3799 -2001.3799 -0.040094705 -0.17898559 -0.044345848 0.10304732 -2001.3799 0 1353700 -2001.3799 -2001.3799 -5.0007154e-05 2.782168e-05 -5.358919e-05 -0.00012425395 -2001.3799 0 1353780 -2001.3799 -2001.3799 -9.0754637e-06 -2.1129871e-05 -2.528471e-05 1.918819e-05 -2001.3799 0 Loop time of 2.83763 on 1 procs for 848 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 = -2001.35061078 -2001.37989649 -2001.37989649 Force two-norm initial, final = 9.62939 3.87244e-08 Force max component initial, final = 8.46237 1.81791e-08 Final line search alpha, max atom move = 1 1.81791e-08 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0856 | 2.0856 | 2.0856 | 0.0 | 73.50 Neigh | 0.4051 | 0.4051 | 0.4051 | 0.0 | 14.28 Comm | 0.12973 | 0.12973 | 0.12973 | 0.0 | 4.57 Output | 0.012451 | 0.012451 | 0.012451 | 0.0 | 0.44 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.03 Other | | 0.2038 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 170 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353780 -2001.5752 -2001.5752 -1273.261 3322.5128 -3122.4975 -4019.7982 -2001.5752 0 1353800 -2001.5784 -2001.5784 -458.17762 -561.53805 -1132.5356 319.54077 -2001.5784 0 1353900 -2001.5788 -2001.5788 -5.2348266 -2.609025 -13.191965 0.096510478 -2001.5788 0 1354000 -2001.5788 -2001.5788 11.44789 14.326238 18.622758 1.3946747 -2001.5788 0 1354100 -2001.5788 -2001.5788 0.64375836 0.29393189 0.70087225 0.93647095 -2001.5788 0 1354200 -2001.5788 -2001.5788 -0.0090479352 0.018933992 -0.01407127 -0.032006527 -2001.5788 0 1354300 -2001.5788 -2001.5788 -0.0025596131 -0.0069977259 -0.0034875325 0.002806419 -2001.5788 0 1354361 -2001.5788 -2001.5788 -0.0018341545 -0.0031215286 -0.0016741002 -0.00070683477 -2001.5788 0 Loop time of 1.92124 on 1 procs for 581 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 = -2001.57516437 -2001.57877472 -2001.57877472 Force two-norm initial, final = 4.48385 2.6604e-06 Force max component initial, final = 2.88979 2.24358e-06 Final line search alpha, max atom move = 1 2.24358e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.513 | 1.513 | 1.513 | 0.0 | 78.75 Neigh | 0.16756 | 0.16756 | 0.16756 | 0.0 | 8.72 Comm | 0.068208 | 0.068208 | 0.068208 | 0.0 | 3.55 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.03 Other | | 0.1717 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 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 : 1354361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354361 -2001.2498 -2001.2498 2319.478 2974.3054 -2341.2284 6325.3569 -2001.2498 0 1354400 -2001.2572 -2001.2572 -160.81822 -76.570547 -183.23989 -222.64421 -2001.2572 0 1354500 -2001.2575 -2001.2575 10.501938 -53.772765 -8.5941069 93.872687 -2001.2575 0 1354600 -2001.2575 -2001.2575 -0.0014040927 -1.9751099 0.89591573 1.0749819 -2001.2575 0 1354700 -2001.2575 -2001.2575 -0.39863612 -2.6818026 1.1023087 0.38358557 -2001.2575 0 1354800 -2001.2575 -2001.2575 0.00097858194 -0.013968785 0.0022275615 0.01467697 -2001.2575 0 1354900 -2001.2575 -2001.2575 0.00077468204 0.012603063 -7.2581484e-05 -0.010206435 -2001.2575 0 1355000 -2001.2575 -2001.2575 2.7260325e-05 6.0875462e-05 6.184832e-06 1.4720683e-05 -2001.2575 0 1355100 -2001.2575 -2001.2575 -8.4404004e-08 -2.416651e-07 -1.5450373e-08 3.9034609e-09 -2001.2575 0 1355126 -2001.2575 -2001.2575 -2.3925251e-07 7.832899e-09 -1.8785802e-07 -5.377324e-07 -2001.2575 0 Loop time of 2.55579 on 1 procs for 765 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 = -2001.249828 -2001.25754061 -2001.25754061 Force two-norm initial, final = 5.52491 4.13495e-10 Force max component initial, final = 4.54695 3.86537e-10 Final line search alpha, max atom move = 1 3.86537e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.973 | 1.973 | 1.973 | 0.0 | 77.20 Neigh | 0.21462 | 0.21462 | 0.21462 | 0.0 | 8.40 Comm | 0.14601 | 0.14601 | 0.14601 | 0.0 | 5.71 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.03 Other | | 0.2211 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 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 : 1355126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355126 -2000.3947 -2000.3947 5883.8007 2114.0335 -1339.0597 16876.428 -2000.3947 0 1355200 -2000.4459 -2000.4459 906.12075 438.22011 1118.7967 1161.3455 -2000.4459 0 1355300 -2000.4468 -2000.4468 -5.6446444 -3.5023273 -9.0474798 -4.3841262 -2000.4468 0 1355400 -2000.4468 -2000.4468 3.307056 19.358776 -4.661625 -4.7759825 -2000.4468 0 1355500 -2000.4468 -2000.4468 0.0035087798 0.28538686 -0.079997157 -0.19486336 -2000.4468 0 1355600 -2000.4468 -2000.4468 0.020358576 0.026784692 -0.047184782 0.081475819 -2000.4468 0 1355700 -2000.4468 -2000.4468 0.024282203 0.048385462 -0.0099384634 0.034399609 -2000.4468 0 1355800 -2000.4468 -2000.4468 0.0019598468 0.0056182886 -0.00047984423 0.00074109599 -2000.4468 0 1355854 -2000.4468 -2000.4468 0.0023959653 -0.0022233697 0.0069174032 0.0024938623 -2000.4468 0 Loop time of 2.49789 on 1 procs for 728 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 = -2000.39472633 -2000.44678574 -2000.44678574 Force two-norm initial, final = 12.9662 5.54455e-06 Force max component initial, final = 12.1329 4.9746e-06 Final line search alpha, max atom move = 1 4.9746e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8171 | 1.8171 | 1.8171 | 0.0 | 72.75 Neigh | 0.3272 | 0.3272 | 0.3272 | 0.0 | 13.10 Comm | 0.12402 | 0.12402 | 0.12402 | 0.0 | 4.96 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.03 Other | | 0.2286 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 153 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355854 -1999.1819 -1999.1819 8722.2205 1181.7164 -273.41696 25258.362 -1999.1819 0 1355900 -1999.2885 -1999.2885 -196.56144 -420.61957 -114.9262 -54.138551 -1999.2885 0 1356000 -1999.2927 -1999.2927 2.4065245 0.0086883188 -168.07211 175.28299 -1999.2927 0 1356100 -1999.2929 -1999.2929 -8.0302977 -12.862317 -5.4586231 -5.7699529 -1999.2929 0 1356200 -1999.2929 -1999.2929 -5.709429 -5.3418427 10.646173 -22.432618 -1999.2929 0 1356300 -1999.2929 -1999.2929 -3.7156946 -6.3525143 -4.2815686 -0.51300088 -1999.2929 0 1356400 -1999.2929 -1999.2929 -0.051485012 -0.037040278 -0.15243685 0.035022093 -1999.2929 0 1356500 -1999.2929 -1999.2929 -0.0053156568 -0.045623707 0.0018164371 0.0278603 -1999.2929 0 1356600 -1999.2929 -1999.2929 -0.00035204716 -0.00040796798 -0.00044180246 -0.00020637103 -1999.2929 0 1356662 -1999.2929 -1999.2929 -3.6843114e-07 -4.270065e-07 -4.759932e-07 -2.0229373e-07 -1999.2929 0 Loop time of 2.86605 on 1 procs for 808 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 = -1999.18185196 -1999.29287031 -1999.29287031 Force two-norm initial, final = 19.2258 5.4939e-10 Force max component initial, final = 18.1638 3.42432e-10 Final line search alpha, max atom move = 1 3.42432e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0441 | 2.0441 | 2.0441 | 0.0 | 71.32 Neigh | 0.41966 | 0.41966 | 0.41966 | 0.0 | 14.64 Comm | 0.15269 | 0.15269 | 0.15269 | 0.0 | 5.33 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.03 Other | | 0.2486 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 206 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356662 -1997.8284 -1997.8284 10036.317 -117.33991 387.40766 29838.883 -1997.8284 0 1356700 -1997.9664 -1997.9664 -151.76516 254.6435 -198.88533 -511.05364 -1997.9664 0 1356800 -1997.9775 -1997.9775 99.476034 -33.226848 178.31094 153.34401 -1997.9775 0 1356900 -1997.9775 -1997.9775 -17.491987 -29.502904 -59.092308 36.119252 -1997.9775 0 1357000 -1997.9775 -1997.9775 -60.461061 -5.2099641 -118.36217 -57.81105 -1997.9775 0 1357100 -1997.9775 -1997.9775 2.0921307 0.47587459 3.2351649 2.5653527 -1997.9775 0 1357200 -1997.9775 -1997.9775 -0.060318683 0.12368087 -0.13822726 -0.16640967 -1997.9775 0 1357300 -1997.9775 -1997.9775 -0.015125794 -0.04761578 0.022546436 -0.020308038 -1997.9775 0 1357400 -1997.9775 -1997.9775 0.00016477649 -0.0042548179 0.0026397361 0.0021094113 -1997.9775 0 1357455 -1997.9775 -1997.9775 -4.8937315e-07 -3.0184846e-06 2.2837042e-06 -7.3333909e-07 -1997.9775 0 Loop time of 2.79741 on 1 procs for 793 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 = -1997.82844773 -1997.97750489 -1997.97750489 Force two-norm initial, final = 22.6795 5.87524e-09 Force max component initial, final = 21.4667 2.17289e-09 Final line search alpha, max atom move = 1 2.17289e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9984 | 1.9984 | 1.9984 | 0.0 | 71.44 Neigh | 0.32663 | 0.32663 | 0.32663 | 0.0 | 11.68 Comm | 0.15114 | 0.15114 | 0.15114 | 0.0 | 5.40 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.03 Other | | 0.3201 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 184 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357455 -1996.4897 -1996.4897 10419.777 -756.61664 769.50058 31246.447 -1996.4897 0 1357500 -1996.6418 -1996.6418 -1495.4246 -3565.0295 938.19434 -1859.4387 -1996.6418 0 1357600 -1996.6478 -1996.6478 -285.40437 -135.59507 -608.32612 -112.29193 -1996.6478 0 1357700 -1996.6479 -1996.6479 -29.761723 0.022497574 -39.236528 -50.071138 -1996.6479 0 1357800 -1996.6479 -1996.6479 0.97145092 -0.11860374 1.3214358 1.7115207 -1996.6479 0 1357900 -1996.6479 -1996.6479 0.77731377 -0.19988514 -1.1766109 3.7084373 -1996.6479 0 1357983 -1996.6479 -1996.6479 0.11727284 -0.0026119446 0.48390156 -0.12947108 -1996.6479 0 Loop time of 2.19583 on 1 procs for 528 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 = -1996.48973627 -1996.64792276 -1996.64792276 Force two-norm initial, final = 23.7289 0.000534529 Force max component initial, final = 22.4902 0.000348456 Final line search alpha, max atom move = 1 0.000348456 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4306 | 1.4306 | 1.4306 | 0.0 | 65.15 Neigh | 0.46058 | 0.46058 | 0.46058 | 0.0 | 20.97 Comm | 0.095639 | 0.095639 | 0.095639 | 0.0 | 4.36 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.03 Other | | 0.2082 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 190 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357983 -1995.2525 -1995.2525 9885.9904 -1330.2628 922.22883 30066.005 -1995.2525 0 1358000 -1995.3768 -1995.3768 75.120835 -1106.6942 -1142.6216 2474.6783 -1995.3768 0 1358100 -1995.3959 -1995.3959 -247.12716 -32.619757 -227.61238 -481.14933 -1995.3959 0 1358200 -1995.3968 -1995.3968 2.0661563 40.59793 -26.359232 -8.0402296 -1995.3968 0 1358300 -1995.3969 -1995.3969 -3.0045637 -8.3511103 -13.387858 12.725278 -1995.3969 0 1358400 -1995.3969 -1995.3969 -0.3836009 -0.6484478 -0.60600357 0.10364868 -1995.3969 0 1358500 -1995.3969 -1995.3969 -0.22488736 -0.99928241 -0.026765682 0.35138601 -1995.3969 0 1358600 -1995.3969 -1995.3969 0.23851583 0.28348377 0.41392145 0.01814228 -1995.3969 0 1358700 -1995.3969 -1995.3969 -0.059242461 -0.1060437 -0.017259618 -0.054424061 -1995.3969 0 1358800 -1995.3969 -1995.3969 -5.9312863e-07 4.1165681e-06 1.0052474e-07 -5.9964787e-06 -1995.3969 0 1358900 -1995.3969 -1995.3969 -3.298018e-09 2.3085057e-08 -7.5881291e-09 -2.5390981e-08 -1995.3969 0 1358913 -1995.3969 -1995.3969 -9.2093221e-08 -1.5646135e-08 -6.386428e-08 -1.9676925e-07 -1995.3969 0 Loop time of 2.18193 on 1 procs for 930 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.25247144 -1995.39685956 -1995.39685956 Force two-norm initial, final = 22.8287 1.54317e-10 Force max component initial, final = 21.6517 1.41696e-10 Final line search alpha, max atom move = 1 1.41696e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5554 | 1.5554 | 1.5554 | 0.0 | 71.29 Neigh | 0.31815 | 0.31815 | 0.31815 | 0.0 | 14.58 Comm | 0.11046 | 0.11046 | 0.11046 | 0.0 | 5.06 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.05 Other | | 0.1965 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 202 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358913 -1995.8395 -1995.8395 -3181.2006 -680.34065 881.10304 -9744.3641 -1995.8395 0 1359000 -1995.8574 -1995.8574 -60.658509 -50.839924 -50.497169 -80.638434 -1995.8574 0 1359100 -1995.8575 -1995.8575 -10.103983 -6.8494436 -11.841449 -11.621057 -1995.8575 0 1359200 -1995.8575 -1995.8575 1.6413044 0.095781342 -1.9538912 6.7820232 -1995.8575 0 1359300 -1995.8575 -1995.8575 -0.1446776 -2.8855219 2.8177155 -0.36622635 -1995.8575 0 1359400 -1995.8575 -1995.8575 0.10446342 0.12471102 0.11988991 0.068789335 -1995.8575 0 1359476 -1995.8575 -1995.8575 -0.0012807233 0.0036882528 -0.0025118165 -0.0050186063 -1995.8575 0 Loop time of 1.52219 on 1 procs for 563 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 = -1995.83947537 -1995.85753222 -1995.85753222 Force two-norm initial, final = 7.42706 5.74639e-06 Force max component initial, final = 7.02087 3.61598e-06 Final line search alpha, max atom move = 1 3.61598e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0457 | 1.0457 | 1.0457 | 0.0 | 68.70 Neigh | 0.27216 | 0.27216 | 0.27216 | 0.0 | 17.88 Comm | 0.072737 | 0.072737 | 0.072737 | 0.0 | 4.78 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.04 Other | | 0.1308 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 162 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359476 -1994.6267 -1994.6267 8853.9872 -1779.4484 1136.4902 27204.92 -1994.6267 0 1359500 -1994.7321 -1994.7321 4210.9374 4130.2529 3940.3529 4562.2065 -1994.7321 0 1359600 -1994.7434 -1994.7434 -116.02235 34.511398 -249.90351 -132.67495 -1994.7434 0 1359700 -1994.7436 -1994.7436 -37.998567 -92.823105 14.077841 -35.250437 -1994.7436 0 1359800 -1994.7436 -1994.7436 12.220074 30.735953 11.327803 -5.403533 -1994.7436 0 1359900 -1994.7436 -1994.7436 -0.83319995 -3.3055518 -1.733228 2.53918 -1994.7436 0 1360000 -1994.7436 -1994.7436 -2.0925012 -2.1061378 -1.4851062 -2.6862597 -1994.7436 0 1360100 -1994.7436 -1994.7436 -1.7043151 -1.294968 -2.1671647 -1.6508125 -1994.7436 0 1360200 -1994.7436 -1994.7436 -0.033910044 -0.24474517 0.20595574 -0.062940709 -1994.7436 0 1360300 -1994.7436 -1994.7436 -0.38990868 -0.31993988 -0.21003946 -0.63974671 -1994.7436 0 1360400 -1994.7436 -1994.7436 0.0016396596 0.054405398 0.1044054 -0.15389182 -1994.7436 0 1360500 -1994.7436 -1994.7436 0.0075692437 0.014465128 0.015317795 -0.0070751923 -1994.7436 0 1360600 -1994.7436 -1994.7436 0.00015477575 0.00053047705 0.000722214 -0.0007883638 -1994.7436 0 1360700 -1994.7436 -1994.7436 -4.1606511e-08 1.3126555e-07 5.6229174e-08 -3.1231425e-07 -1994.7436 0 1360745 -1994.7436 -1994.7436 -3.55701e-07 -1.0915346e-06 5.8875095e-07 -5.6431934e-07 -1994.7436 0 Loop time of 3.16269 on 1 procs for 1269 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 = -1994.62668476 -1994.74359913 -1994.74359913 Force two-norm initial, final = 20.6564 9.87271e-10 Force max component initial, final = 19.5976 7.86742e-10 Final line search alpha, max atom move = 1 7.86742e-10 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4244 | 2.4244 | 2.4244 | 0.0 | 76.66 Neigh | 0.2982 | 0.2982 | 0.2982 | 0.0 | 9.43 Comm | 0.16663 | 0.16663 | 0.16663 | 0.0 | 5.27 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.01 Modify | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 0.05 Other | | 0.2716 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 195 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360745 -1993.687 -1993.687 7776.8457 -1735.6269 1127.9722 23938.192 -1993.687 0 1360800 -1993.7754 -1993.7754 -32.879201 279.22205 -32.520872 -345.33879 -1993.7754 0 1360900 -1993.7777 -1993.7777 -10.307335 -8.892478 -5.7635999 -16.265926 -1993.7777 0 1361000 -1993.7777 -1993.7777 6.4584764 9.162752 -8.0837754 18.296453 -1993.7777 0 1361100 -1993.7777 -1993.7777 -0.81260304 -1.1049889 -0.28082989 -1.0519903 -1993.7777 0 1361200 -1993.7777 -1993.7777 0.11762581 0.069687418 0.2709388 0.012251203 -1993.7777 0 1361205 -1993.7777 -1993.7777 -0.16949014 -0.27607018 -0.092842543 -0.13955768 -1993.7777 0 Loop time of 1.04538 on 1 procs for 460 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.68704896 -1993.77771611 -1993.77771611 Force two-norm initial, final = 18.1751 0.000298422 Force max component initial, final = 17.2524 0.000199062 Final line search alpha, max atom move = 1 0.000199062 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72133 | 0.72133 | 0.72133 | 0.0 | 69.00 Neigh | 0.19952 | 0.19952 | 0.19952 | 0.0 | 19.09 Comm | 0.039982 | 0.039982 | 0.039982 | 0.0 | 3.82 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.05 Other | | 0.08388 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 169 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361205 -1992.9056 -1992.9056 6339.431 -1802.3388 956.63273 19863.999 -1992.9056 0 1361300 -1992.9696 -1992.9696 -117.81115 165.12174 21.352115 -539.90729 -1992.9696 0 1361400 -1992.9699 -1992.9699 -12.534123 70.442869 96.62478 -204.67002 -1992.9699 0 1361500 -1992.9699 -1992.9699 6.6184494 9.771044 5.8210189 4.2632853 -1992.9699 0 1361600 -1992.9699 -1992.9699 1.3736877 2.4266935 1.8959829 -0.2016131 -1992.9699 0 1361700 -1992.9699 -1992.9699 -0.015030098 -0.075026399 0.057219909 -0.027283804 -1992.9699 0 1361800 -1992.9699 -1992.9699 -0.018773064 0.042336068 -0.087735129 -0.010920131 -1992.9699 0 1361900 -1992.9699 -1992.9699 -0.0033193571 0.0005896286 -0.013153965 0.002606265 -1992.9699 0 1362000 -1992.9699 -1992.9699 -3.6019925e-06 -5.1786916e-07 -4.7105636e-06 -5.5775446e-06 -1992.9699 0 1362100 -1992.9699 -1992.9699 2.4098204e-07 1.1840735e-07 4.1188384e-07 1.9265492e-07 -1992.9699 0 1362200 -1992.9699 -1992.9699 -9.6270971e-09 -1.4450658e-08 2.6713031e-08 -4.1143664e-08 -1992.9699 0 1362203 -1992.9699 -1992.9699 3.3113117e-09 4.8256712e-11 -2.9052637e-09 1.2790942e-08 -1992.9699 0 Loop time of 2.11705 on 1 procs for 998 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 = -1992.9056445 -1992.96986523 -1992.96986523 Force two-norm initial, final = 15.114 2.10583e-11 Force max component initial, final = 14.3222 9.22235e-12 Final line search alpha, max atom move = 1 9.22235e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5981 | 1.5981 | 1.5981 | 0.0 | 75.48 Neigh | 0.23739 | 0.23739 | 0.23739 | 0.0 | 11.21 Comm | 0.07159 | 0.07159 | 0.07159 | 0.0 | 3.38 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.05 Other | | 0.2086 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 169 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362203 -1992.2788 -1992.2788 5156.4768 -1490.8547 841.45653 16118.829 -1992.2788 0 1362300 -1992.321 -1992.321 -4.399772 -624.84479 -255.98663 867.6321 -1992.321 0 1362400 -1992.3212 -1992.3212 16.707824 -16.908212 26.525542 40.506143 -1992.3212 0 1362500 -1992.3212 -1992.3212 -2.4180858 -3.8920441 3.3026125 -6.6648257 -1992.3212 0 1362600 -1992.3212 -1992.3212 0.2202541 -0.073718175 3.0304852 -2.2960047 -1992.3212 0 1362700 -1992.3212 -1992.3212 0.013851444 0.074589998 0.058375054 -0.091410719 -1992.3212 0 1362800 -1992.3212 -1992.3212 -0.026956032 -0.017883571 -0.018563948 -0.044420577 -1992.3212 0 1362900 -1992.3212 -1992.3212 -0.00067637991 -0.0008606901 -0.0029662722 0.0017978226 -1992.3212 0 1362942 -1992.3212 -1992.3212 -1.7342704e-05 -0.00018717153 -0.00020473927 0.00033988268 -1992.3212 0 Loop time of 2.38673 on 1 procs for 739 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.27881485 -1992.32118724 -1992.32118724 Force two-norm initial, final = 12.2562 1.19592e-06 Force max component initial, final = 11.626 2.47324e-07 Final line search alpha, max atom move = 1 2.47324e-07 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7296 | 1.7296 | 1.7296 | 0.0 | 72.47 Neigh | 0.27375 | 0.27375 | 0.27375 | 0.0 | 11.47 Comm | 0.15841 | 0.15841 | 0.15841 | 0.0 | 6.64 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.03 Other | | 0.2241 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 161 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362942 -1991.8042 -1991.8042 3834.706 -1225.3249 552.67164 12176.771 -1991.8042 0 1363000 -1991.8283 -1991.8283 -497.34133 -1051.7212 -348.62703 -91.67577 -1991.8283 0 1363100 -1991.8288 -1991.8288 7.7539261 -15.630433 15.847612 23.044599 -1991.8288 0 1363200 -1991.8288 -1991.8288 -6.7163153 -6.769208 -6.1613672 -7.2183707 -1991.8288 0 1363300 -1991.8288 -1991.8288 0.080078439 -1.7988988 0.92307708 1.1160571 -1991.8288 0 1363400 -1991.8288 -1991.8288 -0.034253131 -0.025282001 -0.079926775 0.0024493837 -1991.8288 0 1363500 -1991.8288 -1991.8288 -0.0051673126 0.002121138 -0.041281046 0.02365797 -1991.8288 0 1363522 -1991.8288 -1991.8288 -0.001357696 0.0017128292 -0.0023156085 -0.0034703087 -1991.8288 0 Loop time of 0.992358 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.80424994 -1991.82883829 -1991.82883829 Force two-norm initial, final = 9.26184 3.92148e-06 Force max component initial, final = 8.78539 2.50378e-06 Final line search alpha, max atom move = 1 2.50378e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7431 | 0.7431 | 0.7431 | 0.0 | 74.88 Neigh | 0.11616 | 0.11616 | 0.11616 | 0.0 | 11.71 Comm | 0.038975 | 0.038975 | 0.038975 | 0.0 | 3.93 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.06 Other | | 0.09334 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363522 -1991.4777 -1991.4777 2595.6053 -947.71498 356.34016 8378.1907 -1991.4777 0 1363600 -1991.4893 -1991.4893 -23.619102 -35.08587 110.36401 -146.13544 -1991.4893 0 1363700 -1991.4895 -1991.4895 -14.096571 8.5918662 -51.164535 0.28295651 -1991.4895 0 1363800 -1991.4895 -1991.4895 -2.0184252 -1.3678965 -1.8074418 -2.8799372 -1991.4895 0 1363900 -1991.4895 -1991.4895 -1.9505181 -3.4909464 -0.11639268 -2.2442152 -1991.4895 0 1364000 -1991.4895 -1991.4895 -0.05484164 0.14098574 -0.089332629 -0.21617803 -1991.4895 0 1364043 -1991.4895 -1991.4895 0.0029121854 0.0035322881 0.0097495196 -0.0045452515 -1991.4895 0 Loop time of 1.22714 on 1 procs for 521 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 = -1991.47771132 -1991.48949442 -1991.48949442 Force two-norm initial, final = 6.37675 2.95182e-05 Force max component initial, final = 6.04615 7.03679e-06 Final line search alpha, max atom move = 1 7.03679e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9248 | 0.9248 | 0.9248 | 0.0 | 75.36 Neigh | 0.13773 | 0.13773 | 0.13773 | 0.0 | 11.22 Comm | 0.047639 | 0.047639 | 0.047639 | 0.0 | 3.88 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.05 Other | | 0.1163 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 1364043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364043 -1991.2956 -1991.2956 1578.9093 -323.66195 261.30864 4799.0813 -1991.2956 0 1364100 -1991.2993 -1991.2993 -20.928964 3.8136753 -34.605022 -31.995544 -1991.2993 0 1364200 -1991.2994 -1991.2994 -30.677565 -28.229398 -59.278224 -4.5250725 -1991.2994 0 1364300 -1991.2994 -1991.2994 -4.3528253 -1.1664234 -8.3963116 -3.495741 -1991.2994 0 1364400 -1991.2994 -1991.2994 -0.060399902 -0.1322375 0.07052766 -0.11948986 -1991.2994 0 1364500 -1991.2994 -1991.2994 -0.0011483379 -0.007523467 -0.0087623226 0.012840776 -1991.2994 0 1364600 -1991.2994 -1991.2994 -0.0014753903 -0.00043042495 -0.00045600926 -0.0035397367 -1991.2994 0 1364700 -1991.2994 -1991.2994 9.36105e-06 1.2320334e-05 7.5925183e-06 8.1702978e-06 -1991.2994 0 1364800 -1991.2994 -1991.2994 -4.0658725e-08 1.02336e-07 -1.5560085e-07 -6.8711325e-08 -1991.2994 0 1364865 -1991.2994 -1991.2994 -9.2666174e-08 -1.3134415e-07 -4.376985e-08 -1.0288452e-07 -1991.2994 0 Loop time of 2.05524 on 1 procs for 822 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 = -1991.2955684 -1991.29937251 -1991.29937251 Force two-norm initial, final = 3.63307 1.27226e-10 Force max component initial, final = 3.46383 9.48096e-11 Final line search alpha, max atom move = 1 9.48096e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5752 | 1.5752 | 1.5752 | 0.0 | 76.64 Neigh | 0.17599 | 0.17599 | 0.17599 | 0.0 | 8.56 Comm | 0.10336 | 0.10336 | 0.10336 | 0.0 | 5.03 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.04 Other | | 0.1996 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364865 -1991.2565 -1991.2565 284.00289 -131.51306 30.423251 953.09848 -1991.2565 0 1364900 -1991.2567 -1991.2567 -39.752351 -136.75874 -15.300547 32.802233 -1991.2567 0 1365000 -1991.2567 -1991.2567 1.2022568 -1.5298812 2.801249 2.3354025 -1991.2567 0 1365100 -1991.2567 -1991.2567 -0.87531628 -1.1830286 -0.41780521 -1.025115 -1991.2567 0 1365200 -1991.2567 -1991.2567 -0.072996559 0.0099485466 -0.037762666 -0.19117556 -1991.2567 0 1365300 -1991.2567 -1991.2567 -5.0742722e-05 0.002334634 0.0014509736 -0.0039378357 -1991.2567 0 1365400 -1991.2567 -1991.2567 -0.00015532639 -0.00011829736 -0.00019935564 -0.00014832618 -1991.2567 0 1365442 -1991.2567 -1991.2567 8.0522265e-07 -9.3131428e-07 -5.8018455e-08 3.4050007e-06 -1991.2567 0 Loop time of 1.89671 on 1 procs for 577 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 = -1991.25651067 -1991.25669099 -1991.25669099 Force two-norm initial, final = 0.733341 6.3748e-09 Force max component initial, final = 0.687983 2.45786e-09 Final line search alpha, max atom move = 1 2.45786e-09 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4387 | 1.4387 | 1.4387 | 0.0 | 75.85 Neigh | 0.1853 | 0.1853 | 0.1853 | 0.0 | 9.77 Comm | 0.050851 | 0.050851 | 0.050851 | 0.0 | 2.68 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.04 Other | | 0.221 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 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 : 1365442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365442 -1991.3599 -1991.3599 -709.74331 347.4593 -64.572509 -2412.1167 -1991.3599 0 1365500 -1991.361 -1991.361 24.749687 104.41508 15.435149 -45.601167 -1991.361 0 1365600 -1991.361 -1991.361 -0.83862782 -2.4601743 5.4722787 -5.5279879 -1991.361 0 1365700 -1991.361 -1991.361 -0.79358606 0.59232758 -3.0302521 0.057166291 -1991.361 0 1365800 -1991.361 -1991.361 -0.31585821 -0.2322917 -0.30258097 -0.41270198 -1991.361 0 1365900 -1991.361 -1991.361 -0.008237046 0.023369214 -0.11995742 0.071877072 -1991.361 0 1365938 -1991.361 -1991.361 0.014634857 -0.070622366 0.038269518 0.076257418 -1991.361 0 Loop time of 1.71766 on 1 procs for 496 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 = -1991.35993628 -1991.36098517 -1991.36098517 Force two-norm initial, final = 1.84358 8.42607e-05 Force max component initial, final = 1.74119 5.50467e-05 Final line search alpha, max atom move = 1 5.50467e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2681 | 1.2681 | 1.2681 | 0.0 | 73.83 Neigh | 0.19575 | 0.19575 | 0.19575 | 0.0 | 11.40 Comm | 0.060222 | 0.060222 | 0.060222 | 0.0 | 3.51 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.04 Other | | 0.1928 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62482 ave 62482 max 62482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62482 Ave neighs/atom = 538.638 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365938 -1991.6067 -1991.6067 -1834.5568 653.20731 -266.1257 -5890.7521 -1991.6067 0 1366000 -1991.6128 -1991.6128 -386.68237 -106.35487 -763.05568 -290.63656 -1991.6128 0 1366100 -1991.6129 -1991.6129 10.040199 -0.63258178 17.769617 12.983561 -1991.6129 0 1366200 -1991.6129 -1991.6129 1.7557225 5.4624036 8.439079 -8.6343151 -1991.6129 0 1366300 -1991.6129 -1991.6129 1.7348345 1.2570355 1.315551 2.631917 -1991.6129 0 1366400 -1991.6129 -1991.6129 0.016258178 -0.0057605773 0.027042856 0.027492256 -1991.6129 0 1366500 -1991.6129 -1991.6129 0.00026478885 -0.00081658517 0.00072802306 0.00088292867 -1991.6129 0 1366600 -1991.6129 -1991.6129 0.00072305173 0.00088856026 0.00051528618 0.00076530875 -1991.6129 0 1366700 -1991.6129 -1991.6129 -3.4731655e-06 -3.155134e-05 -3.2845981e-06 2.4416442e-05 -1991.6129 0 1366768 -1991.6129 -1991.6129 1.698038e-08 -1.8539139e-08 -1.2414614e-07 1.9362642e-07 -1991.6129 0 Loop time of 2.76713 on 1 procs for 830 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 = -1991.60665673 -1991.61289777 -1991.61289777 Force two-norm initial, final = 4.48143 1.89649e-10 Force max component initial, final = 4.25205 1.39763e-10 Final line search alpha, max atom move = 1 1.39763e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0846 | 2.0846 | 2.0846 | 0.0 | 75.34 Neigh | 0.27687 | 0.27687 | 0.27687 | 0.0 | 10.01 Comm | 0.12887 | 0.12887 | 0.12887 | 0.0 | 4.66 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.03 Other | | 0.2756 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62450 ave 62450 max 62450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62450 Ave neighs/atom = 538.362 Neighbor list builds = 134 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366768 -1991.9992 -1991.9992 -2894.9141 934.88709 -390.75661 -9228.8728 -1991.9992 0 1366800 -1992.0137 -1992.0137 1037.4162 1193.5438 706.65556 1212.0493 -1992.0137 0 1366900 -1992.0148 -1992.0148 -14.151473 11.582456 -13.503968 -40.532906 -1992.0148 0 1367000 -1992.0148 -1992.0148 5.6745041 -29.38971 42.4558 3.9574227 -1992.0148 0 1367100 -1992.0148 -1992.0148 8.5943474 12.407882 16.916029 -3.5408683 -1992.0148 0 1367200 -1992.0148 -1992.0148 0.69423059 -0.08501482 0.73684569 1.4308609 -1992.0148 0 1367300 -1992.0148 -1992.0148 -0.38933704 -0.32911696 0.18560687 -1.024501 -1992.0148 0 1367400 -1992.0148 -1992.0148 -0.00071099197 -0.00010075107 -0.0012609983 -0.00077122656 -1992.0148 0 1367500 -1992.0148 -1992.0148 2.0052664e-05 1.8108299e-05 2.2764217e-05 1.9285475e-05 -1992.0148 0 1367579 -1992.0148 -1992.0148 -2.5976865e-07 6.0476184e-09 1.6767189e-07 -9.5302547e-07 -1992.0148 0 Loop time of 2.74907 on 1 procs for 811 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 = -1991.99919703 -1992.01483314 -1992.01483314 Force two-norm initial, final = 7.01503 7.07848e-10 Force max component initial, final = 6.66077 6.8783e-10 Final line search alpha, max atom move = 1 6.8783e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9714 | 1.9714 | 1.9714 | 0.0 | 71.71 Neigh | 0.41549 | 0.41549 | 0.41549 | 0.0 | 15.11 Comm | 0.1048 | 0.1048 | 0.1048 | 0.0 | 3.81 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.03 Other | | 0.2563 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62405 ave 62405 max 62405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62405 Ave neighs/atom = 537.974 Neighbor list builds = 134 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 : 1367579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367579 -1992.5413 -1992.5413 -3983.0038 1104.9754 -571.49666 -12482.49 -1992.5413 0 1367600 -1992.5669 -1992.5669 2249.2442 2841.8429 1517.4965 2388.3932 -1992.5669 0 1367700 -1992.5705 -1992.5705 -225.16944 -1.1154643 -272.18992 -402.20294 -1992.5705 0 1367800 -1992.5705 -1992.5705 9.2770785 12.015393 5.0704732 10.745369 -1992.5705 0 1367900 -1992.5705 -1992.5705 1.9270129 1.1645026 3.0794828 1.5370533 -1992.5705 0 1368000 -1992.5705 -1992.5705 -1.2574255 -0.67590316 -1.1605672 -1.9358062 -1992.5705 0 1368100 -1992.5705 -1992.5705 -0.075944979 -0.095824346 -0.17762111 0.045610521 -1992.5705 0 1368200 -1992.5705 -1992.5705 -0.1799668 -0.098009547 -0.1696769 -0.27221396 -1992.5705 0 1368300 -1992.5705 -1992.5705 0.086887306 0.13688779 0.036853548 0.086920583 -1992.5705 0 1368400 -1992.5705 -1992.5705 7.0040766e-06 9.6548545e-05 -8.562521e-05 1.0088894e-05 -1992.5705 0 1368500 -1992.5705 -1992.5705 -5.4638889e-07 -2.3803885e-06 -1.9555588e-06 2.6967806e-06 -1992.5705 0 1368600 -1992.5705 -1992.5705 -2.8760416e-07 -4.3587045e-07 3.8972241e-07 -8.1666445e-07 -1992.5705 0 1368634 -1992.5705 -1992.5705 -2.6067014e-07 5.0524845e-07 -1.5855016e-06 2.9824271e-07 -1992.5705 0 Loop time of 3.10975 on 1 procs for 1055 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 = -1992.54132617 -1992.57053762 -1992.57053762 Force two-norm initial, final = 9.48143 1.22879e-09 Force max component initial, final = 9.00731 1.14382e-09 Final line search alpha, max atom move = 1 1.14382e-09 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3407 | 2.3407 | 2.3407 | 0.0 | 75.27 Neigh | 0.32844 | 0.32844 | 0.32844 | 0.0 | 10.56 Comm | 0.066153 | 0.066153 | 0.066153 | 0.0 | 2.13 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.04 Other | | 0.3731 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62453 ave 62453 max 62453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62453 Ave neighs/atom = 538.388 Neighbor list builds = 144 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368634 -1993.2369 -1993.2369 -4981.5288 1360.8319 -703.88845 -15601.53 -1993.2369 0 1368700 -1993.2826 -1993.2826 186.52446 -164.74462 57.348654 666.96935 -1993.2826 0 1368800 -1993.2836 -1993.2836 -0.59811334 2.8574688 -14.079216 9.4274068 -1993.2836 0 1368900 -1993.2836 -1993.2836 7.1881799 3.0821941 2.9394423 15.542903 -1993.2836 0 1369000 -1993.2836 -1993.2836 3.2978749 -2.1634003 4.8580983 7.1989266 -1993.2836 0 1369100 -1993.2836 -1993.2836 0.016609952 0.044257912 -0.023804746 0.02937669 -1993.2836 0 1369200 -1993.2836 -1993.2836 0.0038513283 0.00325649 0.0042207282 0.0040767666 -1993.2836 0 1369300 -1993.2836 -1993.2836 3.2191187e-06 -2.2056269e-05 4.2028871e-05 -1.0315246e-05 -1993.2836 0 1369400 -1993.2836 -1993.2836 3.1375573e-08 1.8320698e-08 -2.8627356e-08 1.0443338e-07 -1993.2836 0 1369437 -1993.2836 -1993.2836 3.0307411e-08 -1.3052903e-08 2.7190132e-08 7.6785004e-08 -1993.2836 0 Loop time of 2.18069 on 1 procs for 803 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 = -1993.23693083 -1993.28356555 -1993.28356555 Force two-norm initial, final = 11.8529 9.16457e-11 Force max component initial, final = 11.2551 5.53936e-11 Final line search alpha, max atom move = 1 5.53936e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5593 | 1.5593 | 1.5593 | 0.0 | 71.50 Neigh | 0.27542 | 0.27542 | 0.27542 | 0.0 | 12.63 Comm | 0.11351 | 0.11351 | 0.11351 | 0.0 | 5.21 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.04 Other | | 0.2315 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 190 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369437 -1994.0884 -1994.0884 -6098.8717 1372.4202 -997.39021 -18671.645 -1994.0884 0 1369500 -1994.1545 -1994.1545 -58.067678 -922.03614 1011.3838 -263.55073 -1994.1545 0 1369600 -1994.1561 -1994.1561 -45.946325 -67.491238 -72.501094 2.1533571 -1994.1561 0 1369700 -1994.1562 -1994.1562 4.9679064 8.7417334 5.6930807 0.46890507 -1994.1562 0 1369800 -1994.1562 -1994.1562 1.8673319 1.0702749 2.6926268 1.839094 -1994.1562 0 1369900 -1994.1562 -1994.1562 0.0069238326 0.011378473 0.11172505 -0.10233202 -1994.1562 0 1370000 -1994.1562 -1994.1562 -0.0071203797 -0.00033178966 -0.012733957 -0.0082953927 -1994.1562 0 1370100 -1994.1562 -1994.1562 -0.00023311998 -0.00030761305 1.3566621e-05 -0.00040531352 -1994.1562 0 1370200 -1994.1562 -1994.1562 1.0987757e-06 9.2005533e-07 3.8609942e-06 -1.4847223e-06 -1994.1562 0 1370232 -1994.1562 -1994.1562 3.7060822e-08 -2.9136632e-07 -9.4269447e-08 4.9681824e-07 -1994.1562 0 Loop time of 1.77357 on 1 procs for 795 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 = -1994.08843275 -1994.1561611 -1994.1561611 Force two-norm initial, final = 14.1748 5.47989e-10 Force max component initial, final = 13.4655 3.58295e-10 Final line search alpha, max atom move = 1 3.58295e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3322 | 1.3322 | 1.3322 | 0.0 | 75.11 Neigh | 0.18506 | 0.18506 | 0.18506 | 0.0 | 10.43 Comm | 0.053305 | 0.053305 | 0.053305 | 0.0 | 3.01 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.05 Other | | 0.2021 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 178 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370232 -1995.0936 -1995.0936 -7007.0085 1450.8059 -1045.1929 -21426.638 -1995.0936 0 1370300 -1995.1823 -1995.1823 673.34691 -189.31392 1092.4201 1116.9346 -1995.1823 0 1370400 -1995.184 -1995.184 -22.104786 -91.286503 -62.198762 87.170908 -1995.184 0 1370500 -1995.184 -1995.184 -17.571449 -2.9125615 42.599931 -92.401717 -1995.184 0 1370600 -1995.184 -1995.184 -7.5403213 -16.988851 -4.9901497 -0.64196357 -1995.184 0 1370700 -1995.184 -1995.184 1.2916596 1.0115067 2.6863676 0.17710456 -1995.184 0 1370800 -1995.184 -1995.184 0.014214773 -0.1908886 -0.34931681 0.58284973 -1995.184 0 1370900 -1995.184 -1995.184 -0.38071936 -0.49557295 -0.18137373 -0.4652114 -1995.184 0 1371000 -1995.184 -1995.184 0.0040294667 -0.0007568539 0.0025463684 0.010298886 -1995.184 0 1371001 -1995.184 -1995.184 -0.04687853 -0.025333426 -0.038811972 -0.076490192 -1995.184 0 Loop time of 2.42669 on 1 procs for 769 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.0935684 -1995.18398353 -1995.18398353 Force two-norm initial, final = 16.2575 6.77674e-05 Force max component initial, final = 15.4463 5.51423e-05 Final line search alpha, max atom move = 1 5.51423e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7182 | 1.7182 | 1.7182 | 0.0 | 70.80 Neigh | 0.41773 | 0.41773 | 0.41773 | 0.0 | 17.21 Comm | 0.097096 | 0.097096 | 0.097096 | 0.0 | 4.00 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.03 Other | | 0.1926 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 198 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371001 -1996.2374 -1996.2374 -7675.7399 1376.8185 -1005.0836 -23398.955 -1996.2374 0 1371100 -1996.3472 -1996.3472 42.182506 -332.65732 463.92499 -4.7201526 -1996.3472 0 1371200 -1996.3484 -1996.3484 22.743729 16.989817 63.976276 -12.734904 -1996.3484 0 1371300 -1996.3484 -1996.3484 -5.0244661 -6.1298523 -5.2562789 -3.6872672 -1996.3484 0 1371400 -1996.3484 -1996.3484 17.275816 71.569603 1.0848543 -20.827008 -1996.3484 0 1371500 -1996.3484 -1996.3484 -0.40517013 -0.53233619 0.099817765 -0.78299195 -1996.3484 0 1371600 -1996.3484 -1996.3484 0.0087561896 -0.0051109716 0.018972488 0.012407053 -1996.3484 0 1371700 -1996.3484 -1996.3484 -0.0088362337 -0.044321825 0.017458807 0.00035431692 -1996.3484 0 1371800 -1996.3484 -1996.3484 -1.2848709e-06 8.5712791e-06 8.5418344e-06 -2.0967726e-05 -1996.3484 0 1371827 -1996.3484 -1996.3484 3.0831233e-07 2.0352454e-06 3.0685766e-06 -4.1788851e-06 -1996.3484 0 Loop time of 2.06386 on 1 procs for 826 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 = -1996.23736603 -1996.34844302 -1996.34844302 Force two-norm initial, final = 17.7607 4.21354e-09 Force max component initial, final = 16.8606 3.01129e-09 Final line search alpha, max atom move = 1 3.01129e-09 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4859 | 1.4859 | 1.4859 | 0.0 | 71.99 Neigh | 0.30094 | 0.30094 | 0.30094 | 0.0 | 14.58 Comm | 0.071413 | 0.071413 | 0.071413 | 0.0 | 3.46 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.04 Other | | 0.2046 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 196 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 : 1371827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371827 -1997.4819 -1997.4819 -8064.2421 1127.41 -944.36286 -24375.773 -1997.4819 0 1371900 -1997.6038 -1997.6038 110.6183 -952.40544 -121.8705 1406.1308 -1997.6038 0 1372000 -1997.6064 -1997.6064 5.9901855 -100.75706 37.399843 81.327778 -1997.6064 0 1372100 -1997.6064 -1997.6064 -10.516988 -40.774257 -6.353915 15.577208 -1997.6064 0 1372200 -1997.6064 -1997.6064 -6.7210685 -10.569581 -5.924351 -3.6692737 -1997.6064 0 1372300 -1997.6064 -1997.6064 -0.37285035 -0.6622409 0.16990555 -0.6262157 -1997.6064 0 1372400 -1997.6064 -1997.6064 -0.1905443 -0.33409615 -0.077707524 -0.15982921 -1997.6064 0 1372500 -1997.6064 -1997.6064 -0.040206672 0.088292906 -0.13919281 -0.069720116 -1997.6064 0 1372600 -1997.6064 -1997.6064 2.1099838e-05 -0.00036310407 -0.00033850635 0.00076490993 -1997.6064 0 1372700 -1997.6064 -1997.6064 -2.6989918e-08 4.947371e-07 -7.04073e-07 1.2836615e-07 -1997.6064 0 1372712 -1997.6064 -1997.6064 -1.9862398e-06 -2.0484022e-06 -5.9263559e-07 -3.3176817e-06 -1997.6064 0 Loop time of 2.28609 on 1 procs for 885 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 = -1997.48189899 -1997.60640512 -1997.60640512 Force two-norm initial, final = 18.5154 2.86148e-09 Force max component initial, final = 17.556 2.38961e-09 Final line search alpha, max atom move = 1 2.38961e-09 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5141 | 1.5141 | 1.5141 | 0.0 | 66.23 Neigh | 0.42411 | 0.42411 | 0.42411 | 0.0 | 18.55 Comm | 0.17724 | 0.17724 | 0.17724 | 0.0 | 7.75 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.04 Other | | 0.1694 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 220 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372712 -1998.7519 -1998.7519 -8145.4177 540.21609 -806.79022 -24169.679 -1998.7519 0 1372800 -1998.8739 -1998.8739 605.11731 630.19016 899.07068 286.09109 -1998.8739 0 1372900 -1998.8755 -1998.8755 -61.966442 -53.643139 -140.97528 8.7190957 -1998.8755 0 1373000 -1998.8756 -1998.8756 -32.590273 -14.364631 -56.904243 -26.501946 -1998.8756 0 1373100 -1998.8756 -1998.8756 17.591008 73.716083 42.431431 -63.374489 -1998.8756 0 1373200 -1998.8756 -1998.8756 0.57588064 1.5025965 1.4764102 -1.2513648 -1998.8756 0 1373300 -1998.8756 -1998.8756 -0.028796609 -0.31212328 0.01743786 0.20829559 -1998.8756 0 1373395 -1998.8756 -1998.8756 -0.023213069 0.0016913849 -0.0644668 -0.0068637928 -1998.8756 0 Loop time of 1.60928 on 1 procs for 683 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 = -1998.75190916 -1998.87558565 -1998.87558565 Force two-norm initial, final = 18.3505 5.33216e-05 Force max component initial, final = 17.399 4.63882e-05 Final line search alpha, max atom move = 1 4.63882e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0816 | 1.0816 | 1.0816 | 0.0 | 67.21 Neigh | 0.28508 | 0.28508 | 0.28508 | 0.0 | 17.71 Comm | 0.10203 | 0.10203 | 0.10203 | 0.0 | 6.34 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.05 Other | | 0.1396 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 203 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373395 -1999.9247 -1999.9247 -7251.337 -72.913162 -254.06856 -21427.029 -1999.9247 0 1373400 -1999.9887 -1999.9887 -7007.0469 -3409.4792 -3182.6091 -14429.053 -1999.9887 0 1373500 -2000.0229 -2000.0229 33.765026 60.895607 -418.61574 459.01521 -2000.0229 0 1373600 -2000.0239 -2000.0239 -1.8747608 -22.949874 8.0765712 9.2490203 -2000.0239 0 1373700 -2000.0239 -2000.0239 -1.5576744 1.2744812 -4.6005545 -1.3469499 -2000.0239 0 1373800 -2000.0239 -2000.0239 -1.0987244 -1.2200162 -0.53203395 -1.544123 -2000.0239 0 1373900 -2000.0239 -2000.0239 1.8678737 1.0977983 1.8091555 2.6966674 -2000.0239 0 1374000 -2000.0239 -2000.0239 -0.12379244 -0.19110888 0.071405298 -0.25167373 -2000.0239 0 1374100 -2000.0239 -2000.0239 -0.0059714687 -0.0031787474 -0.0063443621 -0.0083912965 -2000.0239 0 1374200 -2000.0239 -2000.0239 0.0092947913 0.0067868843 0.016050376 0.0050471136 -2000.0239 0 1374300 -2000.0239 -2000.0239 9.8261786e-05 0.001941222 -0.0012868774 -0.00035955925 -2000.0239 0 1374343 -2000.0239 -2000.0239 -8.0590093e-05 -0.00010646252 -5.4381425e-05 -8.0926335e-05 -2000.0239 0 Loop time of 2.12467 on 1 procs for 948 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 = -1999.92474776 -2000.02392591 -2000.02392591 Force two-norm initial, final = 16.2844 1.12115e-07 Force max component initial, final = 15.4173 7.65618e-08 Final line search alpha, max atom move = 1 7.65618e-08 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5278 | 1.5278 | 1.5278 | 0.0 | 71.91 Neigh | 0.31839 | 0.31839 | 0.31839 | 0.0 | 14.99 Comm | 0.074345 | 0.074345 | 0.074345 | 0.0 | 3.50 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.05 Other | | 0.2028 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 200 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374343 -2000.8246 -2000.8246 -5447.2311 -813.23273 405.59165 -15934.052 -2000.8246 0 1374400 -2000.877 -2000.877 -198.09979 -148.95448 -523.85791 78.513022 -2000.877 0 1374500 -2000.8787 -2000.8787 85.610519 -35.60666 248.25334 44.184881 -2000.8787 0 1374600 -2000.8787 -2000.8787 -4.6882762 -2.5529538 -12.288445 0.77657035 -2000.8787 0 1374700 -2000.8787 -2000.8787 -2.085322 -4.1029539 1.5812497 -3.7342617 -2000.8787 0 1374800 -2000.8787 -2000.8787 -2.0407162 -3.7144303 -0.96311563 -1.4446027 -2000.8787 0 1374900 -2000.8787 -2000.8787 -0.28266206 0.031296327 0.068606131 -0.94788865 -2000.8787 0 1375000 -2000.8787 -2000.8787 -0.10672985 0.18524757 0.13084406 -0.63628117 -2000.8787 0 1375100 -2000.8787 -2000.8787 -0.093214652 -0.16432363 -0.10018144 -0.015138882 -2000.8787 0 1375200 -2000.8787 -2000.8787 -0.00072388171 -0.0034454456 -0.0025045324 0.0037783329 -2000.8787 0 1375298 -2000.8787 -2000.8787 0.0014620459 0.0035258393 -0.0024572981 0.0033175966 -2000.8787 0 Loop time of 1.83817 on 1 procs for 955 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 = -2000.82456586 -2000.87874989 -2000.87874989 Force two-norm initial, final = 12.1394 4.74467e-06 Force max component initial, final = 11.4602 2.53496e-06 Final line search alpha, max atom move = 1 2.53496e-06 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3892 | 1.3892 | 1.3892 | 0.0 | 75.58 Neigh | 0.19635 | 0.19635 | 0.19635 | 0.0 | 10.68 Comm | 0.065224 | 0.065224 | 0.065224 | 0.0 | 3.55 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.06 Other | | 0.1861 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 184 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375298 -2001.2641 -2001.2641 -2693.7074 -1778.0813 1257.4005 -7560.4416 -2001.2641 0 1375300 -2001.2649 -2001.2649 -1460.6882 -1861.4192 -2689.1535 168.50803 -2001.2649 0 1375400 -2001.2758 -2001.2758 -394.29403 -1052.6261 -266.98789 136.73186 -2001.2758 0 1375500 -2001.2759 -2001.2759 0.50500208 -8.1950202 -2.727407 12.437433 -2001.2759 0 1375600 -2001.2759 -2001.2759 -2.6885383 -1.7161642 -10.105879 3.7564284 -2001.2759 0 1375700 -2001.2759 -2001.2759 0.65525995 -0.22848667 2.0304728 0.16379372 -2001.2759 0 1375800 -2001.2759 -2001.2759 0.23919243 0.20442701 0.2799623 0.23318799 -2001.2759 0 1375900 -2001.2759 -2001.2759 -0.16044638 -0.20929108 -0.21338635 -0.058661703 -2001.2759 0 1376000 -2001.2759 -2001.2759 -0.047754662 -0.042180575 -0.036414728 -0.064668684 -2001.2759 0 1376100 -2001.2759 -2001.2759 -0.000208247 -0.0068639448 0.013103999 -0.0068647949 -2001.2759 0 1376200 -2001.2759 -2001.2759 0.0022791726 0.0006925827 0.0024919761 0.003652959 -2001.2759 0 1376300 -2001.2759 -2001.2759 -9.0383004e-06 -6.977616e-05 -1.7133886e-05 5.9795145e-05 -2001.2759 0 1376376 -2001.2759 -2001.2759 -3.4558977e-06 -9.1987963e-06 -8.7721742e-06 7.6032773e-06 -2001.2759 0 Loop time of 2.17925 on 1 procs for 1078 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 = -2001.26413466 -2001.27590311 -2001.27590311 Force two-norm initial, final = 5.9616 1.63582e-08 Force max component initial, final = 5.4361 6.61326e-09 Final line search alpha, max atom move = 1 6.61326e-09 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7575 | 1.7575 | 1.7575 | 0.0 | 80.65 Neigh | 0.13736 | 0.13736 | 0.13736 | 0.0 | 6.30 Comm | 0.073147 | 0.073147 | 0.073147 | 0.0 | 3.36 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0053847 | 0.0053847 | 0.0053847 | 0.0 | 0.25 Other | | 0.2056 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 130 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376376 -2001.1496 -2001.1496 730.94661 -2646.1292 2343.8526 2495.1164 -2001.1496 0 1376400 -2001.1509 -2001.1509 -62.92938 -108.69715 -194.23697 114.14598 -2001.1509 0 1376500 -2001.151 -2001.151 -28.850999 -5.8778284 -59.581072 -21.094097 -2001.151 0 1376600 -2001.1511 -2001.1511 -2.694771 -8.2154474 -4.7083315 4.8394658 -2001.1511 0 1376700 -2001.1511 -2001.1511 -0.7776085 -0.27130452 -0.83817779 -1.2233432 -2001.1511 0 1376800 -2001.1511 -2001.1511 -0.045908429 -0.012664497 -0.2470067 0.12194591 -2001.1511 0 1376900 -2001.1511 -2001.1511 -0.025592044 0.050492134 0.064687395 -0.19195566 -2001.1511 0 1377000 -2001.1511 -2001.1511 0.038069425 0.058449191 0.035077902 0.020681182 -2001.1511 0 1377100 -2001.1511 -2001.1511 0.0063544357 0.0034187214 0.0091895483 0.0064550373 -2001.1511 0 1377200 -2001.1511 -2001.1511 1.4323121e-07 9.7039967e-07 4.6957415e-07 -1.0102802e-06 -2001.1511 0 1377300 -2001.1511 -2001.1511 -4.016145e-07 -7.5686241e-07 1.6920428e-07 -6.1718536e-07 -2001.1511 0 1377301 -2001.1511 -2001.1511 1.7260511e-07 1.2979939e-07 -5.879788e-08 4.4681383e-07 -2001.1511 0 Loop time of 2.43284 on 1 procs for 925 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 = -2001.14958417 -2001.15105244 -2001.15105244 Force two-norm initial, final = 3.17673 5.58893e-10 Force max component initial, final = 1.90235 3.21217e-10 Final line search alpha, max atom move = 1 3.21217e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9315 | 1.9315 | 1.9315 | 0.0 | 79.39 Neigh | 0.17759 | 0.17759 | 0.17759 | 0.0 | 7.30 Comm | 0.072639 | 0.072639 | 0.072639 | 0.0 | 2.99 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.04 Other | | 0.2498 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 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 : 1377301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377301 -2000.5498 -2000.5498 4000.8194 -3128.4529 3145.5182 11985.393 -2000.5498 0 1377400 -2000.5769 -2000.5769 -166.98666 -43.333228 -285.00099 -172.62576 -2000.5769 0 1377500 -2000.577 -2000.577 -9.2803339 -7.2043744 -10.798412 -9.8382147 -2000.577 0 1377600 -2000.577 -2000.577 -2.5401685 -3.7610771 -2.2355752 -1.6238532 -2000.577 0 1377683 -2000.577 -2000.577 -0.049586929 -0.18968091 0.22913608 -0.18821595 -2000.577 0 Loop time of 0.826322 on 1 procs for 382 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 = -2000.54984958 -2000.57699988 -2000.57699988 Force two-norm initial, final = 9.66173 0.000259726 Force max component initial, final = 8.61685 0.000164751 Final line search alpha, max atom move = 1 0.000164751 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57312 | 0.57312 | 0.57312 | 0.0 | 69.36 Neigh | 0.14833 | 0.14833 | 0.14833 | 0.0 | 17.95 Comm | 0.030337 | 0.030337 | 0.030337 | 0.0 | 3.67 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.05 Other | | 0.07408 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 136 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377683 -1999.6526 -1999.6526 6361.2809 -3278.6598 3602.8145 18759.688 -1999.6526 0 1377700 -1999.7074 -1999.7074 443.22241 837.12626 221.1332 271.40778 -1999.7074 0 1377800 -1999.7147 -1999.7147 67.242109 78.828258 -23.616515 146.51458 -1999.7147 0 1377900 -1999.7147 -1999.7147 5.6121108 3.6296889 0.0031684621 13.203475 -1999.7147 0 1378000 -1999.7147 -1999.7147 -0.052188224 -0.35750792 -0.91732273 1.118266 -1999.7147 0 1378100 -1999.7147 -1999.7147 -0.0012925971 -0.25967039 0.16374128 0.092051317 -1999.7147 0 1378200 -1999.7147 -1999.7147 -0.26595406 -0.54149426 0.21243556 -0.46880347 -1999.7147 0 1378300 -1999.7147 -1999.7147 -0.085281305 -0.17694982 0.26466065 -0.34355475 -1999.7147 0 1378400 -1999.7147 -1999.7147 -0.0043000509 -0.0088929885 0.0022218143 -0.0062289784 -1999.7147 0 1378500 -1999.7147 -1999.7147 -0.00072764204 0.00015482815 -0.0058281289 0.0034903747 -1999.7147 0 1378596 -1999.7147 -1999.7147 -0.00014329816 8.4576212e-05 -0.00014268211 -0.00037178859 -1999.7147 0 Loop time of 2.29039 on 1 procs for 913 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 = -1999.65258758 -1999.7147064 -1999.7147064 Force two-norm initial, final = 14.6753 2.95886e-07 Force max component initial, final = 13.4898 2.67328e-07 Final line search alpha, max atom move = 1 2.67328e-07 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7705 | 1.7705 | 1.7705 | 0.0 | 77.30 Neigh | 0.26337 | 0.26337 | 0.26337 | 0.0 | 11.50 Comm | 0.077987 | 0.077987 | 0.077987 | 0.0 | 3.40 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.04 Other | | 0.1773 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 153 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378596 -1998.6525 -1998.6525 7297.1782 -3313.2333 3597.8209 21606.947 -1998.6525 0 1378600 -1998.6847 -1998.6847 -21639.829 -31378.474 -32006.158 -1534.8543 -1998.6847 0 1378700 -1998.7334 -1998.7334 205.28347 -271.23737 613.44544 273.64235 -1998.7334 0 1378800 -1998.7337 -1998.7337 -6.6786682 -10.086432 -3.6940715 -6.2555015 -1998.7337 0 1378900 -1998.7337 -1998.7337 2.707413 0.79604875 5.205195 2.1209952 -1998.7337 0 1379000 -1998.7337 -1998.7337 3.2991504 -1.0865657 5.3089123 5.6751046 -1998.7337 0 1379100 -1998.7337 -1998.7337 0.026170949 -0.54781738 1.374096 -0.74776577 -1998.7337 0 1379118 -1998.7337 -1998.7337 -0.85268112 -0.81996294 -1.1340849 -0.60399558 -1998.7337 0 Loop time of 1.46273 on 1 procs for 522 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 = -1998.65245611 -1998.73367495 -1998.73367495 Force two-norm initial, final = 16.796 0.00116505 Force max component initial, final = 15.5419 0.000815968 Final line search alpha, max atom move = 1 0.000815968 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0301 | 1.0301 | 1.0301 | 0.0 | 70.42 Neigh | 0.22027 | 0.22027 | 0.22027 | 0.0 | 15.06 Comm | 0.043757 | 0.043757 | 0.043757 | 0.0 | 2.99 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.04 Other | | 0.1679 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 148 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379118 -1997.6766 -1997.6766 7432.5506 -2992.9027 3323.1521 21967.403 -1997.6766 0 1379200 -1997.7567 -1997.7567 -378.44553 -387.57657 99.291391 -847.05142 -1997.7567 0 1379300 -1997.7586 -1997.7586 9.7416027 -26.474663 40.100521 15.59895 -1997.7586 0 1379400 -1997.7586 -1997.7586 14.680035 21.492051 47.120138 -24.572084 -1997.7586 0 1379500 -1997.7586 -1997.7586 1.6322087 -1.0726 3.8899609 2.0792651 -1997.7586 0 1379600 -1997.7586 -1997.7586 -0.10919946 -0.1898123 -0.141037 0.0032509246 -1997.7586 0 1379700 -1997.7586 -1997.7586 -0.011486741 0.0054322993 -0.017981507 -0.021911016 -1997.7586 0 1379800 -1997.7586 -1997.7586 -0.00029265768 -0.0019322168 0.0010979271 -4.3683263e-05 -1997.7586 0 1379900 -1997.7586 -1997.7586 -2.6201198e-07 -4.732194e-07 -1.0770126e-07 -2.0511529e-07 -1997.7586 0 1379957 -1997.7586 -1997.7586 -6.3985688e-08 -1.9361445e-07 -3.1417873e-08 3.3075263e-08 -1997.7586 0 Loop time of 2.21768 on 1 procs for 839 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 = -1997.67658535 -1997.75858969 -1997.75858969 Force two-norm initial, final = 16.9837 1.44477e-10 Force max component initial, final = 15.8068 1.39384e-10 Final line search alpha, max atom move = 1 1.39384e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6696 | 1.6696 | 1.6696 | 0.0 | 75.29 Neigh | 0.28771 | 0.28771 | 0.28771 | 0.0 | 12.97 Comm | 0.063661 | 0.063661 | 0.063661 | 0.0 | 2.87 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.04 Other | | 0.1955 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 199 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379957 -1996.801 -1996.801 6731.5845 -2818.5596 2854.0731 20159.24 -1996.801 0 1380000 -1996.8669 -1996.8669 100.10013 43.761447 178.66123 77.877723 -1996.8669 0 1380100 -1996.8698 -1996.8698 79.011491 -17.710915 164.73667 90.008714 -1996.8698 0 1380200 -1996.8698 -1996.8698 -38.18329 -43.740569 -61.74195 -9.0673492 -1996.8698 0 1380300 -1996.8698 -1996.8698 -15.036866 -12.732939 -9.2103987 -23.167261 -1996.8698 0 1380400 -1996.8698 -1996.8698 0.1221653 0.74382286 0.47834452 -0.85567148 -1996.8698 0 1380500 -1996.8698 -1996.8698 -0.075151855 -0.019984018 -0.023118411 -0.18235314 -1996.8698 0 1380600 -1996.8698 -1996.8698 -0.17100747 -0.19015231 -0.35840928 0.03553918 -1996.8698 0 1380700 -1996.8698 -1996.8698 -0.025590499 -0.010887114 -0.051328148 -0.014556234 -1996.8698 0 1380800 -1996.8698 -1996.8698 0.0001605643 -4.4021166e-05 -0.00079690405 0.0013226181 -1996.8698 0 1380900 -1996.8698 -1996.8698 4.8456724e-05 5.9630261e-05 8.7510096e-05 -1.7701865e-06 -1996.8698 0 1381000 -1996.8698 -1996.8698 -7.8014824e-09 -6.7593501e-07 2.1343352e-07 4.3909704e-07 -1996.8698 0 1381086 -1996.8698 -1996.8698 6.5459415e-08 8.9461469e-08 5.7250836e-08 4.966594e-08 -1996.8698 0 Loop time of 2.31781 on 1 procs for 1129 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 = -1996.80100159 -1996.86980221 -1996.86980221 Force two-norm initial, final = 15.5693 8.74917e-11 Force max component initial, final = 14.5111 6.44244e-11 Final line search alpha, max atom move = 1 6.44244e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7831 | 1.7831 | 1.7831 | 0.0 | 76.93 Neigh | 0.19692 | 0.19692 | 0.19692 | 0.0 | 8.50 Comm | 0.087662 | 0.087662 | 0.087662 | 0.0 | 3.78 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.05 Other | | 0.2486 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 186 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381086 -1996.0582 -1996.0582 5853.13 -2221.8904 2390.4829 17390.797 -1996.0582 0 1381100 -1996.1001 -1996.1001 -1371.4934 2792.2982 -3625.5144 -3281.2642 -1996.1001 0 1381200 -1996.1092 -1996.1092 28.686145 -46.720009 102.62185 30.156594 -1996.1092 0 1381300 -1996.1094 -1996.1094 -9.4280365 -7.1892023 -11.359621 -9.7352863 -1996.1094 0 1381400 -1996.1094 -1996.1094 -0.16181451 -0.58573225 -1.2592653 1.3595541 -1996.1094 0 1381500 -1996.1094 -1996.1094 0.49829273 -0.53093298 0.42543336 1.6003778 -1996.1094 0 1381565 -1996.1094 -1996.1094 0.074855181 0.023993643 0.11419499 0.086376908 -1996.1094 0 Loop time of 0.935737 on 1 procs for 479 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 = -1996.05824917 -1996.10938358 -1996.10938358 Force two-norm initial, final = 13.3962 0.000149802 Force max component initial, final = 12.5226 8.2251e-05 Final line search alpha, max atom move = 1 8.2251e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68038 | 0.68038 | 0.68038 | 0.0 | 72.71 Neigh | 0.14689 | 0.14689 | 0.14689 | 0.0 | 15.70 Comm | 0.035231 | 0.035231 | 0.035231 | 0.0 | 3.77 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.05 Other | | 0.07265 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 141 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 : 1381565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381565 -1995.4658 -1995.4658 4634.3823 -1903.9546 1841.9555 13965.146 -1995.4658 0 1381600 -1995.4972 -1995.4972 618.05656 -778.19007 468.99875 2163.361 -1995.4972 0 1381700 -1995.4991 -1995.4991 -115.93159 -78.68883 -250.56169 -18.544243 -1995.4991 0 1381800 -1995.4991 -1995.4991 -2.4256274 -7.721327 6.2240342 -5.7795893 -1995.4991 0 1381900 -1995.4991 -1995.4991 -1.4972156 1.4183993 -0.8833356 -5.0267106 -1995.4991 0 1382000 -1995.4991 -1995.4991 0.11061469 0.048446517 -0.014896412 0.29829396 -1995.4991 0 1382100 -1995.4991 -1995.4991 -0.00038480952 -0.001669206 0.00049086777 2.390968e-05 -1995.4991 0 1382200 -1995.4991 -1995.4991 7.3111117e-06 8.3032469e-06 7.5873397e-06 6.0427486e-06 -1995.4991 0 1382300 -1995.4991 -1995.4991 6.2497889e-07 4.5936236e-07 1.5825881e-07 1.2573155e-06 -1995.4991 0 1382335 -1995.4991 -1995.4991 -1.5978355e-08 4.8639308e-08 5.5459607e-09 -1.0212033e-07 -1995.4991 0 Loop time of 1.60499 on 1 procs for 770 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 = -1995.46583683 -1995.49907213 -1995.49907213 Force two-norm initial, final = 10.7571 9.94421e-11 Force max component initial, final = 10.059 7.35556e-11 Final line search alpha, max atom move = 1 7.35556e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2124 | 1.2124 | 1.2124 | 0.0 | 75.54 Neigh | 0.14608 | 0.14608 | 0.14608 | 0.0 | 9.10 Comm | 0.066482 | 0.066482 | 0.066482 | 0.0 | 4.14 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.05 Other | | 0.1791 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 131 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382335 -1995.0285 -1995.0285 3481.6103 -1347.8277 1378.1489 10414.51 -1995.0285 0 1382400 -1995.0467 -1995.0467 -266.10855 -274.54207 -264.12161 -259.66195 -1995.0467 0 1382500 -1995.0469 -1995.0469 -3.7930879 4.2563281 -10.329081 -5.3065111 -1995.0469 0 1382600 -1995.047 -1995.047 -0.03667427 -3.0101067 1.2910555 1.6090284 -1995.047 0 1382700 -1995.047 -1995.047 0.026509959 0.17517203 -0.3032205 0.20757835 -1995.047 0 1382800 -1995.047 -1995.047 -0.0019404912 -0.00061463889 -0.03239355 0.027186715 -1995.047 0 1382900 -1995.047 -1995.047 1.4053488e-05 -2.3229311e-05 0.00015263856 -8.7248786e-05 -1995.047 0 1383000 -1995.047 -1995.047 -4.0338622e-07 -3.1605027e-06 1.6062679e-07 1.7897173e-06 -1995.047 0 1383100 -1995.047 -1995.047 -7.1833517e-08 -2.874761e-08 -7.4833097e-08 -1.1191985e-07 -1995.047 0 1383197 -1995.047 -1995.047 2.5704956e-08 3.5200472e-08 1.2452993e-08 2.9461403e-08 -1995.047 0 Loop time of 2.47198 on 1 procs for 862 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.02850083 -1995.04695291 -1995.04695291 Force two-norm initial, final = 8.00697 5.24919e-11 Force max component initial, final = 7.5034 2.53666e-11 Final line search alpha, max atom move = 1 2.53666e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9341 | 1.9341 | 1.9341 | 0.0 | 78.24 Neigh | 0.16273 | 0.16273 | 0.16273 | 0.0 | 6.58 Comm | 0.087468 | 0.087468 | 0.087468 | 0.0 | 3.54 Output | 0.016366 | 0.016366 | 0.016366 | 0.0 | 0.66 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.04 Other | | 0.2703 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 125 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 : 1383197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383197 -1994.7496 -1994.7496 2106.8822 -1049.0902 816.74645 6552.9905 -1994.7496 0 1383200 -1994.7509 -1994.7509 2593.9438 824.97835 -146.9342 7103.7871 -1994.7509 0 1383300 -1994.7571 -1994.7571 -155.7986 -109.83308 -32.577777 -324.98494 -1994.7571 0 1383400 -1994.7571 -1994.7571 2.8744213 0.15255376 5.468861 3.0018492 -1994.7571 0 1383500 -1994.7571 -1994.7571 -1.1930739 5.2368496 -10.291038 1.4749668 -1994.7571 0 1383600 -1994.7571 -1994.7571 0.78717394 -0.49597199 -0.44254452 3.3000383 -1994.7571 0 1383700 -1994.7571 -1994.7571 -0.0010546762 0.0033824614 -0.012390007 0.0058435165 -1994.7571 0 1383800 -1994.7571 -1994.7571 0.005081211 0.0088992343 0.0031685329 0.0031758657 -1994.7571 0 1383900 -1994.7571 -1994.7571 0.013346952 0.017374403 0.010811871 0.011854582 -1994.7571 0 1384000 -1994.7571 -1994.7571 -2.8776895e-06 -5.2395118e-06 -1.0621407e-06 -2.3314159e-06 -1994.7571 0 1384047 -1994.7571 -1994.7571 -7.1676987e-08 -1.5910562e-08 -5.6661048e-08 -1.4245935e-07 -1994.7571 0 Loop time of 2.17383 on 1 procs for 850 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 = -1994.74958858 -1994.75711712 -1994.75711712 Force two-norm initial, final = 5.05763 1.71383e-10 Force max component initial, final = 4.72218 1.02658e-10 Final line search alpha, max atom move = 1 1.02658e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7009 | 1.7009 | 1.7009 | 0.0 | 78.24 Neigh | 0.16955 | 0.16955 | 0.16955 | 0.0 | 7.80 Comm | 0.078444 | 0.078444 | 0.078444 | 0.0 | 3.61 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.05 Other | | 0.2237 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384047 -1994.6289 -1994.6289 1037.7722 -323.55281 373.7432 3063.1262 -1994.6289 0 1384100 -1994.6304 -1994.6304 -24.928101 -30.329008 -31.978108 -12.477187 -1994.6304 0 1384200 -1994.6304 -1994.6304 0.39513333 -0.63013034 0.42539869 1.3901316 -1994.6304 0 1384300 -1994.6304 -1994.6304 -0.18194118 1.2164058 -1.1504048 -0.61182453 -1994.6304 0 1384400 -1994.6304 -1994.6304 1.1707535 2.5044513 -1.6858186 2.6936278 -1994.6304 0 1384500 -1994.6304 -1994.6304 -0.029045861 -0.025379938 -0.025278319 -0.036479324 -1994.6304 0 1384600 -1994.6304 -1994.6304 -0.0025058523 0.0010590168 -0.0012733212 -0.0073032526 -1994.6304 0 1384700 -1994.6304 -1994.6304 -1.2442627e-05 0.00038681328 2.1072966e-05 -0.00044521413 -1994.6304 0 1384800 -1994.6304 -1994.6304 1.9759917e-07 4.5218065e-06 1.4047625e-06 -5.3337715e-06 -1994.6304 0 1384848 -1994.6304 -1994.6304 6.4628058e-08 2.3356765e-07 -2.4099588e-07 2.013124e-07 -1994.6304 0 Loop time of 1.61367 on 1 procs for 801 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 = -1994.628894 -1994.6304224 -1994.6304224 Force two-norm initial, final = 2.33599 3.68176e-10 Force max component initial, final = 2.2076 1.73696e-10 Final line search alpha, max atom move = 1 1.73696e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3012 | 1.3012 | 1.3012 | 0.0 | 80.64 Neigh | 0.097775 | 0.097775 | 0.097775 | 0.0 | 6.06 Comm | 0.066768 | 0.066768 | 0.066768 | 0.0 | 4.14 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.05 Other | | 0.1469 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384848 -1994.6659 -1994.6659 -341.47891 77.05386 -132.68636 -968.80424 -1994.6659 0 1384900 -1994.666 -1994.666 8.8708551 13.829595 -1.6092532 14.392224 -1994.666 0 1385000 -1994.666 -1994.666 3.2083042 2.9168083 2.6200279 4.0880764 -1994.666 0 1385100 -1994.666 -1994.666 1.9365453 2.6851111 0.86656432 2.2579606 -1994.666 0 1385168 -1994.666 -1994.666 0.23258728 0.9073004 0.13821872 -0.34775727 -1994.666 0 Loop time of 1.08056 on 1 procs for 320 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 = -1994.66586905 -1994.66599051 -1994.66599051 Force two-norm initial, final = 0.729561 0.000777935 Force max component initial, final = 0.69826 0.000653918 Final line search alpha, max atom move = 1 0.000653918 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81055 | 0.81055 | 0.81055 | 0.0 | 75.01 Neigh | 0.1124 | 0.1124 | 0.1124 | 0.0 | 10.40 Comm | 0.048964 | 0.048964 | 0.048964 | 0.0 | 4.53 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.03 Other | | 0.1082 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 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 : 1385168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385168 -1994.8609 -1994.8609 -1419.904 679.17785 -550.74386 -4388.1461 -1994.8609 0 1385200 -1994.8641 -1994.8641 -138.11313 -260.52248 -145.03422 -8.7827015 -1994.8641 0 1385300 -1994.8643 -1994.8643 -5.9616339 -4.3418091 -7.4140006 -6.1290918 -1994.8643 0 1385400 -1994.8643 -1994.8643 -1.0764103 -3.7081676 9.5067723 -9.0278356 -1994.8643 0 1385500 -1994.8643 -1994.8643 1.4104603 1.0758567 2.1868343 0.96868981 -1994.8643 0 1385600 -1994.8643 -1994.8643 0.021386414 0.033941766 -0.031920537 0.062138013 -1994.8643 0 1385700 -1994.8643 -1994.8643 0.0077119569 -0.074354774 0.019677762 0.077812883 -1994.8643 0 1385713 -1994.8643 -1994.8643 -0.035429311 -0.01402879 -0.035421529 -0.056837613 -1994.8643 0 Loop time of 1.03918 on 1 procs for 545 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 = -1994.86087009 -1994.8642766 -1994.8642766 Force two-norm initial, final = 3.37517 5.36145e-05 Force max component initial, final = 3.16267 4.09648e-05 Final line search alpha, max atom move = 1 4.09648e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8166 | 0.8166 | 0.8166 | 0.0 | 78.58 Neigh | 0.10377 | 0.10377 | 0.10377 | 0.0 | 9.99 Comm | 0.035076 | 0.035076 | 0.035076 | 0.0 | 3.38 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.05 Other | | 0.08302 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385713 -1995.2135 -1995.2135 -2526.2454 1097.137 -969.2347 -7706.6385 -1995.2135 0 1385800 -1995.2245 -1995.2245 -46.781394 -144.23421 102.72335 -98.833322 -1995.2245 0 1385900 -1995.2246 -1995.2246 -3.7716796 -2.9147568 -0.19003088 -8.2102512 -1995.2246 0 1386000 -1995.2246 -1995.2246 -5.947353 -1.3089767 -16.288507 -0.2445751 -1995.2246 0 1386100 -1995.2246 -1995.2246 1.2648331 0.18121355 4.5164636 -0.90317791 -1995.2246 0 1386200 -1995.2246 -1995.2246 -0.36947117 -1.0052394 0.33551526 -0.43868939 -1995.2246 0 1386300 -1995.2246 -1995.2246 -0.07547701 -0.17229746 0.13235048 -0.18648405 -1995.2246 0 1386396 -1995.2246 -1995.2246 -0.013869701 -0.023029056 0.012503143 -0.031083189 -1995.2246 0 Loop time of 1.40278 on 1 procs for 683 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.21354554 -1995.2246213 -1995.2246213 Force two-norm initial, final = 5.93098 3.03454e-05 Force max component initial, final = 5.55394 2.24009e-05 Final line search alpha, max atom move = 1 2.24009e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95877 | 0.95877 | 0.95877 | 0.0 | 68.35 Neigh | 0.2053 | 0.2053 | 0.2053 | 0.0 | 14.64 Comm | 0.077632 | 0.077632 | 0.077632 | 0.0 | 5.53 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.05 Other | | 0.1602 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 126 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 : 1386396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386396 -1995.7224 -1995.7224 -3668.9661 1386.3263 -1426.6436 -10966.581 -1995.7224 0 1386400 -1995.7358 -1995.7358 2645.7349 4349.8519 8059.428 -4472.0752 -1995.7358 0 1386500 -1995.7451 -1995.7451 54.737758 -187.91718 270.4556 81.674844 -1995.7451 0 1386600 -1995.7453 -1995.7453 49.247725 21.05462 42.998601 83.689952 -1995.7453 0 1386700 -1995.7453 -1995.7453 -3.7492058 3.843278 -7.8161583 -7.2747371 -1995.7453 0 1386800 -1995.7453 -1995.7453 -0.10611492 -0.7396914 -0.84009108 1.2614377 -1995.7453 0 1386900 -1995.7453 -1995.7453 -0.19742493 -0.47533454 -0.16855066 0.051610425 -1995.7453 0 1387000 -1995.7453 -1995.7453 -0.22056205 -0.035404247 -0.19685492 -0.42942699 -1995.7453 0 1387100 -1995.7453 -1995.7453 0.020679851 0.93173612 -0.34956785 -0.52012871 -1995.7453 0 1387200 -1995.7453 -1995.7453 0.0029642433 -0.00093697428 -0.0066652182 0.016494922 -1995.7453 0 1387300 -1995.7453 -1995.7453 3.9627947e-05 0.00018417781 0.00010003762 -0.00016533159 -1995.7453 0 1387304 -1995.7453 -1995.7453 1.8035917e-05 4.051741e-05 4.5818169e-05 -3.2227827e-05 -1995.7453 0 Loop time of 2.87014 on 1 procs for 908 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 = -1995.72242561 -1995.74528025 -1995.74528025 Force two-norm initial, final = 8.4289 7.47571e-08 Force max component initial, final = 7.90209 3.30083e-08 Final line search alpha, max atom move = 1 3.30083e-08 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2356 | 2.2356 | 2.2356 | 0.0 | 77.89 Neigh | 0.25374 | 0.25374 | 0.25374 | 0.0 | 8.84 Comm | 0.069638 | 0.069638 | 0.069638 | 0.0 | 2.43 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.03 Other | | 0.31 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 150 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387304 -1996.3846 -1996.3846 -4579.518 1824.9283 -1752.5893 -13810.893 -1996.3846 0 1387400 -1996.422 -1996.422 -315.40177 -319.69968 53.769081 -680.27473 -1996.422 0 1387500 -1996.4221 -1996.4221 -41.561393 -103.32089 -43.088963 21.725675 -1996.4221 0 1387600 -1996.4221 -1996.4221 -0.25711013 -2.648121 -3.8321198 5.7089104 -1996.4221 0 1387700 -1996.4221 -1996.4221 -0.090988248 -0.074758219 0.30193912 -0.50014564 -1996.4221 0 1387800 -1996.4221 -1996.4221 0.1344521 0.33305147 0.67819953 -0.60789468 -1996.4221 0 1387900 -1996.4221 -1996.4221 -0.19581641 -0.6365867 0.21240246 -0.16326498 -1996.4221 0 1388000 -1996.4221 -1996.4221 -0.1095379 0.14828866 -0.35832008 -0.11858229 -1996.4221 0 1388100 -1996.4221 -1996.4221 0.011791448 0.013100857 0.02914954 -0.0068760528 -1996.4221 0 1388200 -1996.4221 -1996.4221 3.3101811e-05 0.00010128806 -2.1447398e-05 1.9464776e-05 -1996.4221 0 1388300 -1996.4221 -1996.4221 4.084927e-06 6.6740207e-06 2.6305914e-06 2.950169e-06 -1996.4221 0 1388400 -1996.4221 -1996.4221 8.2667641e-08 8.4612931e-08 -1.1125822e-08 1.7451581e-07 -1996.4221 0 1388455 -1996.4221 -1996.4221 -5.6633708e-08 1.5557446e-08 -1.8395795e-07 -1.5006193e-09 -1996.4221 0 Loop time of 3.08346 on 1 procs for 1151 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 = -1996.38463934 -1996.42210664 -1996.42210664 Force two-norm initial, final = 10.6298 1.43612e-10 Force max component initial, final = 9.94942 1.32492e-10 Final line search alpha, max atom move = 1 1.32492e-10 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3836 | 2.3836 | 2.3836 | 0.0 | 77.30 Neigh | 0.3286 | 0.3286 | 0.3286 | 0.0 | 10.66 Comm | 0.1221 | 0.1221 | 0.1221 | 0.0 | 3.96 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.01 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.04 Other | | 0.2476 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 170 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388455 -1997.1881 -1997.1881 -5426.7708 2266.9407 -2134.8144 -16412.439 -1997.1881 0 1388500 -1997.24 -1997.24 232.20203 -364.49719 145.7094 915.39388 -1997.24 0 1388600 -1997.2418 -1997.2418 -5.1038655 -7.3836589 8.3036725 -16.23161 -1997.2418 0 1388700 -1997.2418 -1997.2418 13.241505 0.36628685 75.10095 -35.742723 -1997.2418 0 1388800 -1997.2419 -1997.2419 0.2769319 -0.1844478 0.7911652 0.22407829 -1997.2419 0 1388900 -1997.2419 -1997.2419 -0.024358337 -0.066055388 0.17261614 -0.17963577 -1997.2419 0 1389000 -1997.2419 -1997.2419 -7.0341944e-06 0.00077771777 -8.2329485e-06 -0.0007905874 -1997.2419 0 1389100 -1997.2419 -1997.2419 -1.9646251e-06 -4.2597479e-06 -1.7927176e-06 1.5859021e-07 -1997.2419 0 1389200 -1997.2419 -1997.2419 2.8265041e-08 2.6622511e-08 1.431338e-08 4.3859232e-08 -1997.2419 0 1389221 -1997.2419 -1997.2419 7.1463633e-09 -9.807203e-08 1.487721e-07 -2.926098e-08 -1997.2419 0 Loop time of 2.19374 on 1 procs for 766 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 = -1997.18813231 -1997.24185288 -1997.24185288 Force two-norm initial, final = 12.6455 1.3395e-10 Force max component initial, final = 11.8204 1.07116e-10 Final line search alpha, max atom move = 1 1.07116e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5456 | 1.5456 | 1.5456 | 0.0 | 70.46 Neigh | 0.28641 | 0.28641 | 0.28641 | 0.0 | 13.06 Comm | 0.085797 | 0.085797 | 0.085797 | 0.0 | 3.91 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.04 Other | | 0.2747 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62581 ave 62581 max 62581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62581 Ave neighs/atom = 539.491 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389221 -1998.107 -1998.107 -6121.375 2531.7616 -2596.4181 -18299.469 -1998.107 0 1389300 -1998.1744 -1998.1744 -497.91486 457.69472 -757.00492 -1194.4344 -1998.1744 0 1389400 -1998.1754 -1998.1754 -19.246093 27.809401 -26.351797 -59.195882 -1998.1754 0 1389500 -1998.1754 -1998.1754 3.2498231 -31.585927 19.037561 22.297835 -1998.1754 0 1389600 -1998.1754 -1998.1754 2.1092675 2.0646331 2.0659142 2.1972551 -1998.1754 0 1389700 -1998.1754 -1998.1754 0.22774469 -0.11989185 0.79583264 0.0072932915 -1998.1754 0 1389800 -1998.1754 -1998.1754 -0.0068390636 0.0031250933 -0.015528518 -0.0081137665 -1998.1754 0 1389900 -1998.1754 -1998.1754 -0.00014462111 -0.00083333661 -0.00060367103 0.0010031443 -1998.1754 0 1390000 -1998.1754 -1998.1754 1.4062563e-07 1.3264617e-07 5.2899559e-07 -2.3976486e-07 -1998.1754 0 1390049 -1998.1754 -1998.1754 5.1438957e-07 7.7195553e-07 6.8654787e-07 8.4665297e-08 -1998.1754 0 Loop time of 2.71735 on 1 procs for 828 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 = -1998.10702573 -1998.17543055 -1998.17543055 Force two-norm initial, final = 14.1256 7.5347e-10 Force max component initial, final = 13.1752 5.55533e-10 Final line search alpha, max atom move = 1 5.55533e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0192 | 2.0192 | 2.0192 | 0.0 | 74.31 Neigh | 0.27747 | 0.27747 | 0.27747 | 0.0 | 10.21 Comm | 0.10022 | 0.10022 | 0.10022 | 0.0 | 3.69 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.04 Other | | 0.3192 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 Neighbor list builds = 196 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390049 -1999.0916 -1999.0916 -6496.3263 2650.2341 -2977.9039 -19161.309 -1999.0916 0 1390100 -1999.1644 -1999.1644 -867.28599 108.81118 -1228.2661 -1482.403 -1999.1644 0 1390200 -1999.1671 -1999.1671 17.646744 -18.842234 -11.043301 82.825767 -1999.1671 0 1390300 -1999.1672 -1999.1672 -5.5506419 -13.853394 -5.9836077 3.1850765 -1999.1672 0 1390400 -1999.1672 -1999.1672 -2.0233441 -1.6857214 -0.61671851 -3.7675925 -1999.1672 0 1390500 -1999.1672 -1999.1672 -2.5847696 -2.255837 -3.2025998 -2.295872 -1999.1672 0 1390600 -1999.1672 -1999.1672 0.036162561 0.5804387 -0.35147785 -0.12047317 -1999.1672 0 1390700 -1999.1672 -1999.1672 -0.0068231004 -0.0054418567 -0.010801813 -0.004225632 -1999.1672 0 1390800 -1999.1672 -1999.1672 -1.9633771e-05 -9.1074539e-05 5.4516173e-05 -2.2342946e-05 -1999.1672 0 1390861 -1999.1672 -1999.1672 -7.8548909e-08 -8.1857305e-08 -7.0331305e-08 -8.3458118e-08 -1999.1672 0 Loop time of 1.73742 on 1 procs for 812 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 = -1999.0915973 -1999.16717811 -1999.16717811 Force two-norm initial, final = 14.8192 1.34381e-10 Force max component initial, final = 13.7907 6.00694e-11 Final line search alpha, max atom move = 1 6.00694e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3288 | 1.3288 | 1.3288 | 0.0 | 76.48 Neigh | 0.20707 | 0.20707 | 0.20707 | 0.0 | 11.92 Comm | 0.063403 | 0.063403 | 0.063403 | 0.0 | 3.65 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.05 Other | | 0.137 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62573 ave 62573 max 62573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62573 Ave neighs/atom = 539.422 Neighbor list builds = 208 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390861 -2000.0486 -2000.0486 -6111.8364 2842.275 -3110.7656 -18067.018 -2000.0486 0 1390900 -2000.1133 -2000.1133 3768.1325 3112.041 5977.2122 2215.1444 -2000.1133 0 1391000 -2000.117 -2000.117 -175.11656 580.49305 158.40015 -1264.2429 -2000.117 0 1391100 -2000.1172 -2000.1172 -13.823791 -0.81156819 11.085505 -51.74531 -2000.1172 0 1391200 -2000.1172 -2000.1172 3.5445087 5.4446977 32.670616 -27.481788 -2000.1172 0 1391300 -2000.1172 -2000.1172 0.45831729 1.3153697 2.3180261 -2.258444 -2000.1172 0 1391400 -2000.1172 -2000.1172 -0.50576093 -0.56694758 0.12810986 -1.0784451 -2000.1172 0 1391500 -2000.1172 -2000.1172 0.045872121 0.10911278 0.14138318 -0.1128796 -2000.1172 0 1391600 -2000.1172 -2000.1172 -1.6440582e-05 -6.2673047e-05 0.00024542387 -0.00023207257 -2000.1172 0 1391700 -2000.1172 -2000.1172 -1.1167973e-08 3.8256314e-06 7.642324e-06 -1.1501459e-05 -2000.1172 0 1391782 -2000.1172 -2000.1172 -5.4676579e-07 -7.377529e-07 -2.5218527e-07 -6.503592e-07 -2000.1172 0 Loop time of 1.651 on 1 procs for 921 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 = -2000.04863384 -2000.11719966 -2000.11719966 Force two-norm initial, final = 14.0557 1.00483e-09 Force max component initial, final = 12.9983 5.30512e-10 Final line search alpha, max atom move = 1 5.30512e-10 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2475 | 1.2475 | 1.2475 | 0.0 | 75.56 Neigh | 0.1951 | 0.1951 | 0.1951 | 0.0 | 11.82 Comm | 0.067922 | 0.067922 | 0.067922 | 0.0 | 4.11 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.06 Other | | 0.1393 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 198 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391782 -2000.835 -2000.835 -5025.8035 2753.5441 -3076.3183 -14754.636 -2000.835 0 1391800 -2000.8744 -2000.8744 84.853565 1229.9882 1254.6377 -2230.0652 -2000.8744 0 1391900 -2000.8793 -2000.8793 -237.16326 -333.98758 46.05865 -423.56085 -2000.8793 0 1392000 -2000.8799 -2000.8799 41.366352 6.7793208 118.22596 -0.90622212 -2000.8799 0 1392100 -2000.8799 -2000.8799 3.0536298 2.8723061 2.804045 3.4845383 -2000.8799 0 1392200 -2000.8799 -2000.8799 0.31985237 0.59331555 0.3650512 0.0011903573 -2000.8799 0 1392232 -2000.8799 -2000.8799 -0.043410177 0.34171559 -0.28164371 -0.19030241 -2000.8799 0 Loop time of 1.08526 on 1 procs for 450 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 = -2000.83503218 -2000.87991876 -2000.87991876 Force two-norm initial, final = 11.5875 0.000357999 Force max component initial, final = 10.6116 0.000245658 Final line search alpha, max atom move = 1 0.000245658 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76632 | 0.76632 | 0.76632 | 0.0 | 70.61 Neigh | 0.18299 | 0.18299 | 0.18299 | 0.0 | 16.86 Comm | 0.045716 | 0.045716 | 0.045716 | 0.0 | 4.21 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.05 Other | | 0.08959 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 142 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 : 1392232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392232 -2001.2681 -2001.2681 -2655.6511 2644.2656 -2740.2923 -7870.9266 -2001.2681 0 1392300 -2001.2807 -2001.2807 59.100237 -167.4006 197.10108 147.60023 -2001.2807 0 1392400 -2001.281 -2001.281 20.827325 62.190725 -72.98104 73.272292 -2001.281 0 1392500 -2001.281 -2001.281 -2.1978269 -0.87751308 -2.1620004 -3.5539673 -2001.281 0 1392600 -2001.281 -2001.281 -0.12559628 -0.11719785 0.03237652 -0.2919675 -2001.281 0 1392700 -2001.281 -2001.281 0.0074261073 0.044085502 -0.0020753845 -0.019731795 -2001.281 0 1392800 -2001.281 -2001.281 0.009794142 0.014863799 0.00081202044 0.013706606 -2001.281 0 1392900 -2001.281 -2001.281 -3.4104416e-05 -5.2538507e-05 -6.3423135e-05 1.3648392e-05 -2001.281 0 1392938 -2001.281 -2001.281 -4.7762937e-05 -4.9808816e-05 -4.4165591e-05 -4.9314405e-05 -2001.281 0 Loop time of 1.65562 on 1 procs for 706 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.26807485 -2001.28104155 -2001.28104155 Force two-norm initial, final = 6.58261 6.13498e-08 Force max component initial, final = 5.65931 3.58035e-08 Final line search alpha, max atom move = 1 3.58035e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2102 | 1.2102 | 1.2102 | 0.0 | 73.10 Neigh | 0.21479 | 0.21479 | 0.21479 | 0.0 | 12.97 Comm | 0.076699 | 0.076699 | 0.076699 | 0.0 | 4.63 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.05 Other | | 0.1529 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392938 -2001.1852 -2001.1852 655.20118 2319.0955 -2086.7273 1733.2353 -2001.1852 0 1393000 -2001.1859 -2001.1859 -38.055604 -83.073364 3.5183812 -34.61183 -2001.1859 0 1393100 -2001.1859 -2001.1859 -7.6660326 -16.57788 -4.1018396 -2.3183787 -2001.1859 0 1393200 -2001.1859 -2001.1859 -0.1794451 -1.9206689 -0.12157902 1.5039126 -2001.1859 0 1393300 -2001.1859 -2001.1859 -0.031039939 0.027377245 -0.17539989 0.054902828 -2001.1859 0 1393400 -2001.1859 -2001.1859 -0.077849315 -0.10281877 -0.026427333 -0.10430184 -2001.1859 0 1393405 -2001.1859 -2001.1859 0.0084249557 -0.0019210875 0.010181434 0.01701452 -2001.1859 0 Loop time of 1.02338 on 1 procs for 467 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 = -2001.18520589 -2001.18589608 -2001.18589608 Force two-norm initial, final = 2.60146 2.10286e-05 Force max component initial, final = 1.66724 1.2232e-05 Final line search alpha, max atom move = 1 1.2232e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78471 | 0.78471 | 0.78471 | 0.0 | 76.68 Neigh | 0.11205 | 0.11205 | 0.11205 | 0.0 | 10.95 Comm | 0.035626 | 0.035626 | 0.035626 | 0.0 | 3.48 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.06 Other | | 0.09029 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 90 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 : 1393405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393405 -2000.5497 -2000.5497 4350.5069 1584.2211 -955.67653 12422.976 -2000.5497 0 1393500 -2000.5786 -2000.5786 -91.822309 -95.908668 96.501817 -276.06008 -2000.5786 0 1393600 -2000.5787 -2000.5787 -57.695019 -83.172436 -0.70036127 -89.212258 -2000.5787 0 1393700 -2000.5787 -2000.5787 -3.5950016 -8.2113671 -4.4517009 1.8780633 -2000.5787 0 1393800 -2000.5787 -2000.5787 0.057079104 -4.7978604 -2.2469042 7.2160019 -2000.5787 0 1393900 -2000.5787 -2000.5787 1.5875373 -0.062640126 3.7319615 1.0932905 -2000.5787 0 1394000 -2000.5787 -2000.5787 -0.216629 0.081233077 -0.39201954 -0.33910053 -2000.5787 0 1394100 -2000.5787 -2000.5787 0.04721416 -0.037098011 0.061347485 0.11739301 -2000.5787 0 1394200 -2000.5787 -2000.5787 4.3155587e-05 -0.00048369865 0.0016211741 -0.0010080086 -2000.5787 0 1394300 -2000.5787 -2000.5787 6.9602567e-05 8.2562213e-05 -0.0001015939 0.00022783939 -2000.5787 0 1394400 -2000.5787 -2000.5787 2.2399218e-07 -4.9973007e-07 -2.0857499e-07 1.3802816e-06 -2000.5787 0 1394419 -2000.5787 -2000.5787 1.8492947e-07 3.3490936e-07 -6.9446333e-08 2.8932539e-07 -2000.5787 0 Loop time of 2.29207 on 1 procs for 1014 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.54972841 -2000.5786923 -2000.5786923 Force two-norm initial, final = 9.5472 3.27071e-10 Force max component initial, final = 8.93139 2.40837e-10 Final line search alpha, max atom move = 1 2.40837e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.828 | 1.828 | 1.828 | 0.0 | 79.75 Neigh | 0.16291 | 0.16291 | 0.16291 | 0.0 | 7.11 Comm | 0.070245 | 0.070245 | 0.070245 | 0.0 | 3.06 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.05 Other | | 0.2296 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 140 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394419 -1999.4919 -1999.4919 7525.2932 822.49826 72.413024 21680.968 -1999.4919 0 1394500 -1999.5742 -1999.5742 -560.38978 -805.95577 27.365052 -902.57861 -1999.5742 0 1394600 -1999.5749 -1999.5749 47.484604 30.354911 49.010565 63.088336 -1999.5749 0 1394700 -1999.5749 -1999.5749 -21.031963 -17.032434 -36.371361 -9.6920934 -1999.5749 0 1394800 -1999.5749 -1999.5749 14.213721 26.472117 9.7221395 6.4469051 -1999.5749 0 1394900 -1999.5749 -1999.5749 1.066212 1.5211257 1.0105822 0.66692822 -1999.5749 0 1395000 -1999.5749 -1999.5749 0.045606243 0.06553959 0.04248454 0.0287946 -1999.5749 0 1395100 -1999.5749 -1999.5749 -0.00011656348 -0.00017803166 0.00010463478 -0.00027629355 -1999.5749 0 1395200 -1999.5749 -1999.5749 -4.3699595e-07 -1.9084596e-06 2.8646577e-07 3.1100599e-07 -1999.5749 0 1395221 -1999.5749 -1999.5749 -3.9632864e-07 -2.4050223e-07 -1.4287711e-07 -8.0560657e-07 -1999.5749 0 Loop time of 1.45066 on 1 procs for 802 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 = -1999.49186903 -1999.57493782 -1999.57493782 Force two-norm initial, final = 16.4965 6.47277e-10 Force max component initial, final = 15.5906 5.79262e-10 Final line search alpha, max atom move = 1 5.79262e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0552 | 1.0552 | 1.0552 | 0.0 | 72.74 Neigh | 0.20508 | 0.20508 | 0.20508 | 0.0 | 14.14 Comm | 0.057429 | 0.057429 | 0.057429 | 0.0 | 3.96 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.06 Other | | 0.1319 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 196 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395221 -1998.2265 -1998.2265 9200.9105 -442.09028 712.81476 27332.007 -1998.2265 0 1395300 -1998.3526 -1998.3526 596.36399 511.17019 102.11771 1175.8041 -1998.3526 0 1395400 -1998.3536 -1998.3536 25.359781 -10.444962 16.491781 70.032524 -1998.3536 0 1395500 -1998.3536 -1998.3536 -5.8543315 -6.7305007 14.663521 -25.496015 -1998.3536 0 1395600 -1998.3536 -1998.3536 10.803595 0.53945245 10.487337 21.383997 -1998.3536 0 1395700 -1998.3536 -1998.3536 -0.69646732 0.12333247 -1.7092721 -0.50346233 -1998.3536 0 1395734 -1998.3536 -1998.3536 -0.39287196 -0.81480867 0.23088747 -0.59469467 -1998.3536 0 Loop time of 2.12718 on 1 procs for 513 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 = -1998.22654378 -1998.35359375 -1998.35359375 Force two-norm initial, final = 20.7865 0.000811609 Force max component initial, final = 19.6612 0.000586467 Final line search alpha, max atom move = 1 0.000586467 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3918 | 1.3918 | 1.3918 | 0.0 | 65.43 Neigh | 0.46665 | 0.46665 | 0.46665 | 0.0 | 21.94 Comm | 0.10411 | 0.10411 | 0.10411 | 0.0 | 4.89 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.03 Other | | 0.1638 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 212 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395734 -1996.9291 -1996.9291 10001.745 -900.99417 1103.4863 29802.743 -1996.9291 0 1395800 -1997.0708 -1997.0708 -405.00486 -1018.0081 152.86797 -349.87448 -1997.0708 0 1395900 -1997.0741 -1997.0741 -74.141979 -139.13899 -48.675647 -34.611299 -1997.0741 0 1396000 -1997.0742 -1997.0742 10.220568 1.220863 10.785241 18.655599 -1997.0742 0 1396100 -1997.0742 -1997.0742 0.62186096 -5.7509636 1.7801809 5.8363656 -1997.0742 0 1396200 -1997.0742 -1997.0742 0.98175062 1.1445085 1.2074417 0.59330165 -1997.0742 0 1396300 -1997.0742 -1997.0742 0.26316082 -0.054221903 0.42158888 0.42211548 -1997.0742 0 1396400 -1997.0742 -1997.0742 0.64283103 0.693933 0.44337835 0.79118173 -1997.0742 0 1396500 -1997.0742 -1997.0742 0.19568333 0.16645121 0.30704415 0.11355464 -1997.0742 0 1396600 -1997.0742 -1997.0742 -0.016956338 -0.05648924 0.019983615 -0.01436339 -1997.0742 0 1396610 -1997.0742 -1997.0742 0.00022026639 0.0012033372 -0.00034281843 -0.00019971955 -1997.0742 0 Loop time of 1.7818 on 1 procs for 876 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 = -1996.92910037 -1997.07421146 -1997.07421146 Force two-norm initial, final = 22.6433 1.39525e-06 Force max component initial, final = 21.448 8.66531e-07 Final line search alpha, max atom move = 1 8.66531e-07 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3117 | 1.3117 | 1.3117 | 0.0 | 73.62 Neigh | 0.2242 | 0.2242 | 0.2242 | 0.0 | 12.58 Comm | 0.065132 | 0.065132 | 0.065132 | 0.0 | 3.66 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.05 Other | | 0.1796 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 155 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396610 -1995.7082 -1995.7082 9633.1351 -1515.1629 1224.9162 29189.652 -1995.7082 0 1396700 -1995.8441 -1995.8441 86.063322 248.81519 73.730251 -64.355477 -1995.8441 0 1396800 -1995.8456 -1995.8456 10.859639 68.187964 -48.852816 13.243768 -1995.8456 0 1396900 -1995.8456 -1995.8456 13.950388 10.209187 -42.999964 74.641941 -1995.8456 0 1397000 -1995.8456 -1995.8456 -3.1720815 -5.2671625 -1.499602 -2.7494801 -1995.8456 0 1397012 -1995.8456 -1995.8456 0.15104757 -0.10571002 1.3178384 -0.75898568 -1995.8456 0 Loop time of 0.937757 on 1 procs for 402 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 = -1995.7081639 -1995.845622 -1995.845622 Force two-norm initial, final = 22.1852 0.00130656 Force max component initial, final = 21.0171 0.000949277 Final line search alpha, max atom move = 1 0.000949277 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54196 | 0.54196 | 0.54196 | 0.0 | 57.79 Neigh | 0.24537 | 0.24537 | 0.24537 | 0.0 | 26.17 Comm | 0.048973 | 0.048973 | 0.048973 | 0.0 | 5.22 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.05 Other | | 0.1009 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 218 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397012 -1996.3359 -1996.3359 -3538.2487 -770.83673 849.37518 -10693.285 -1996.3359 0 1397100 -1996.3575 -1996.3575 -181.29114 -214.93763 -81.053868 -247.88192 -1996.3575 0 1397200 -1996.3579 -1996.3579 -23.239635 -105.00021 17.048595 18.232708 -1996.3579 0 1397300 -1996.3579 -1996.3579 -0.54621702 0.4160279 0.46293213 -2.5176111 -1996.3579 0 1397400 -1996.3579 -1996.3579 0.5737094 0.37418284 0.65276598 0.69417939 -1996.3579 0 1397500 -1996.3579 -1996.3579 -1.1238512 -1.0724467 -0.42984719 -1.8692598 -1996.3579 0 1397557 -1996.3579 -1996.3579 0.19825651 0.27176334 0.37905779 -0.056051601 -1996.3579 0 Loop time of 1.09237 on 1 procs for 545 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 = -1996.3359266 -1996.35793734 -1996.35793734 Force two-norm initial, final = 8.14697 0.000395669 Force max component initial, final = 7.70315 0.000272999 Final line search alpha, max atom move = 1 0.000272999 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7445 | 0.7445 | 0.7445 | 0.0 | 68.15 Neigh | 0.18638 | 0.18638 | 0.18638 | 0.0 | 17.06 Comm | 0.040007 | 0.040007 | 0.040007 | 0.0 | 3.66 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.05 Other | | 0.1208 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 166 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397557 -1995.1409 -1995.1409 8756.8485 -1900.901 1500.5784 26670.868 -1995.1409 0 1397600 -1995.2485 -1995.2485 -592.8651 -1760.3491 -386.40538 368.15922 -1995.2485 0 1397700 -1995.2538 -1995.2538 -531.16828 461.63445 -742.3301 -1312.8092 -1995.2538 0 1397800 -1995.2541 -1995.2541 -18.110488 1.0529158 -24.180362 -31.204017 -1995.2541 0 1397900 -1995.2541 -1995.2541 5.3241191 14.116987 2.5095088 -0.65413893 -1995.2541 0 1398000 -1995.2541 -1995.2541 -6.3583139 -19.269689 -8.6241447 8.8188915 -1995.2541 0 1398100 -1995.2541 -1995.2541 0.17467638 0.02294811 -0.70676332 1.2078444 -1995.2541 0 1398200 -1995.2541 -1995.2541 0.0002669776 -2.0932256e-05 5.4168999e-05 0.00076769605 -1995.2541 0 1398300 -1995.2541 -1995.2541 5.3639609e-05 0.00017147406 -3.6128837e-05 2.5573603e-05 -1995.2541 0 1398400 -1995.2541 -1995.2541 -1.418432e-07 -1.3939156e-07 -1.2164115e-07 -1.6449689e-07 -1995.2541 0 1398427 -1995.2541 -1995.2541 7.3958226e-08 -1.4129219e-07 2.5831517e-07 1.0485169e-07 -1995.2541 0 Loop time of 1.58614 on 1 procs for 870 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.1408741 -1995.25406438 -1995.25406438 Force two-norm initial, final = 20.2756 2.27427e-10 Force max component initial, final = 19.2089 1.86119e-10 Final line search alpha, max atom move = 1 1.86119e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1207 | 1.1207 | 1.1207 | 0.0 | 70.65 Neigh | 0.2747 | 0.2747 | 0.2747 | 0.0 | 17.32 Comm | 0.059567 | 0.059567 | 0.059567 | 0.0 | 3.76 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.06 Other | | 0.1301 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 226 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398427 -1994.1987 -1994.1987 7592.8698 -1961.7688 1402.1277 23338.25 -1994.1987 0 1398500 -1994.2847 -1994.2847 -232.07142 -49.781332 -162.11653 -484.31639 -1994.2847 0 1398600 -1994.2872 -1994.2872 -64.480145 -164.76159 -97.930917 69.252073 -1994.2872 0 1398700 -1994.2873 -1994.2873 25.727362 22.613801 -19.879095 74.447379 -1994.2873 0 1398800 -1994.2873 -1994.2873 -0.74730978 -1.2269532 -0.830915 -0.18406114 -1994.2873 0 1398900 -1994.2873 -1994.2873 -0.20658133 0.19352267 -0.15972982 -0.65353683 -1994.2873 0 1399000 -1994.2873 -1994.2873 0.07925634 0.22028713 0.085839189 -0.0683573 -1994.2873 0 1399100 -1994.2873 -1994.2873 -0.018961775 -0.02663574 -0.019217785 -0.0110318 -1994.2873 0 1399200 -1994.2873 -1994.2873 -6.5167368e-05 -7.4856528e-05 -9.4746603e-05 -2.5898972e-05 -1994.2873 0 1399300 -1994.2873 -1994.2873 -1.097955e-06 -7.6476217e-07 -1.102637e-06 -1.4264657e-06 -1994.2873 0 1399311 -1994.2873 -1994.2873 2.3840198e-07 8.4942384e-07 1.4275806e-07 -2.7697597e-07 -1994.2873 0 Loop time of 1.76162 on 1 procs for 884 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 = -1994.19870351 -1994.2872667 -1994.2872667 Force two-norm initial, final = 17.7715 6.71822e-10 Force max component initial, final = 16.8164 6.12347e-10 Final line search alpha, max atom move = 1 6.12347e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2813 | 1.2813 | 1.2813 | 0.0 | 72.73 Neigh | 0.23773 | 0.23773 | 0.23773 | 0.0 | 13.50 Comm | 0.088347 | 0.088347 | 0.088347 | 0.0 | 5.02 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.06 Other | | 0.1529 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 203 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399311 -1993.4107 -1993.4107 6451.5487 -1847.0474 1163.5485 20038.145 -1993.4107 0 1399400 -1993.4747 -1993.4747 -73.43962 279.80077 912.32593 -1412.4456 -1993.4747 0 1399500 -1993.4751 -1993.4751 3.2689378 26.124456 32.087949 -48.405592 -1993.4751 0 1399600 -1993.4751 -1993.4751 5.0445907 3.7947241 8.0573858 3.2816621 -1993.4751 0 1399700 -1993.4751 -1993.4751 -0.26613508 -0.18774878 -1.0655857 0.45492919 -1993.4751 0 1399800 -1993.4751 -1993.4751 -0.36494011 -0.48124973 -0.87890568 0.26533507 -1993.4751 0 1399900 -1993.4751 -1993.4751 -0.48528056 1.8741771 -0.85549137 -2.4745274 -1993.4751 0 1400000 -1993.4751 -1993.4751 -0.035135928 0.089048792 0.061829179 -0.25628575 -1993.4751 0 1400100 -1993.4751 -1993.4751 0.0029576112 -0.006981642 -0.0061606995 0.022015175 -1993.4751 0 1400173 -1993.4751 -1993.4751 -0.00052579957 0.00017531865 -0.0061679771 0.0044152597 -1993.4751 0 Loop time of 1.59103 on 1 procs for 862 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 = -1993.41074569 -1993.475116 -1993.475116 Force two-norm initial, final = 15.2415 5.52542e-06 Force max component initial, final = 14.4445 4.44761e-06 Final line search alpha, max atom move = 1 4.44761e-06 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1806 | 1.1806 | 1.1806 | 0.0 | 74.20 Neigh | 0.1976 | 0.1976 | 0.1976 | 0.0 | 12.42 Comm | 0.065956 | 0.065956 | 0.065956 | 0.0 | 4.15 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.06 Other | | 0.1458 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 173 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 : 1400173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400173 -1992.7782 -1992.7782 5127.1333 -1568.8638 911.01135 16039.252 -1992.7782 0 1400200 -1992.8169 -1992.8169 87.829805 -155.4964 1081.3439 -662.35813 -1992.8169 0 1400300 -1992.8204 -1992.8204 -91.41016 -105.8983 -78.433268 -89.898909 -1992.8204 0 1400400 -1992.8205 -1992.8205 -4.1746594 -1.3186924 -22.267096 11.06181 -1992.8205 0 1400500 -1992.8205 -1992.8205 1.6355493 0.43438707 2.4198503 2.0524106 -1992.8205 0 1400600 -1992.8205 -1992.8205 -2.5005768 -1.4125087 -4.052854 -2.0363678 -1992.8205 0 1400700 -1992.8205 -1992.8205 -0.62389878 0.13396137 -1.5067425 -0.49891526 -1992.8205 0 1400800 -1992.8205 -1992.8205 -0.93523751 -1.7101662 -1.0507416 -0.044804707 -1992.8205 0 1400900 -1992.8205 -1992.8205 -0.0091990816 -0.0243597 0.036095317 -0.039332863 -1992.8205 0 1401000 -1992.8205 -1992.8205 -0.00081032474 0.00017946893 0.00086984123 -0.0034802844 -1992.8205 0 1401100 -1992.8205 -1992.8205 5.6779514e-05 8.8719617e-05 -7.5456666e-05 0.00015707559 -1992.8205 0 1401200 -1992.8205 -1992.8205 -4.7733061e-05 -6.5771328e-07 -6.5285253e-05 -7.7256218e-05 -1992.8205 0 1401288 -1992.8205 -1992.8205 -1.6412479e-07 -1.251639e-06 -2.4261891e-07 1.0018835e-06 -1992.8205 0 Loop time of 2.22872 on 1 procs for 1115 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 = -1992.77822305 -1992.8204619 -1992.8204619 Force two-norm initial, final = 12.2091 1.39273e-09 Force max component initial, final = 11.566 9.02865e-10 Final line search alpha, max atom move = 1 9.02865e-10 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7409 | 1.7409 | 1.7409 | 0.0 | 78.11 Neigh | 0.1858 | 0.1858 | 0.1858 | 0.0 | 8.34 Comm | 0.068621 | 0.068621 | 0.068621 | 0.0 | 3.08 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.05 Other | | 0.232 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 133 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 : 1401288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401288 -1992.2982 -1992.2982 3876.3512 -1227.2025 668.58675 12187.669 -1992.2982 0 1401300 -1992.318 -1992.318 67.903252 -319.65959 384.22504 139.1443 -1992.318 0 1401400 -1992.3228 -1992.3228 167.28908 545.9907 528.59624 -572.71971 -1992.3228 0 1401500 -1992.3229 -1992.3229 4.6902581 -0.92004193 -0.29142135 15.282238 -1992.3229 0 1401600 -1992.3229 -1992.3229 -1.5240343 -24.311016 4.9878851 14.751029 -1992.3229 0 1401700 -1992.3229 -1992.3229 -0.2542272 3.4816301 0.93798246 -5.1822941 -1992.3229 0 1401800 -1992.3229 -1992.3229 -0.96709534 -0.90958106 -1.0765523 -0.91515272 -1992.3229 0 1401900 -1992.3229 -1992.3229 -1.0426161 -0.71950362 -0.71680221 -1.6915425 -1992.3229 0 1402000 -1992.3229 -1992.3229 -0.020736984 0.15816558 -0.51720602 0.29682948 -1992.3229 0 1402019 -1992.3229 -1992.3229 0.13506049 0.12679586 0.22937316 0.049012444 -1992.3229 0 Loop time of 2.16413 on 1 procs for 731 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.29818396 -1992.32286777 -1992.32286777 Force two-norm initial, final = 9.27524 0.000352055 Force max component initial, final = 8.79123 0.000165486 Final line search alpha, max atom move = 1 0.000165486 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7114 | 1.7114 | 1.7114 | 0.0 | 79.08 Neigh | 0.2001 | 0.2001 | 0.2001 | 0.0 | 9.25 Comm | 0.079991 | 0.079991 | 0.079991 | 0.0 | 3.70 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.04 Other | | 0.1716 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 181 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402019 -1991.968 -1991.968 2586.9845 -1034.6143 454.4052 8341.1627 -1991.968 0 1402100 -1991.9797 -1991.9797 78.277289 111.274 123.22258 0.33528501 -1991.9797 0 1402200 -1991.9797 -1991.9797 -0.14573338 -14.046157 25.534315 -11.925358 -1991.9797 0 1402300 -1991.9798 -1991.9798 1.9261514 2.1969219 1.6659824 1.9155497 -1991.9798 0 1402400 -1991.9798 -1991.9798 2.3236317 3.5193707 -1.5744376 5.025962 -1991.9798 0 1402500 -1991.9798 -1991.9798 -0.26479316 -0.017630894 -0.11947412 -0.65727447 -1991.9798 0 1402600 -1991.9798 -1991.9798 -0.1691473 -0.0014673485 -0.061070084 -0.44490448 -1991.9798 0 1402697 -1991.9798 -1991.9798 0.094627497 0.14266389 0.14067264 0.00054596214 -1991.9798 0 Loop time of 1.32608 on 1 procs for 678 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 = -1991.96798281 -1991.97975133 -1991.97975133 Force two-norm initial, final = 6.36251 0.000185256 Force max component initial, final = 6.01804 0.000102948 Final line search alpha, max atom move = 1 0.000102948 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97954 | 0.97954 | 0.97954 | 0.0 | 73.87 Neigh | 0.16633 | 0.16633 | 0.16633 | 0.0 | 12.54 Comm | 0.048243 | 0.048243 | 0.048243 | 0.0 | 3.64 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.06 Other | | 0.131 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 136 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402697 -1991.7845 -1991.7845 1582.2434 -341.19273 308.9439 4778.9792 -1991.7845 0 1402700 -1991.7851 -1991.7851 1953.6043 728.28964 403.45363 4729.0695 -1991.7851 0 1402800 -1991.7883 -1991.7883 45.984331 79.505036 31.817983 26.629974 -1991.7883 0 1402900 -1991.7883 -1991.7883 5.6157231 -14.587857 29.188596 2.2464306 -1991.7883 0 1403000 -1991.7883 -1991.7883 1.8848874 2.2671971 -2.8361007 6.2235657 -1991.7883 0 1403049 -1991.7883 -1991.7883 -0.78596591 -1.3781198 -0.40766637 -0.57211151 -1991.7883 0 Loop time of 0.933783 on 1 procs for 352 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 = -1991.78450656 -1991.78829503 -1991.78829503 Force two-norm initial, final = 3.62175 0.00126688 Force max component initial, final = 3.44851 0.000994552 Final line search alpha, max atom move = 1 0.000994552 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68739 | 0.68739 | 0.68739 | 0.0 | 73.61 Neigh | 0.14036 | 0.14036 | 0.14036 | 0.0 | 15.03 Comm | 0.028336 | 0.028336 | 0.028336 | 0.0 | 3.03 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.04 Other | | 0.07719 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403049 -1991.7461 -1991.7461 275.79007 -132.12726 38.394742 921.10273 -1991.7461 0 1403100 -1991.7462 -1991.7462 -10.10369 -20.48571 5.2739668 -15.099327 -1991.7462 0 1403200 -1991.7462 -1991.7462 -4.7043494 -6.2312782 -3.9957744 -3.8859957 -1991.7462 0 1403300 -1991.7462 -1991.7462 1.3170415 2.5660838 -0.84814959 2.2331902 -1991.7462 0 1403400 -1991.7462 -1991.7462 0.1316507 0.01836848 0.25541922 0.12116442 -1991.7462 0 1403500 -1991.7462 -1991.7462 0.00049108988 0.00050641412 0.00072527816 0.00024157735 -1991.7462 0 1403600 -1991.7462 -1991.7462 -5.4689486e-07 5.7087756e-06 -5.5435121e-06 -1.805948e-06 -1991.7462 0 1403607 -1991.7462 -1991.7462 2.2966814e-07 -4.9477509e-07 -3.336035e-06 4.5198145e-06 -1991.7462 0 Loop time of 1.20424 on 1 procs for 558 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 = -1991.7460764 -1991.74624684 -1991.74624684 Force two-norm initial, final = 0.7099 4.14219e-09 Force max component initial, final = 0.664732 3.26181e-09 Final line search alpha, max atom move = 1 3.26181e-09 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97699 | 0.97699 | 0.97699 | 0.0 | 81.13 Neigh | 0.083174 | 0.083174 | 0.083174 | 0.0 | 6.91 Comm | 0.038338 | 0.038338 | 0.038338 | 0.0 | 3.18 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.06 Other | | 0.1049 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 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 : 1403607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403607 -1991.853 -1991.853 -730.42254 361.39205 -91.804793 -2460.8549 -1991.853 0 1403700 -1991.8541 -1991.8541 -1.4561657 -0.63888068 -10.073966 6.3443499 -1991.8541 0 1403800 -1991.8541 -1991.8541 0.97451455 -1.117821 2.6577023 1.3836623 -1991.8541 0 1403900 -1991.8541 -1991.8541 -1.0900068 -1.5204393 -1.7741852 0.024603936 -1991.8541 0 1404000 -1991.8541 -1991.8541 -0.62735821 -0.88573793 -0.61801469 -0.37832202 -1991.8541 0 1404100 -1991.8541 -1991.8541 -0.018565375 -0.10411774 0.025876852 0.022544768 -1991.8541 0 1404200 -1991.8541 -1991.8541 -0.000679784 0.00034727786 -0.017749394 0.015362764 -1991.8541 0 1404300 -1991.8541 -1991.8541 -0.00037701478 -0.00038379516 -0.00046759047 -0.00027965872 -1991.8541 0 1404400 -1991.8541 -1991.8541 1.5094093e-07 -1.1009265e-07 -5.0563242e-08 6.1347868e-07 -1991.8541 0 1404500 -1991.8541 -1991.8541 1.0612379e-07 -9.5105021e-08 2.7243342e-07 1.4104296e-07 -1991.8541 0 1404527 -1991.8541 -1991.8541 9.6699126e-08 1.9544788e-07 9.634379e-08 -1.6942882e-09 -1991.8541 0 Loop time of 1.7652 on 1 procs for 920 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 = -1991.8529861 -1991.85408092 -1991.85408092 Force two-norm initial, final = 1.88248 1.59796e-10 Force max component initial, final = 1.77596 1.41044e-10 Final line search alpha, max atom move = 1 1.41044e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4086 | 1.4086 | 1.4086 | 0.0 | 79.80 Neigh | 0.10423 | 0.10423 | 0.10423 | 0.0 | 5.90 Comm | 0.07383 | 0.07383 | 0.07383 | 0.0 | 4.18 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.06 Other | | 0.1772 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 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 : 1404527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404527 -1992.1053 -1992.1053 -1865.4686 683.62677 -328.66397 -5951.3685 -1992.1053 0 1404600 -1992.1115 -1992.1115 -204.00729 106.56549 -319.5555 -399.03187 -1992.1115 0 1404700 -1992.1117 -1992.1117 2.7486395 15.506998 15.131422 -22.392502 -1992.1117 0 1404800 -1992.1117 -1992.1117 -0.59675963 1.1604441 -2.6191328 -0.33159025 -1992.1117 0 1404900 -1992.1117 -1992.1117 -0.088030436 -0.10726292 0.080783249 -0.23761163 -1992.1117 0 1405000 -1992.1117 -1992.1117 0.015633087 0.12692835 -0.12704224 0.047013152 -1992.1117 0 1405100 -1992.1117 -1992.1117 -0.014874005 0.062503851 -0.052912851 -0.054213016 -1992.1117 0 1405183 -1992.1117 -1992.1117 0.00069138935 -0.0036368167 0.0058387706 -0.00012778586 -1992.1117 0 Loop time of 1.50477 on 1 procs for 656 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 = -1992.10528659 -1992.1116795 -1992.1116795 Force two-norm initial, final = 4.5326 6.68535e-06 Force max component initial, final = 4.2948 4.21308e-06 Final line search alpha, max atom move = 1 4.21308e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1368 | 1.1368 | 1.1368 | 0.0 | 75.55 Neigh | 0.17496 | 0.17496 | 0.17496 | 0.0 | 11.63 Comm | 0.075391 | 0.075391 | 0.075391 | 0.0 | 5.01 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.05 Other | | 0.1167 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62466 ave 62466 max 62466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62466 Ave neighs/atom = 538.5 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405183 -1992.5053 -1992.5053 -2933.2905 982.26545 -488.18683 -9293.9503 -1992.5053 0 1405200 -1992.5188 -1992.5188 -769.66938 -1377.5342 569.19533 -1500.6693 -1992.5188 0 1405300 -1992.5211 -1992.5211 -27.927912 -194.39435 25.267371 85.343245 -1992.5211 0 1405400 -1992.5212 -1992.5212 2.6884223 12.860489 -5.7606966 0.96547419 -1992.5212 0 1405500 -1992.5212 -1992.5212 -3.4915094 -2.0588251 -5.2206901 -3.195013 -1992.5212 0 1405600 -1992.5212 -1992.5212 1.2136669 2.0703453 -0.088302769 1.6589583 -1992.5212 0 1405700 -1992.5212 -1992.5212 0.32474465 0.16957928 0.3010468 0.50360786 -1992.5212 0 1405800 -1992.5212 -1992.5212 0.22633591 0.073123178 0.34229574 0.26358881 -1992.5212 0 1405900 -1992.5212 -1992.5212 -0.0015721762 -0.24132872 0.45549069 -0.2188785 -1992.5212 0 1406000 -1992.5212 -1992.5212 -0.00030951202 -0.00024441846 -0.0023406497 0.0016565321 -1992.5212 0 1406069 -1992.5212 -1992.5212 3.8111022e-05 -1.1728883e-05 0.00035820944 -0.00023214749 -1992.5212 0 Loop time of 1.92659 on 1 procs for 886 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 = -1992.50526909 -1992.52118488 -1992.52118488 Force two-norm initial, final = 7.07237 3.38674e-07 Force max component initial, final = 6.70616 2.58426e-07 Final line search alpha, max atom move = 1 2.58426e-07 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5007 | 1.5007 | 1.5007 | 0.0 | 77.90 Neigh | 0.18678 | 0.18678 | 0.18678 | 0.0 | 9.69 Comm | 0.05895 | 0.05895 | 0.05895 | 0.0 | 3.06 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.05 Other | | 0.179 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62450 ave 62450 max 62450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62450 Ave neighs/atom = 538.362 Neighbor list builds = 140 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 : 1406069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406069 -1993.0564 -1993.0564 -4024.4457 1169.0326 -704.83203 -12537.538 -1993.0564 0 1406100 -1993.0837 -1993.0837 158.44236 672.9235 -391.59358 193.99715 -1993.0837 0 1406200 -1993.0859 -1993.0859 -104.46369 -99.578705 5.4487465 -219.26111 -1993.0859 0 1406300 -1993.086 -1993.086 -1.245437 -5.3999408 -4.0464907 5.7101205 -1993.086 0 1406400 -1993.086 -1993.086 -1.0321386 2.5187046 -3.2899899 -2.3251305 -1993.086 0 1406500 -1993.086 -1993.086 0.17792653 0.18409286 0.021255541 0.32843119 -1993.086 0 1406600 -1993.086 -1993.086 0.0014480485 -0.0023325058 0.00697521 -0.00029855861 -1993.086 0 1406700 -1993.086 -1993.086 2.1728904e-05 0.00023585813 0.00011545071 -0.00028612213 -1993.086 0 1406800 -1993.086 -1993.086 6.4292468e-08 2.2267035e-07 5.6784975e-08 -8.6577924e-08 -1993.086 0 1406900 -1993.086 -1993.086 -1.6454135e-08 -7.7528299e-08 5.8824642e-08 -3.0658748e-08 -1993.086 0 Loop time of 1.66403 on 1 procs for 831 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.05638023 -1993.08596065 -1993.08596065 Force two-norm initial, final = 9.53417 9.76044e-11 Force max component initial, final = 9.0449 5.5915e-11 Final line search alpha, max atom move = 1 5.5915e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2029 | 1.2029 | 1.2029 | 0.0 | 72.29 Neigh | 0.23601 | 0.23601 | 0.23601 | 0.0 | 14.18 Comm | 0.082418 | 0.082418 | 0.082418 | 0.0 | 4.95 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.05 Other | | 0.1416 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62453 ave 62453 max 62453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62453 Ave neighs/atom = 538.388 Neighbor list builds = 146 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406900 -1993.7616 -1993.7616 -5085.1998 1419.2671 -952.84809 -15722.018 -1993.7616 0 1407000 -1993.8085 -1993.8085 18.294238 33.914224 83.379735 -62.411246 -1993.8085 0 1407100 -1993.8087 -1993.8087 14.749503 -22.358404 -12.320753 78.927667 -1993.8087 0 1407200 -1993.8087 -1993.8087 9.8082108 4.5820319 7.6522168 17.190384 -1993.8087 0 1407300 -1993.8087 -1993.8087 -0.35755651 -1.6717737 -0.79609516 1.3951994 -1993.8087 0 1407400 -1993.8087 -1993.8087 -0.46071802 0.70777331 -0.8133145 -1.2766129 -1993.8087 0 1407422 -1993.8087 -1993.8087 -0.51074774 -0.52560205 -1.2769814 0.27034024 -1993.8087 0 Loop time of 1.10938 on 1 procs for 522 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 = -1993.76158891 -1993.80874216 -1993.80874216 Force two-norm initial, final = 11.9536 0.0011373 Force max component initial, final = 11.3393 0.00092074 Final line search alpha, max atom move = 1 0.00092074 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74504 | 0.74504 | 0.74504 | 0.0 | 67.16 Neigh | 0.23001 | 0.23001 | 0.23001 | 0.0 | 20.73 Comm | 0.053178 | 0.053178 | 0.053178 | 0.0 | 4.79 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.05 Other | | 0.08048 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 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 : 1407422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407422 -1994.6211 -1994.6211 -6070.7052 1506.7772 -1087.9899 -18630.903 -1994.6211 0 1407500 -1994.6873 -1994.6873 -349.59893 -1030.7139 -82.471388 64.388496 -1994.6873 0 1407600 -1994.6888 -1994.6888 -296.98348 46.754694 -499.51016 -438.19498 -1994.6888 0 1407700 -1994.6888 -1994.6888 8.3861232 80.36321 -68.619206 13.414365 -1994.6888 0 1407800 -1994.6888 -1994.6888 -0.95441442 -0.80442422 -1.559779 -0.49904002 -1994.6888 0 1407900 -1994.6888 -1994.6888 -1.083873 -2.1313484 -1.157657 0.037386354 -1994.6888 0 1407969 -1994.6888 -1994.6888 -0.0018764964 -0.0098740355 0.0099452832 -0.0057007369 -1994.6888 0 Loop time of 1.18897 on 1 procs for 547 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 = -1994.62111792 -1994.68884236 -1994.68884236 Force two-norm initial, final = 14.158 3.30811e-05 Force max component initial, final = 13.433 7.16811e-06 Final line search alpha, max atom move = 1 7.16811e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78857 | 0.78857 | 0.78857 | 0.0 | 66.32 Neigh | 0.26697 | 0.26697 | 0.26697 | 0.0 | 22.45 Comm | 0.044922 | 0.044922 | 0.044922 | 0.0 | 3.78 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.05 Other | | 0.08778 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 228 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407969 -1995.6282 -1995.6282 -6864.6049 1611.9975 -1228.2433 -20977.569 -1995.6282 0 1408000 -1995.71 -1995.71 -599.86935 -640.04976 -682.27144 -477.28684 -1995.71 0 1408100 -1995.7164 -1995.7164 76.694808 467.6816 -617.12286 379.52569 -1995.7164 0 1408200 -1995.7166 -1995.7166 11.034721 -1.9156579 13.376455 21.643366 -1995.7166 0 1408300 -1995.7166 -1995.7166 -6.2419381 -15.902144 3.52699 -6.3506601 -1995.7166 0 1408400 -1995.7166 -1995.7166 3.5799497 10.329148 0.23138212 0.17931875 -1995.7166 0 1408500 -1995.7166 -1995.7166 0.12087162 -0.97375296 1.1311439 0.2052239 -1995.7166 0 1408600 -1995.7166 -1995.7166 -0.0037920569 -0.028424788 -0.087064042 0.10411266 -1995.7166 0 1408700 -1995.7166 -1995.7166 -1.4072472e-06 8.8291655e-06 6.2759837e-07 -1.3678506e-05 -1995.7166 0 1408768 -1995.7166 -1995.7166 -1.3474099e-07 3.2925874e-07 2.650795e-08 -7.5998966e-07 -1995.7166 0 Loop time of 1.50633 on 1 procs for 799 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.62816267 -1995.71658938 -1995.71658938 Force two-norm initial, final = 15.9549 7.53669e-10 Force max component initial, final = 15.119 5.47756e-10 Final line search alpha, max atom move = 1 5.47756e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0589 | 1.0589 | 1.0589 | 0.0 | 70.30 Neigh | 0.26825 | 0.26825 | 0.26825 | 0.0 | 17.81 Comm | 0.054832 | 0.054832 | 0.054832 | 0.0 | 3.64 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.06 Other | | 0.1233 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 182 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408768 -1996.7597 -1996.7597 -7599.2759 1488.8717 -1262.91 -23023.789 -1996.7597 0 1408800 -1996.86 -1996.86 -3565.098 -5395.2933 -2273.5622 -3026.4386 -1996.86 0 1408900 -1996.8667 -1996.8667 -257.30204 457.88446 -330.93938 -898.8512 -1996.8667 0 1409000 -1996.867 -1996.867 53.159533 124.39796 50.130307 -15.049664 -1996.867 0 1409100 -1996.867 -1996.867 -2.1882466 -40.949314 7.4687561 26.915818 -1996.867 0 1409200 -1996.867 -1996.867 -0.18314302 1.242783 7.1578438 -8.9500559 -1996.867 0 1409300 -1996.867 -1996.867 -0.22737398 -0.40365989 0.043607592 -0.32206966 -1996.867 0 1409400 -1996.867 -1996.867 -0.31683851 -0.89992191 0.13207051 -0.18266413 -1996.867 0 1409500 -1996.867 -1996.867 0.0047064833 0.059196207 -0.047542586 0.0024658287 -1996.867 0 1409600 -1996.867 -1996.867 2.9593308e-05 7.9609622e-05 -4.5571598e-06 1.3727461e-05 -1996.867 0 1409700 -1996.867 -1996.867 1.053072e-06 5.9252777e-06 -1.8318451e-06 -9.342166e-07 -1996.867 0 1409771 -1996.867 -1996.867 -1.8125322e-06 -2.1294942e-06 -7.9662545e-07 -2.5114771e-06 -1996.867 0 Loop time of 2.37729 on 1 procs for 1003 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 = -1996.75971218 -1996.86697463 -1996.86697463 Force two-norm initial, final = 17.4902 2.47238e-09 Force max component initial, final = 16.5866 1.80937e-09 Final line search alpha, max atom move = 1 1.80937e-09 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8003 | 1.8003 | 1.8003 | 0.0 | 75.73 Neigh | 0.26064 | 0.26064 | 0.26064 | 0.0 | 10.96 Comm | 0.078483 | 0.078483 | 0.078483 | 0.0 | 3.30 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.05 Other | | 0.2366 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 188 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409771 -1997.9689 -1997.9689 -7723.3129 1368.6338 -1190.516 -23348.056 -1997.9689 0 1409800 -1998.0754 -1998.0754 126.64814 -1868.5012 -2523.7386 4772.1842 -1998.0754 0 1409900 -1998.0843 -1998.0843 26.22974 171.60795 -70.748311 -22.170416 -1998.0843 0 1410000 -1998.0843 -1998.0843 2.6821747 22.952225 -10.318107 -4.587594 -1998.0843 0 1410100 -1998.0844 -1998.0844 0.50142552 7.0559534 -15.755537 10.203861 -1998.0844 0 1410200 -1998.0844 -1998.0844 -0.15920589 -0.022908819 -0.00020231442 -0.45450654 -1998.0844 0 1410300 -1998.0844 -1998.0844 0.016317752 0.041068483 0.038451468 -0.030566695 -1998.0844 0 1410400 -1998.0844 -1998.0844 0.015044084 -0.19055865 0.098019106 0.13767179 -1998.0844 0 1410500 -1998.0844 -1998.0844 0.00014798146 0.00081412819 0.00050469546 -0.00087487927 -1998.0844 0 1410600 -1998.0844 -1998.0844 2.5170936e-06 2.5818399e-06 2.0541379e-06 2.915303e-06 -1998.0844 0 1410662 -1998.0844 -1998.0844 -1.0246912e-07 -1.1819847e-07 -8.9024826e-08 -1.0018406e-07 -1998.0844 0 Loop time of 2.00455 on 1 procs for 891 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 = -1997.96885324 -1998.08435884 -1998.08435884 Force two-norm initial, final = 17.7691 1.70778e-10 Force max component initial, final = 16.8124 8.50616e-11 Final line search alpha, max atom move = 1 8.50616e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4275 | 1.4275 | 1.4275 | 0.0 | 71.21 Neigh | 0.33542 | 0.33542 | 0.33542 | 0.0 | 16.73 Comm | 0.063377 | 0.063377 | 0.063377 | 0.0 | 3.16 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.05 Other | | 0.1771 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 204 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410662 -1999.1648 -1999.1648 -7478.0846 913.45544 -936.70752 -22411.002 -1999.1648 0 1410700 -1999.2666 -1999.2666 2487.7621 3450.5363 624.35528 3388.3948 -1999.2666 0 1410800 -1999.2719 -1999.2719 42.212562 125.48422 -16.046241 17.199704 -1999.2719 0 1410900 -1999.2719 -1999.2719 -28.265485 -38.840883 -46.840483 0.88491164 -1999.2719 0 1411000 -1999.2719 -1999.2719 0.048977201 39.085627 -21.921655 -17.01704 -1999.2719 0 1411100 -1999.272 -1999.272 -3.6873564 -3.8954227 -5.2221492 -1.9444973 -1999.272 0 1411200 -1999.272 -1999.272 -2.5591767 -1.0887988 -2.1840124 -4.4047188 -1999.272 0 1411300 -1999.272 -1999.272 0.060677632 0.0082941598 0.0048643368 0.1688744 -1999.272 0 1411400 -1999.272 -1999.272 -1.3233263e-05 0.00037784166 0.00048361182 -0.00090115327 -1999.272 0 1411500 -1999.272 -1999.272 -1.0360691e-07 -2.8694467e-07 -2.3653478e-07 2.1265872e-07 -1999.272 0 1411517 -1999.272 -1999.272 -4.4478435e-07 -2.058123e-07 -6.7617784e-07 -4.5236292e-07 -1999.272 0 Loop time of 1.58867 on 1 procs for 855 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 = -1999.16479341 -1999.27195222 -1999.27195222 Force two-norm initial, final = 17.0462 6.08532e-10 Force max component initial, final = 16.13 4.86488e-10 Final line search alpha, max atom move = 1 4.86488e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1755 | 1.1755 | 1.1755 | 0.0 | 74.00 Neigh | 0.20681 | 0.20681 | 0.20681 | 0.0 | 13.02 Comm | 0.07306 | 0.07306 | 0.07306 | 0.0 | 4.60 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.06 Other | | 0.1321 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 188 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411517 -2000.204 -2000.204 -6596.7887 152.83913 -703.16312 -19240.042 -2000.204 0 1411600 -2000.2794 -2000.2794 38.677195 -1020.1682 -208.565 1344.7648 -2000.2794 0 1411700 -2000.2813 -2000.2813 146.97686 224.30992 34.823161 181.7975 -2000.2813 0 1411800 -2000.2813 -2000.2813 -1.1199553 0.3042115 -10.315389 6.6513113 -2000.2813 0 1411900 -2000.2813 -2000.2813 -3.2928573 -4.0723896 -0.47677188 -5.3294104 -2000.2813 0 1412000 -2000.2813 -2000.2813 -1.373795 -2.4428609 0.83595917 -2.5144834 -2000.2813 0 1412100 -2000.2813 -2000.2813 -0.30416643 -0.28091788 -0.47575614 -0.15582527 -2000.2813 0 1412200 -2000.2813 -2000.2813 -0.34704839 -1.1863166 0.40281175 -0.25764035 -2000.2813 0 1412300 -2000.2813 -2000.2813 0.0085612928 -0.02954916 -0.12125624 0.17648928 -2000.2813 0 1412400 -2000.2813 -2000.2813 0.00096102927 0.0011572852 0.00065225497 0.0010735476 -2000.2813 0 1412500 -2000.2813 -2000.2813 1.1107407e-06 1.1251121e-05 -6.1635701e-06 -1.7553293e-06 -2000.2813 0 1412600 -2000.2813 -2000.2813 3.0106089e-08 1.0580449e-07 -1.2714868e-07 1.1166246e-07 -2000.2813 0 Loop time of 2.04763 on 1 procs for 1083 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 = -2000.20404332 -2000.28129743 -2000.28129743 Force two-norm initial, final = 14.6112 1.74562e-10 Force max component initial, final = 13.8418 9.14449e-11 Final line search alpha, max atom move = 1 9.14449e-11 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5775 | 1.5775 | 1.5775 | 0.0 | 77.04 Neigh | 0.19982 | 0.19982 | 0.19982 | 0.0 | 9.76 Comm | 0.093018 | 0.093018 | 0.093018 | 0.0 | 4.54 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.06 Other | | 0.1759 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 174 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412600 -2000.9028 -2000.9028 -4255.3964 -428.13047 64.045226 -12402.104 -2000.9028 0 1412700 -2000.9347 -2000.9347 54.322204 123.88707 52.734621 -13.65508 -2000.9347 0 1412800 -2000.9349 -2000.9349 -10.261673 -1.7490278 -12.200199 -16.835793 -2000.9349 0 1412900 -2000.9349 -2000.9349 0.25630086 -0.074137354 3.8209889 -2.977949 -2000.9349 0 1413000 -2000.9349 -2000.9349 -0.075035071 -0.010697379 -0.11498436 -0.099423471 -2000.9349 0 1413100 -2000.9349 -2000.9349 0.011348778 0.14917592 -0.066176027 -0.048953562 -2000.9349 0 1413200 -2000.9349 -2000.9349 0.0011599774 0.0030355951 -0.00094387843 0.0013882156 -2000.9349 0 1413276 -2000.9349 -2000.9349 2.5165363e-05 9.2435005e-05 -3.0599378e-05 1.3660463e-05 -2000.9349 0 Loop time of 1.60205 on 1 procs for 676 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 = -2000.90276128 -2000.9349246 -2000.9349246 Force two-norm initial, final = 9.43738 8.45389e-08 Force max component initial, final = 8.91917 6.6457e-08 Final line search alpha, max atom move = 1 6.6457e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2297 | 1.2297 | 1.2297 | 0.0 | 76.76 Neigh | 0.17895 | 0.17895 | 0.17895 | 0.0 | 11.17 Comm | 0.050217 | 0.050217 | 0.050217 | 0.0 | 3.13 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.04 Other | | 0.1423 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 150 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413276 -2001.0935 -2001.0935 -1126.0489 -1273.4385 986.12126 -3090.8295 -2001.0935 0 1413300 -2001.0952 -2001.0952 -719.79064 -543.05086 -574.93878 -1041.3823 -2001.0952 0 1413400 -2001.0954 -2001.0954 -3.6916105 -16.790718 -2.4831626 8.1990487 -2001.0954 0 1413500 -2001.0954 -2001.0954 0.25302714 -0.15893849 -4.0533159 4.9713358 -2001.0954 0 1413600 -2001.0954 -2001.0954 1.0244396 1.9601172 1.2070039 -0.093802179 -2001.0954 0 1413700 -2001.0954 -2001.0954 -0.20293762 -0.25270881 -0.23820845 -0.11789562 -2001.0954 0 1413800 -2001.0954 -2001.0954 -0.0018859366 0.014897995 -0.026336697 0.0057808927 -2001.0954 0 1413900 -2001.0954 -2001.0954 -0.016275672 -0.0065055417 -0.010683005 -0.031638468 -2001.0954 0 1414000 -2001.0954 -2001.0954 -2.1213369e-05 0.00040570221 1.8628521e-05 -0.00048797083 -2001.0954 0 1414097 -2001.0954 -2001.0954 1.7743778e-07 3.3765721e-07 -1.8410796e-07 3.7876409e-07 -2001.0954 0 Loop time of 1.50812 on 1 procs for 821 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 = -2001.09349677 -2001.09544196 -2001.09544196 Force two-norm initial, final = 2.62194 4.36911e-10 Force max component initial, final = 2.22233 2.72337e-10 Final line search alpha, max atom move = 1 2.72337e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2256 | 1.2256 | 1.2256 | 0.0 | 81.27 Neigh | 0.089295 | 0.089295 | 0.089295 | 0.0 | 5.92 Comm | 0.049159 | 0.049159 | 0.049159 | 0.0 | 3.26 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.06 Other | | 0.143 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 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 : 1414097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414097 -2000.7354 -2000.7354 2269.5044 -2206.3967 1963.1024 7051.8076 -2000.7354 0 1414100 -2000.7371 -2000.7371 2357.903 685.69922 -1257.9636 7645.9735 -2000.7371 0 1414200 -2000.7453 -2000.7453 -140.09681 -217.85836 15.324917 -217.75699 -2000.7453 0 1414300 -2000.7453 -2000.7453 -8.8835204 -9.9143923 -14.802068 -1.9341009 -2000.7453 0 1414400 -2000.7453 -2000.7453 2.8000261 -0.22141249 5.5189175 3.1025732 -2000.7453 0 1414500 -2000.7453 -2000.7453 -1.076255 -1.2887833 1.5930742 -3.533056 -2000.7453 0 1414600 -2000.7453 -2000.7453 -0.11843531 0.19106148 -0.31510154 -0.23126587 -2000.7453 0 1414700 -2000.7453 -2000.7453 0.031909023 0.16652014 0.023898883 -0.09469196 -2000.7453 0 1414800 -2000.7453 -2000.7453 0.14542212 0.066206637 -0.15150143 0.52156115 -2000.7453 0 1414900 -2000.7453 -2000.7453 -0.015053083 -0.15241523 0.018731901 0.088524076 -2000.7453 0 1414919 -2000.7453 -2000.7453 -0.00035220219 0.00083818845 -0.0040837198 0.0021889248 -2000.7453 0 Loop time of 1.90828 on 1 procs for 822 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 = -2000.73541318 -2000.74531091 -2000.74531091 Force two-norm initial, final = 5.77858 8.10789e-06 Force max component initial, final = 5.07001 2.93618e-06 Final line search alpha, max atom move = 1 2.93618e-06 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.469 | 1.469 | 1.469 | 0.0 | 76.98 Neigh | 0.11059 | 0.11059 | 0.11059 | 0.0 | 5.80 Comm | 0.09166 | 0.09166 | 0.09166 | 0.0 | 4.80 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.05 Other | | 0.2359 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414919 -1999.9527 -1999.9527 5376.7575 -2527.419 2788.5653 15869.126 -1999.9527 0 1415000 -1999.998 -1999.998 221.05354 1534.933 -1022.7244 150.95202 -1999.998 0 1415100 -1999.9988 -1999.9988 -5.8092644 -20.669432 -1.772906 5.0145447 -1999.9988 0 1415200 -1999.9988 -1999.9988 2.1300523 -1.6256184 8.7681047 -0.7523294 -1999.9988 0 1415300 -1999.9988 -1999.9988 -0.43888369 -0.58612084 -0.33302654 -0.3975037 -1999.9988 0 1415400 -1999.9988 -1999.9988 -0.22440509 -0.34714606 -0.21685847 -0.10921072 -1999.9988 0 1415500 -1999.9988 -1999.9988 0.081957292 0.082492687 0.068276484 0.095102706 -1999.9988 0 1415600 -1999.9988 -1999.9988 0.010847659 -0.018877196 -0.004657467 0.056077639 -1999.9988 0 1415700 -1999.9988 -1999.9988 0.002410105 0.00049664348 0.0043835207 0.002350151 -1999.9988 0 1415800 -1999.9988 -1999.9988 0.0015047374 0.0017387332 0.00044720683 0.0023282721 -1999.9988 0 1415900 -1999.9988 -1999.9988 0.00076634042 0.0019594587 0.00085186786 -0.0005123053 -1999.9988 0 1416000 -1999.9988 -1999.9988 -0.00053497976 -0.00040911963 -0.00067013089 -0.00052568875 -1999.9988 0 1416100 -1999.9988 -1999.9988 -4.2123046e-07 -1.5951171e-07 7.0967356e-08 -1.175147e-06 -1999.9988 0 1416168 -1999.9988 -1999.9988 -1.0311507e-07 -7.0473642e-08 -2.0935757e-08 -2.1793582e-07 -1999.9988 0 Loop time of 2.23729 on 1 procs for 1249 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 = -1999.95274675 -1999.99883003 -1999.99883003 Force two-norm initial, final = 12.3707 1.85129e-10 Force max component initial, final = 11.4106 1.56696e-10 Final line search alpha, max atom move = 1 1.56696e-10 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7204 | 1.7204 | 1.7204 | 0.0 | 76.90 Neigh | 0.21344 | 0.21344 | 0.21344 | 0.0 | 9.54 Comm | 0.078978 | 0.078978 | 0.078978 | 0.0 | 3.53 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.01 Modify | 0.0013397 | 0.0013397 | 0.0013397 | 0.0 | 0.06 Other | | 0.2228 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 158 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416168 -1998.9476 -1998.9476 7268.6836 -2761.0453 3078.7877 21488.308 -1998.9476 0 1416200 -1999.0215 -1999.0215 540.63685 641.53326 1071.1438 -90.766459 -1999.0215 0 1416300 -1999.0275 -1999.0275 -137.55559 -59.613028 -162.4169 -190.63685 -1999.0275 0 1416400 -1999.0276 -1999.0276 -6.738231 75.427398 -76.885094 -18.756998 -1999.0276 0 1416500 -1999.0276 -1999.0276 5.8587396 7.1253941 5.2739587 5.1768659 -1999.0276 0 1416600 -1999.0276 -1999.0276 3.5340497 2.6750435 5.418685 2.5084206 -1999.0276 0 1416643 -1999.0276 -1999.0276 -0.58756723 -1.7476195 -0.34089492 0.32581278 -1999.0276 0 Loop time of 1.02863 on 1 procs for 475 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 = -1998.94762191 -1999.02758817 -1999.02758817 Force two-norm initial, final = 16.5903 0.00153211 Force max component initial, final = 15.4551 0.00125758 Final line search alpha, max atom move = 1 0.00125758 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70742 | 0.70742 | 0.70742 | 0.0 | 68.77 Neigh | 0.19256 | 0.19256 | 0.19256 | 0.0 | 18.72 Comm | 0.037708 | 0.037708 | 0.037708 | 0.0 | 3.67 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.05 Other | | 0.09027 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 182 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416643 -1997.8953 -1997.8953 7731.1702 -3075.8148 3045.3511 23223.974 -1997.8953 0 1416700 -1997.9839 -1997.9839 -230.35004 -380.24015 -55.579134 -255.23084 -1997.9839 0 1416800 -1997.9878 -1997.9878 94.378258 113.72226 188.40353 -18.991012 -1997.9878 0 1416900 -1997.9878 -1997.9878 8.8233487 52.076424 -46.502941 20.896563 -1997.9878 0 1417000 -1997.9878 -1997.9878 -2.4332627 -4.9626292 -7.0411249 4.7039661 -1997.9878 0 1417100 -1997.9878 -1997.9878 0.42040441 -1.6506791 3.8787898 -0.96689749 -1997.9878 0 1417200 -1997.9878 -1997.9878 -0.84280901 -0.24050407 -1.6544896 -0.63343331 -1997.9878 0 1417300 -1997.9878 -1997.9878 -0.0046250258 -0.008028183 -0.0012464368 -0.0046004576 -1997.9878 0 1417400 -1997.9878 -1997.9878 -8.4649986e-05 -8.6927423e-05 -8.3881328e-05 -8.3141206e-05 -1997.9878 0 1417458 -1997.9878 -1997.9878 1.669774e-09 -7.0387873e-09 -4.1388356e-08 5.3436466e-08 -1997.9878 0 Loop time of 1.51906 on 1 procs for 815 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 = -1997.89534541 -1997.98781909 -1997.98781909 Force two-norm initial, final = 17.9214 1.16869e-10 Force max component initial, final = 16.7093 3.84443e-11 Final line search alpha, max atom move = 1 3.84443e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1474 | 1.1474 | 1.1474 | 0.0 | 75.53 Neigh | 0.16771 | 0.16771 | 0.16771 | 0.0 | 11.04 Comm | 0.064227 | 0.064227 | 0.064227 | 0.0 | 4.23 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.06 Other | | 0.1387 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 166 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417458 -1996.9007 -1996.9007 7776.694 -2621.2233 2808.9659 23142.339 -1996.9007 0 1417500 -1996.9855 -1996.9855 26.794856 370.30143 -14.803598 -275.11326 -1996.9855 0 1417600 -1996.9887 -1996.9887 28.942769 36.046706 73.974616 -23.193015 -1996.9887 0 1417700 -1996.9889 -1996.9889 -10.444285 -31.652167 -36.878082 37.197393 -1996.9889 0 1417800 -1996.9889 -1996.9889 -3.2063607 -5.525916 -3.3928375 -0.70032872 -1996.9889 0 1417900 -1996.9889 -1996.9889 3.1818847 8.0554457 -0.89608184 2.3862902 -1996.9889 0 1418000 -1996.9889 -1996.9889 -0.234429 -0.083838387 0.074254366 -0.69370298 -1996.9889 0 1418100 -1996.9889 -1996.9889 -0.037113746 -0.043217966 0.41539146 -0.48351473 -1996.9889 0 1418200 -1996.9889 -1996.9889 -0.0035346908 -0.013128328 0.004635915 -0.0021116594 -1996.9889 0 1418300 -1996.9889 -1996.9889 -2.8213328e-05 -2.8595465e-05 5.6960374e-06 -6.1740557e-05 -1996.9889 0 1418400 -1996.9889 -1996.9889 -1.3005085e-08 -1.1591592e-07 5.1971843e-08 2.4928822e-08 -1996.9889 0 1418413 -1996.9889 -1996.9889 -7.1937965e-08 -4.9370723e-08 -2.4594543e-08 -1.4184863e-07 -1996.9889 0 Loop time of 2.24564 on 1 procs for 955 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 = -1996.90072996 -1996.98887341 -1996.98887341 Force two-norm initial, final = 17.7598 1.37708e-10 Force max component initial, final = 16.6569 1.02092e-10 Final line search alpha, max atom move = 1 1.02092e-10 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5192 | 1.5192 | 1.5192 | 0.0 | 67.65 Neigh | 0.38834 | 0.38834 | 0.38834 | 0.0 | 17.29 Comm | 0.094136 | 0.094136 | 0.094136 | 0.0 | 4.19 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.05 Other | | 0.2427 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 201 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418413 -1996.0239 -1996.0239 6844.5324 -2523.5957 2422.2889 20634.904 -1996.0239 0 1418500 -1996.0943 -1996.0943 -1273.8632 -1134.1309 -1041.5879 -1645.8709 -1996.0943 0 1418600 -1996.095 -1996.095 -296.16001 -354.70406 -252.8019 -280.97408 -1996.095 0 1418700 -1996.0951 -1996.0951 -51.624597 7.5116432 -29.751142 -132.63429 -1996.0951 0 1418800 -1996.0951 -1996.0951 -2.5999368 -3.354006 -1.8463695 -2.5994349 -1996.0951 0 1418900 -1996.0951 -1996.0951 0.19581488 0.86759657 0.24279222 -0.52294416 -1996.0951 0 1419000 -1996.0951 -1996.0951 -0.40485988 -0.43054341 -0.076058965 -0.70797725 -1996.0951 0 1419100 -1996.0951 -1996.0951 0.039975686 0.54231738 -0.4825339 0.06014357 -1996.0951 0 1419162 -1996.0951 -1996.0951 0.33456789 0.027399185 -0.2125861 1.1888906 -1996.0951 0 Loop time of 2.66924 on 1 procs for 749 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.02393741 -1996.09512399 -1996.09512399 Force two-norm initial, final = 15.8532 0.000919978 Force max component initial, final = 14.858 0.000856025 Final line search alpha, max atom move = 1 0.000856025 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.916 | 1.916 | 1.916 | 0.0 | 71.78 Neigh | 0.33382 | 0.33382 | 0.33382 | 0.0 | 12.51 Comm | 0.1087 | 0.1087 | 0.1087 | 0.0 | 4.07 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.03 Other | | 0.3097 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 211 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419162 -1995.288 -1995.288 5811.3089 -2122.8098 1977.5046 17579.232 -1995.288 0 1419200 -1995.3372 -1995.3372 -198.40401 -309.49496 -3.7269121 -281.99015 -1995.3372 0 1419300 -1995.3396 -1995.3396 -28.425181 -70.18541 -46.952011 31.861877 -1995.3396 0 1419400 -1995.3396 -1995.3396 -3.8041959 -6.7286014 -0.98339211 -3.7005942 -1995.3396 0 1419500 -1995.3397 -1995.3397 5.706696 7.9016178 5.1518249 4.0666452 -1995.3397 0 1419600 -1995.3397 -1995.3397 -1.8123113 0.59047814 -4.1426547 -1.8847574 -1995.3397 0 1419700 -1995.3397 -1995.3397 0.15692773 0.46031395 -0.14534055 0.1558098 -1995.3397 0 1419736 -1995.3397 -1995.3397 0.067441368 -0.25178744 0.091878689 0.36223286 -1995.3397 0 Loop time of 1.74155 on 1 procs for 574 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 = -1995.28795352 -1995.33965448 -1995.33965448 Force two-norm initial, final = 13.4873 0.000395161 Force max component initial, final = 12.6623 0.000260911 Final line search alpha, max atom move = 1 0.000260911 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1405 | 1.1405 | 1.1405 | 0.0 | 65.49 Neigh | 0.33986 | 0.33986 | 0.33986 | 0.0 | 19.51 Comm | 0.077612 | 0.077612 | 0.077612 | 0.0 | 4.46 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.06 Other | | 0.1825 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 167 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419736 -1994.7045 -1994.7045 4622.6609 -1705.6387 1552.7569 14020.864 -1994.7045 0 1419800 -1994.7366 -1994.7366 172.2626 166.32036 298.47408 51.993354 -1994.7366 0 1419900 -1994.7377 -1994.7377 79.058404 76.764822 144.04362 16.36677 -1994.7377 0 1420000 -1994.7377 -1994.7377 -3.7504329 -7.1438338 0.47035963 -4.5778245 -1994.7377 0 1420100 -1994.7377 -1994.7377 4.4018052 10.287138 1.3913794 1.5268976 -1994.7377 0 1420200 -1994.7377 -1994.7377 0.83260909 -0.39797202 0.29724851 2.5985508 -1994.7377 0 1420300 -1994.7377 -1994.7377 0.10693266 0.28557531 -0.10806022 0.14328289 -1994.7377 0 1420400 -1994.7377 -1994.7377 0.040644221 0.007267703 0.14901962 -0.034354665 -1994.7377 0 1420500 -1994.7377 -1994.7377 2.5093815e-06 0.00087562382 0.0015707924 -0.0024388881 -1994.7377 0 1420575 -1994.7377 -1994.7377 0.00030777599 0.00033325584 0.00027548648 0.00031458566 -1994.7377 0 Loop time of 1.73759 on 1 procs for 839 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 = -1994.70449416 -1994.73768696 -1994.73768696 Force two-norm initial, final = 10.7526 3.85783e-07 Force max component initial, final = 10.1024 2.40189e-07 Final line search alpha, max atom move = 1 2.40189e-07 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2984 | 1.2984 | 1.2984 | 0.0 | 74.73 Neigh | 0.19437 | 0.19437 | 0.19437 | 0.0 | 11.19 Comm | 0.078632 | 0.078632 | 0.078632 | 0.0 | 4.53 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.06 Other | | 0.165 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 146 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 : 1420575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420575 -1994.2757 -1994.2757 3370.4054 -1303.7907 1113.4816 10301.525 -1994.2757 0 1420600 -1994.2922 -1994.2922 -141.99931 154.56247 -243.10999 -337.4504 -1994.2922 0 1420700 -1994.2938 -1994.2938 -3.9455572 -138.49382 77.787311 48.869835 -1994.2938 0 1420800 -1994.2938 -1994.2938 7.5367373 10.237541 2.2687733 10.103897 -1994.2938 0 1420900 -1994.2939 -1994.2939 -3.7468066 -4.7964864 -4.1069969 -2.3369366 -1994.2939 0 1421000 -1994.2939 -1994.2939 -0.67418115 -0.19330588 0.83338893 -2.6626265 -1994.2939 0 1421100 -1994.2939 -1994.2939 -0.018225259 -0.22364151 0.0050774958 0.16388824 -1994.2939 0 1421200 -1994.2939 -1994.2939 0.093581596 0.053035062 0.047921584 0.17978814 -1994.2939 0 1421300 -1994.2939 -1994.2939 0.023538871 0.028466753 0.020599017 0.021550842 -1994.2939 0 Loop time of 1.85362 on 1 procs for 725 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 = -1994.27566898 -1994.29385252 -1994.29385252 Force two-norm initial, final = 7.89955 4.40092e-05 Force max component initial, final = 7.42439 2.05207e-05 Final line search alpha, max atom move = 1 2.05207e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4091 | 1.4091 | 1.4091 | 0.0 | 76.02 Neigh | 0.20579 | 0.20579 | 0.20579 | 0.0 | 11.10 Comm | 0.075102 | 0.075102 | 0.075102 | 0.0 | 4.05 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.04 Other | | 0.1626 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 164 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421300 -1994.0038 -1994.0038 2157.4757 -973.54154 709.58001 6736.3885 -1994.0038 0 1421400 -1994.0112 -1994.0112 -12.118146 -27.91839 -12.575658 4.1396102 -1994.0112 0 1421500 -1994.0113 -1994.0113 -11.196842 -5.2123737 -15.384059 -12.994093 -1994.0113 0 1421600 -1994.0113 -1994.0113 -0.27827338 -0.31244577 -0.36561158 -0.15676278 -1994.0113 0 1421700 -1994.0113 -1994.0113 -0.072671248 -2.0415207 0.20355085 1.6199561 -1994.0113 0 1421800 -1994.0113 -1994.0113 -0.0067482735 -0.0039553433 -0.0064467445 -0.0098427326 -1994.0113 0 1421815 -1994.0113 -1994.0113 -7.2120939e-05 0.0081830733 -0.0025059635 -0.0058934726 -1994.0113 0 Loop time of 1.28899 on 1 procs for 515 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 = -1994.00375022 -1994.01127114 -1994.01127114 Force two-norm initial, final = 5.16141 1.08195e-05 Force max component initial, final = 4.85591 5.8996e-06 Final line search alpha, max atom move = 1 5.8996e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84997 | 0.84997 | 0.84997 | 0.0 | 65.94 Neigh | 0.26009 | 0.26009 | 0.26009 | 0.0 | 20.18 Comm | 0.057867 | 0.057867 | 0.057867 | 0.0 | 4.49 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.05 Other | | 0.1203 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 156 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421815 -1993.8869 -1993.8869 945.90062 -274.70087 252.31513 2860.0876 -1993.8869 0 1421900 -1993.8883 -1993.8883 -6.8143024 -8.7125584 4.5972307 -16.32758 -1993.8883 0 1422000 -1993.8883 -1993.8883 -9.9342136 -27.251622 1.4053198 -3.9563385 -1993.8883 0 1422100 -1993.8883 -1993.8883 -1.3599011 -0.81081657 -1.8927465 -1.3761403 -1993.8883 0 1422200 -1993.8883 -1993.8883 0.063362007 0.24802227 -0.020881766 -0.037054485 -1993.8883 0 1422300 -1993.8883 -1993.8883 0.02896215 0.06130897 0.085328449 -0.059750968 -1993.8883 0 1422400 -1993.8883 -1993.8883 0.12792269 0.24520479 0.096634258 0.041929012 -1993.8883 0 1422500 -1993.8883 -1993.8883 0.007472701 0.037704574 -0.040356594 0.025070123 -1993.8883 0 1422600 -1993.8883 -1993.8883 0.00058968629 0.00045870227 0.0029166152 -0.0016062586 -1993.8883 0 1422700 -1993.8883 -1993.8883 3.4124514e-07 4.4887349e-07 1.3271624e-07 4.421457e-07 -1993.8883 0 1422766 -1993.8883 -1993.8883 -1.0078775e-07 -1.6643171e-07 -1.8454055e-08 -1.1747749e-07 -1993.8883 0 Loop time of 2.27808 on 1 procs for 951 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 = -1993.88687456 -1993.88831581 -1993.88831581 Force two-norm initial, final = 2.18083 2.06e-10 Force max component initial, final = 2.06195 1.19994e-10 Final line search alpha, max atom move = 1 1.19994e-10 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8362 | 1.8362 | 1.8362 | 0.0 | 80.60 Neigh | 0.12185 | 0.12185 | 0.12185 | 0.0 | 5.35 Comm | 0.11507 | 0.11507 | 0.11507 | 0.0 | 5.05 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.05 Other | | 0.2036 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62548 ave 62548 max 62548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62548 Ave neighs/atom = 539.207 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 : 1422766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422766 -1993.9243 -1993.9243 -393.70632 59.194931 -257.61344 -982.70044 -1993.9243 0 1422800 -1993.9244 -1993.9244 -44.127844 31.227913 -47.548251 -116.06319 -1993.9244 0 1422900 -1993.9244 -1993.9244 21.804234 30.605837 20.237711 14.569153 -1993.9244 0 1423000 -1993.9244 -1993.9244 -0.48170402 -0.011556062 -1.2314123 -0.20214373 -1993.9244 0 1423100 -1993.9244 -1993.9244 0.035025264 0.14384172 0.043648746 -0.082414669 -1993.9244 0 1423200 -1993.9244 -1993.9244 0.00037087445 -0.0011672222 0.0016697452 0.00061010036 -1993.9244 0 1423300 -1993.9244 -1993.9244 0.00088643308 0.00082358509 0.0024238508 -0.0005881366 -1993.9244 0 1423400 -1993.9244 -1993.9244 6.8427212e-07 4.0012857e-07 -2.864873e-07 1.9391751e-06 -1993.9244 0 1423500 -1993.9244 -1993.9244 1.364686e-06 8.1724952e-07 1.4810494e-06 1.7957591e-06 -1993.9244 0 1423600 -1993.9244 -1993.9244 -2.0123708e-07 -2.51494e-07 -2.2042623e-07 -1.3179102e-07 -1993.9244 0 1423638 -1993.9244 -1993.9244 -2.3088652e-08 -7.1856564e-08 -6.5708841e-08 6.8299448e-08 -1993.9244 0 Loop time of 1.96898 on 1 procs for 872 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.92425331 -1993.92438699 -1993.92438699 Force two-norm initial, final = 0.757331 9.18278e-11 Force max component initial, final = 0.708507 5.18059e-11 Final line search alpha, max atom move = 1 5.18059e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5218 | 1.5218 | 1.5218 | 0.0 | 77.29 Neigh | 0.12122 | 0.12122 | 0.12122 | 0.0 | 6.16 Comm | 0.12292 | 0.12292 | 0.12292 | 0.0 | 6.24 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.021051 | 0.021051 | 0.021051 | 0.0 | 1.07 Other | | 0.1817 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423638 -1994.1168 -1994.1168 -1389.6718 639.67888 -479.02208 -4329.6722 -1994.1168 0 1423700 -1994.1201 -1994.1201 -36.040757 82.297122 -4.7410515 -185.67834 -1994.1201 0 1423800 -1994.1202 -1994.1202 2.4917086 1.5171074 2.5339487 3.4240695 -1994.1202 0 1423900 -1994.1202 -1994.1202 -0.70014894 1.0104483 -2.7766645 -0.33423059 -1994.1202 0 1424000 -1994.1202 -1994.1202 0.0016280669 -0.014752116 -0.025836273 0.04547259 -1994.1202 0 1424100 -1994.1202 -1994.1202 0.1084059 0.064524314 0.1556691 0.10502428 -1994.1202 0 1424200 -1994.1202 -1994.1202 0.00095165899 0.0010100513 0.001541587 0.00030333867 -1994.1202 0 1424300 -1994.1202 -1994.1202 1.7242138e-06 6.1082339e-06 4.5840526e-06 -5.5196451e-06 -1994.1202 0 1424400 -1994.1202 -1994.1202 -2.6242705e-07 -1.6364301e-06 2.1288809e-06 -1.279732e-06 -1994.1202 0 1424426 -1994.1202 -1994.1202 -1.3227648e-06 -1.1463098e-06 -1.2919965e-06 -1.529988e-06 -1994.1202 0 Loop time of 1.77576 on 1 procs for 788 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 = -1994.11682756 -1994.12022068 -1994.12022068 Force two-norm initial, final = 3.32638 1.66977e-09 Force max component initial, final = 3.12154 1.10307e-09 Final line search alpha, max atom move = 1 1.10307e-09 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3984 | 1.3984 | 1.3984 | 0.0 | 78.75 Neigh | 0.10725 | 0.10725 | 0.10725 | 0.0 | 6.04 Comm | 0.066298 | 0.066298 | 0.066298 | 0.0 | 3.73 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.05 Other | | 0.2027 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 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 : 1424426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424426 -1994.4645 -1994.4645 -2596.6534 1017.6647 -847.08327 -7960.5417 -1994.4645 0 1424500 -1994.4757 -1994.4757 -619.35576 -118.6033 -758.34355 -981.12043 -1994.4757 0 1424600 -1994.4758 -1994.4758 -6.6343638 -7.0443911 4.0507302 -16.909431 -1994.4758 0 1424700 -1994.4758 -1994.4758 -10.625961 -19.746018 -16.026573 3.8947075 -1994.4758 0 1424800 -1994.4758 -1994.4758 -0.58050369 -0.57408221 -0.62073862 -0.54669024 -1994.4758 0 1424900 -1994.4758 -1994.4758 -0.12962839 -0.20590994 -0.087496562 -0.095478674 -1994.4758 0 1425000 -1994.4758 -1994.4758 -0.13268084 -0.29346703 -0.086937098 -0.017638392 -1994.4758 0 1425100 -1994.4758 -1994.4758 -0.056136665 0.014101685 0.079310706 -0.26182239 -1994.4758 0 1425200 -1994.4758 -1994.4758 -0.0076889713 3.5104025e-05 -0.010171466 -0.012930552 -1994.4758 0 1425300 -1994.4758 -1994.4758 -0.0013292873 -0.0012167946 -0.0015318445 -0.0012392229 -1994.4758 0 1425400 -1994.4758 -1994.4758 -1.2128312e-06 5.5898221e-07 -1.6523237e-06 -2.5451522e-06 -1994.4758 0 1425500 -1994.4758 -1994.4758 1.2247375e-07 1.2332563e-08 -1.7176341e-07 5.2685209e-07 -1994.4758 0 1425503 -1994.4758 -1994.4758 -2.3134217e-08 2.3727555e-08 4.7400133e-08 -1.4053034e-07 -1994.4758 0 Loop time of 3.30303 on 1 procs for 1077 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.4645476 -1994.47581472 -1994.47581472 Force two-norm initial, final = 6.08668 1.1769e-10 Force max component initial, final = 5.73878 1.01309e-10 Final line search alpha, max atom move = 1 1.01309e-10 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6645 | 2.6645 | 2.6645 | 0.0 | 80.67 Neigh | 0.24904 | 0.24904 | 0.24904 | 0.0 | 7.54 Comm | 0.08241 | 0.08241 | 0.08241 | 0.0 | 2.49 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.04 Other | | 0.3055 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 130 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425503 -1994.9678 -1994.9678 -3604.1876 1360.7156 -1177.443 -10995.836 -1994.9678 0 1425600 -1994.9905 -1994.9905 -3.8728223 69.534574 15.380673 -96.533714 -1994.9905 0 1425700 -1994.9907 -1994.9907 -17.77669 -8.4400474 -15.559079 -29.330944 -1994.9907 0 1425800 -1994.9907 -1994.9907 -0.9861896 -0.58294078 -7.2692754 4.8936473 -1994.9907 0 1425900 -1994.9907 -1994.9907 0.038094526 -0.088910955 0.16375371 0.039440821 -1994.9907 0 1426000 -1994.9907 -1994.9907 -0.02824941 -0.021987433 -0.022765825 -0.039994973 -1994.9907 0 1426100 -1994.9907 -1994.9907 -0.00056417054 -0.00079609687 -0.0012480465 0.00035163176 -1994.9907 0 1426200 -1994.9907 -1994.9907 -9.5391403e-06 9.959527e-05 -2.1216175e-05 -0.00010699652 -1994.9907 0 1426300 -1994.9907 -1994.9907 -2.1282734e-07 2.1993936e-06 -1.9883833e-06 -8.4949233e-07 -1994.9907 0 1426328 -1994.9907 -1994.9907 9.0179481e-09 2.8991336e-07 -1.162264e-06 8.9940446e-07 -1994.9907 0 Loop time of 1.98256 on 1 procs for 825 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 = -1994.96781847 -1994.99069702 -1994.99069702 Force two-norm initial, final = 8.42646 1.24579e-09 Force max component initial, final = 7.92569 8.37582e-10 Final line search alpha, max atom move = 1 8.37582e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4908 | 1.4908 | 1.4908 | 0.0 | 75.19 Neigh | 0.2362 | 0.2362 | 0.2362 | 0.0 | 11.91 Comm | 0.062793 | 0.062793 | 0.062793 | 0.0 | 3.17 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.05 Other | | 0.1915 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62517 ave 62517 max 62517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62517 Ave neighs/atom = 538.94 Neighbor list builds = 130 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 : 1426328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426328 -1995.6247 -1995.6247 -4661.5258 1588.2413 -1544.8352 -14027.984 -1995.6247 0 1426400 -1995.6622 -1995.6622 -6.992786 -33.784162 -86.095988 98.901792 -1995.6622 0 1426500 -1995.6628 -1995.6628 5.1452963 -31.156365 25.066958 21.525296 -1995.6628 0 1426600 -1995.6628 -1995.6628 4.4502606 8.2857326 -3.1429975 8.2080467 -1995.6628 0 1426700 -1995.6628 -1995.6628 -0.35141272 -0.4492253 -0.69320795 0.088195078 -1995.6628 0 1426800 -1995.6628 -1995.6628 -0.29664137 -0.34612733 -0.27089144 -0.27290533 -1995.6628 0 1426900 -1995.6628 -1995.6628 -0.11956617 -0.1463378 -0.081956708 -0.130404 -1995.6628 0 1427000 -1995.6628 -1995.6628 -0.0089720522 -0.01491416 -0.0031815032 -0.0088204932 -1995.6628 0 1427100 -1995.6628 -1995.6628 -0.00030625277 -0.00028994311 -0.00026036229 -0.00036845292 -1995.6628 0 1427153 -1995.6628 -1995.6628 5.2279387e-07 2.9833566e-06 4.42574e-07 -1.857549e-06 -1995.6628 0 Loop time of 1.9405 on 1 procs for 825 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 = -1995.62465747 -1995.6628062 -1995.6628062 Force two-norm initial, final = 10.7458 3.80089e-09 Force max component initial, final = 10.109 2.1492e-09 Final line search alpha, max atom move = 1 2.1492e-09 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4554 | 1.4554 | 1.4554 | 0.0 | 75.00 Neigh | 0.21502 | 0.21502 | 0.21502 | 0.0 | 11.08 Comm | 0.087074 | 0.087074 | 0.087074 | 0.0 | 4.49 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.05 Other | | 0.1818 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427153 -1996.4284 -1996.4284 -5437.7491 2072.378 -1777.3237 -16608.302 -1996.4284 0 1427200 -1996.4807 -1996.4807 136.75094 -1156.7672 1476.6864 90.333652 -1996.4807 0 1427300 -1996.4833 -1996.4833 -28.201855 -29.319918 -18.558388 -36.727258 -1996.4833 0 1427400 -1996.4833 -1996.4833 -6.0924938 -9.3531611 -4.2102183 -4.7141021 -1996.4833 0 1427500 -1996.4833 -1996.4833 -1.6722985 -0.50660976 -2.0830382 -2.4272474 -1996.4833 0 1427600 -1996.4833 -1996.4833 0.052650266 0.051850863 0.034225049 0.071874886 -1996.4833 0 1427700 -1996.4833 -1996.4833 -0.0014843269 -0.0012625211 -0.0025351557 -0.00065530386 -1996.4833 0 1427800 -1996.4833 -1996.4833 1.551984e-05 3.481105e-05 1.4770387e-05 -3.021917e-06 -1996.4833 0 1427897 -1996.4833 -1996.4833 -5.1561201e-07 1.009242e-06 -7.7991033e-08 -2.478087e-06 -1996.4833 0 Loop time of 1.90444 on 1 procs for 744 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 = -1996.4283931 -1996.48332988 -1996.48332988 Force two-norm initial, final = 12.7447 1.9723e-09 Force max component initial, final = 11.9651 1.78533e-09 Final line search alpha, max atom move = 1 1.78533e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.453 | 1.453 | 1.453 | 0.0 | 76.29 Neigh | 0.2045 | 0.2045 | 0.2045 | 0.0 | 10.74 Comm | 0.05854 | 0.05854 | 0.05854 | 0.0 | 3.07 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.06 Other | | 0.1872 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62557 ave 62557 max 62557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62557 Ave neighs/atom = 539.284 Neighbor list builds = 136 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427897 -1997.3586 -1997.3586 -6212.1546 2265.2868 -2123.2281 -18778.523 -1997.3586 0 1427900 -1997.3726 -1997.3726 819.65689 -17611.16 -1229.0935 21299.224 -1997.3726 0 1428000 -1997.4298 -1997.4298 25.204241 101.54859 -166.92212 140.98625 -1997.4298 0 1428100 -1997.43 -1997.43 -27.769438 78.893941 -44.418567 -117.78369 -1997.43 0 1428200 -1997.43 -1997.43 -2.6366843 -0.29067017 -4.9143044 -2.7050782 -1997.43 0 1428300 -1997.43 -1997.43 -0.72852447 0.96276431 -1.4335356 -1.7148021 -1997.43 0 1428383 -1997.43 -1997.43 -0.2322471 -0.74637853 -0.98562695 1.0352642 -1997.43 0 Loop time of 1.49171 on 1 procs for 486 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 = -1997.35857031 -1997.42996993 -1997.42996993 Force two-norm initial, final = 14.4145 0.00126916 Force max component initial, final = 13.5241 0.000745616 Final line search alpha, max atom move = 1 0.000745616 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94032 | 0.94032 | 0.94032 | 0.0 | 63.04 Neigh | 0.35464 | 0.35464 | 0.35464 | 0.0 | 23.77 Comm | 0.059407 | 0.059407 | 0.059407 | 0.0 | 3.98 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.04 Other | | 0.1366 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 189 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428383 -1998.3756 -1998.3756 -6795.9917 2299.3157 -2509.0655 -20178.225 -1998.3756 0 1428400 -1998.4458 -1998.4458 -1597.5799 -2025.9504 -1627.3429 -1139.4464 -1998.4458 0 1428500 -1998.4582 -1998.4582 80.085502 155.82574 17.219788 67.210981 -1998.4582 0 1428600 -1998.4583 -1998.4583 -85.054982 -5.5067389 -149.8706 -99.78761 -1998.4583 0 1428700 -1998.4583 -1998.4583 63.330549 32.229215 71.596952 86.16548 -1998.4583 0 1428800 -1998.4583 -1998.4583 1.7920415 1.1973331 -7.8834101 12.062201 -1998.4583 0 1428900 -1998.4583 -1998.4583 -0.20677045 -0.049061 -0.22415649 -0.34709386 -1998.4583 0 1428911 -1998.4583 -1998.4583 -0.24848519 -0.52244857 0.14724519 -0.37025221 -1998.4583 0 Loop time of 1.36222 on 1 procs for 528 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 = -1998.3755898 -1998.45833887 -1998.45833887 Force two-norm initial, final = 15.4897 0.000517112 Force max component initial, final = 14.5267 0.00037593 Final line search alpha, max atom move = 1 0.00037593 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88304 | 0.88304 | 0.88304 | 0.0 | 64.82 Neigh | 0.28653 | 0.28653 | 0.28653 | 0.0 | 21.03 Comm | 0.064847 | 0.064847 | 0.064847 | 0.0 | 4.76 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.05 Other | | 0.127 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 Neighbor list builds = 184 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 : 1428911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428911 -1999.404 -1999.404 -6603.9482 2425.2205 -2612.2171 -19624.848 -1999.404 0 1429000 -1999.4835 -1999.4835 156.84354 840.91869 -566.36206 195.974 -1999.4835 0 1429100 -1999.4846 -1999.4846 -8.6749484 -27.311491 -2.6090671 3.8957131 -1999.4846 0 1429200 -1999.4846 -1999.4846 -12.558283 -8.9028724 -21.719748 -7.0522278 -1999.4846 0 1429300 -1999.4846 -1999.4846 -2.8003662 -1.4550725 -2.0029477 -4.9430782 -1999.4846 0 1429400 -1999.4846 -1999.4846 -0.67066286 -1.4675812 0.44492551 -0.98933287 -1999.4846 0 1429500 -1999.4846 -1999.4846 0.25960772 0.18010419 0.64513665 -0.046417692 -1999.4846 0 1429600 -1999.4846 -1999.4846 -0.29855987 -0.25244147 -0.021760297 -0.62147785 -1999.4846 0 1429700 -1999.4846 -1999.4846 -0.0074779619 -0.018914606 -0.012956156 0.0094368768 -1999.4846 0 1429800 -1999.4846 -1999.4846 -1.457418e-05 3.5196052e-05 -4.8896421e-05 -3.0022171e-05 -1999.4846 0 1429900 -1999.4846 -1999.4846 -7.4854115e-08 -1.273237e-06 1.0107028e-06 3.7971869e-08 -1999.4846 0 1429981 -1999.4846 -1999.4846 1.2570096e-07 1.5322436e-07 1.131899e-07 1.1068861e-07 -1999.4846 0 Loop time of 3.04433 on 1 procs for 1070 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.40403335 -1999.48464079 -1999.48464079 Force two-norm initial, final = 15.1197 1.97874e-10 Force max component initial, final = 14.1228 1.10209e-10 Final line search alpha, max atom move = 1 1.10209e-10 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2276 | 2.2276 | 2.2276 | 0.0 | 73.17 Neigh | 0.403 | 0.403 | 0.403 | 0.0 | 13.24 Comm | 0.096797 | 0.096797 | 0.096797 | 0.0 | 3.18 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.001349 | 0.001349 | 0.001349 | 0.0 | 0.04 Other | | 0.3153 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 195 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429981 -2000.3165 -2000.3165 -5898.3426 2216.8715 -2664.0901 -17247.809 -2000.3165 0 1430000 -2000.3702 -2000.3702 -2463.982 -2492.9783 -924.74038 -3974.2274 -2000.3702 0 1430100 -2000.3778 -2000.3778 21.574343 -194.22507 183.59498 75.35312 -2000.3778 0 1430200 -2000.3779 -2000.3779 4.104586 -29.539829 15.736301 26.117286 -2000.3779 0 1430300 -2000.3779 -2000.3779 0.22305695 -2.1270223 6.1370707 -3.3408775 -2000.3779 0 1430400 -2000.3779 -2000.3779 -0.73735283 -2.4348866 1.3861466 -1.1633185 -2000.3779 0 1430500 -2000.3779 -2000.3779 -1.0611034 -0.5928685 -1.3652753 -1.2251664 -2000.3779 0 1430600 -2000.3779 -2000.3779 -0.035740946 -0.14335126 -0.29176354 0.32789196 -2000.3779 0 1430700 -2000.3779 -2000.3779 -0.011485929 0.296939 0.020192461 -0.35158925 -2000.3779 0 1430800 -2000.3779 -2000.3779 0.0037477607 0.0046100814 0.0029082883 0.0037249123 -2000.3779 0 1430900 -2000.3779 -2000.3779 6.0536811e-07 -1.0378548e-05 8.9068112e-07 1.1303971e-05 -2000.3779 0 1431000 -2000.3779 -2000.3779 3.217404e-08 4.1065397e-08 2.2841536e-08 3.2615187e-08 -2000.3779 0 1431004 -2000.3779 -2000.3779 8.2942675e-09 2.3958839e-08 1.292121e-08 -1.1997246e-08 -2000.3779 0 Loop time of 2.71165 on 1 procs for 1023 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 = -2000.31646434 -2000.37788242 -2000.37788242 Force two-norm initial, final = 13.3237 3.65635e-11 Force max component initial, final = 12.4075 1.7227e-11 Final line search alpha, max atom move = 1 1.7227e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1342 | 2.1342 | 2.1342 | 0.0 | 78.70 Neigh | 0.274 | 0.274 | 0.274 | 0.0 | 10.10 Comm | 0.077505 | 0.077505 | 0.077505 | 0.0 | 2.86 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.01 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.04 Other | | 0.2245 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 192 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431004 -2000.9415 -2000.9415 -3884.4088 2048.5246 -2311.8132 -11389.938 -2000.9415 0 1431100 -2000.9684 -2000.9684 -192.33834 153.18663 -516.31884 -213.88281 -2000.9684 0 1431200 -2000.9686 -2000.9686 5.5407575 -31.420993 -25.186767 73.230032 -2000.9686 0 1431300 -2000.9686 -2000.9686 -7.5504184 -34.527999 4.3926835 7.4840601 -2000.9686 0 1431400 -2000.9686 -2000.9686 0.7890119 1.3462097 0.5437842 0.47704179 -2000.9686 0 1431500 -2000.9686 -2000.9686 2.7310081e-05 0.16011084 -0.034415085 -0.12561383 -2000.9686 0 1431600 -2000.9686 -2000.9686 0.02387639 0.048266049 -0.022452737 0.045815858 -2000.9686 0 1431700 -2000.9686 -2000.9686 0.0038721023 0.038599378 0.006804663 -0.033787734 -2000.9686 0 1431800 -2000.9686 -2000.9686 -0.00030972479 -0.00055324569 -0.00016940326 -0.00020652541 -2000.9686 0 1431900 -2000.9686 -2000.9686 8.8696653e-07 1.7267161e-05 -1.6085953e-05 1.4796918e-06 -2000.9686 0 1431986 -2000.9686 -2000.9686 -1.0387556e-06 -1.0051534e-07 -1.0589986e-06 -1.9567528e-06 -2000.9686 0 Loop time of 3.24457 on 1 procs for 982 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.94147839 -2000.9686125 -2000.9686125 Force two-norm initial, final = 8.94153 1.61168e-09 Force max component initial, final = 8.19094 1.40725e-09 Final line search alpha, max atom move = 1 1.40725e-09 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5667 | 2.5667 | 2.5667 | 0.0 | 79.11 Neigh | 0.344 | 0.344 | 0.344 | 0.0 | 10.60 Comm | 0.079623 | 0.079623 | 0.079623 | 0.0 | 2.45 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.03 Other | | 0.2529 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 183 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431986 -2001.0978 -2001.0978 -781.97536 1731.448 -1505.9828 -2571.3913 -2001.0978 0 1432000 -2001.099 -2001.099 -4.8677137 -331.7739 231.06734 86.103414 -2001.099 0 1432100 -2001.0993 -2001.0993 10.446501 11.279106 -12.070831 32.131227 -2001.0993 0 1432200 -2001.0993 -2001.0993 -6.4434848 6.6945147 3.6158734 -29.640843 -2001.0993 0 1432300 -2001.0993 -2001.0993 0.56244692 -2.0218868 2.5300304 1.1791971 -2001.0993 0 1432400 -2001.0993 -2001.0993 -0.93936287 -0.61102577 -0.78275519 -1.4243076 -2001.0993 0 1432500 -2001.0993 -2001.0993 -0.0090050547 0.025665396 -0.012663897 -0.040016664 -2001.0993 0 1432600 -2001.0993 -2001.0993 0.00069699333 0.0016058362 0.0015336262 -0.0010484824 -2001.0993 0 1432700 -2001.0993 -2001.0993 5.0828041e-05 0.00023875294 -0.00017518853 8.8919714e-05 -2001.0993 0 1432800 -2001.0993 -2001.0993 -1.2686572e-07 -4.3057132e-08 -2.4874362e-07 -8.8796401e-08 -2001.0993 0 1432811 -2001.0993 -2001.0993 9.2189798e-08 7.9389328e-08 2.8554866e-08 1.686252e-07 -2001.0993 0 Loop time of 2.81718 on 1 procs for 825 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 = -2001.09780978 -2001.09929497 -2001.09929497 Force two-norm initial, final = 2.56481 1.36241e-10 Force max component initial, final = 1.84881 1.21243e-10 Final line search alpha, max atom move = 1 1.21243e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.209 | 2.209 | 2.209 | 0.0 | 78.41 Neigh | 0.17036 | 0.17036 | 0.17036 | 0.0 | 6.05 Comm | 0.14407 | 0.14407 | 0.14407 | 0.0 | 5.11 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.03 Other | | 0.2926 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 1432811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432811 -2000.6969 -2000.6969 2765.2312 1006.7153 -585.76649 7874.7448 -2000.6969 0 1432900 -2000.7086 -2000.7086 64.308377 200.52212 130.89935 -138.49634 -2000.7086 0 1433000 -2000.7087 -2000.7087 -14.047799 0.052735377 -24.14731 -18.048823 -2000.7087 0 1433100 -2000.7087 -2000.7087 7.9265672 17.667873 -9.747334 15.859162 -2000.7087 0 1433200 -2000.7087 -2000.7087 0.11890422 -0.37843646 0.83290958 -0.097760472 -2000.7087 0 1433300 -2000.7087 -2000.7087 0.068614455 -0.082001883 0.29307484 -0.0052295955 -2000.7087 0 1433400 -2000.7087 -2000.7087 -0.017603167 -0.36080089 0.18016313 0.12782826 -2000.7087 0 1433500 -2000.7087 -2000.7087 0.0010738445 0.010536327 -0.0031081977 -0.0042065954 -2000.7087 0 1433600 -2000.7087 -2000.7087 2.3087982e-05 0.00019644285 0.00030851181 -0.00043569072 -2000.7087 0 1433700 -2000.7087 -2000.7087 -2.1267452e-08 -3.1307471e-07 1.9070391e-07 5.8568439e-08 -2000.7087 0 1433793 -2000.7087 -2000.7087 8.2127706e-08 2.5757688e-07 -2.2641228e-08 1.1447465e-08 -2000.7087 0 Loop time of 3.09024 on 1 procs for 982 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.69690746 -2000.70871123 -2000.70871123 Force two-norm initial, final = 6.0487 1.95227e-10 Force max component initial, final = 5.66166 1.85216e-10 Final line search alpha, max atom move = 1 1.85216e-10 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4571 | 2.4571 | 2.4571 | 0.0 | 79.51 Neigh | 0.25167 | 0.25167 | 0.25167 | 0.0 | 8.14 Comm | 0.070894 | 0.070894 | 0.070894 | 0.0 | 2.29 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.03 Other | | 0.3093 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433793 -1999.8175 -1999.8175 6143.4395 294.24517 389.0538 17747.02 -1999.8175 0 1433800 -1999.856 -1999.856 2131.4938 1804.3013 1344.4594 3245.7205 -1999.856 0 1433900 -1999.8742 -1999.8742 143.45285 909.68464 -982.53253 503.20645 -1999.8742 0 1434000 -1999.8743 -1999.8743 30.184875 103.21287 -102.35168 89.693439 -1999.8743 0 1434100 -1999.8743 -1999.8743 1.0262387 0.18387599 -0.090997038 2.985837 -1999.8743 0 1434200 -1999.8743 -1999.8743 1.0565452 1.0120425 0.1290413 2.0285518 -1999.8743 0 1434247 -1999.8743 -1999.8743 -0.2868994 -0.65224003 0.043016527 -0.2514747 -1999.8743 0 Loop time of 1.49816 on 1 procs for 454 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 = -1999.81752854 -1999.87429198 -1999.87429198 Force two-norm initial, final = 13.5001 0.000756533 Force max component initial, final = 12.7612 0.000469178 Final line search alpha, max atom move = 1 0.000469178 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1283 | 1.1283 | 1.1283 | 0.0 | 75.31 Neigh | 0.21293 | 0.21293 | 0.21293 | 0.0 | 14.21 Comm | 0.034595 | 0.034595 | 0.034595 | 0.0 | 2.31 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.04 Other | | 0.1217 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 164 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 : 1434247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434247 -1998.659 -1998.659 8339.271 -778.74117 1078.6396 24717.915 -1998.659 0 1434300 -1998.7603 -1998.7603 -528.94719 198.75344 -1579.0837 -206.51127 -1998.7603 0 1434400 -1998.7634 -1998.7634 27.987462 87.848907 130.16967 -134.05619 -1998.7634 0 1434500 -1998.7634 -1998.7634 -24.253077 6.4031045 -66.031987 -13.130347 -1998.7634 0 1434600 -1998.7635 -1998.7635 0.45445653 0.85723505 0.84558204 -0.3394475 -1998.7635 0 1434700 -1998.7635 -1998.7635 0.17095523 0.82439785 -0.76891559 0.45738342 -1998.7635 0 1434751 -1998.7635 -1998.7635 -0.2560248 0.17342801 -0.6254929 -0.31600951 -1998.7635 0 Loop time of 1.46644 on 1 procs for 504 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 = -1998.65895347 -1998.76346069 -1998.76346069 Force two-norm initial, final = 18.8035 0.000606634 Force max component initial, final = 17.7788 0.000450053 Final line search alpha, max atom move = 1 0.000450053 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94956 | 0.94956 | 0.94956 | 0.0 | 64.75 Neigh | 0.31049 | 0.31049 | 0.31049 | 0.0 | 21.17 Comm | 0.08034 | 0.08034 | 0.08034 | 0.0 | 5.48 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.04 Other | | 0.1254 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 192 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434751 -1997.4158 -1997.4158 9422.9769 -1183.7687 1463.4492 27989.25 -1997.4158 0 1434800 -1997.5392 -1997.5392 -1.3154653 -367.90154 -286.76532 650.72047 -1997.5392 0 1434900 -1997.5444 -1997.5444 -763.63095 19.004694 -1278.1999 -1031.6977 -1997.5444 0 1435000 -1997.5456 -1997.5456 -95.685246 -105.34452 -118.13705 -63.574167 -1997.5456 0 1435100 -1997.5457 -1997.5457 -21.845879 -34.467467 -4.0780009 -26.99217 -1997.5457 0 1435200 -1997.5457 -1997.5457 3.3042868 5.0852321 3.3729628 1.4546654 -1997.5457 0 1435300 -1997.5457 -1997.5457 -0.91429898 0.35843655 -2.4114242 -0.6899093 -1997.5457 0 1435400 -1997.5457 -1997.5457 -0.63761422 0.68349206 1.6610535 -4.2573882 -1997.5457 0 1435500 -1997.5457 -1997.5457 -0.037181272 -0.014968829 -0.036741747 -0.059833241 -1997.5457 0 1435600 -1997.5457 -1997.5457 -0.0010879171 -0.0029852442 -0.0055321573 0.0052536503 -1997.5457 0 1435700 -1997.5457 -1997.5457 -8.7083125e-06 2.7660875e-06 4.5556511e-05 -7.4447536e-05 -1997.5457 0 1435800 -1997.5457 -1997.5457 -9.7521878e-08 6.3110333e-07 -7.1883579e-07 -2.0483318e-07 -1997.5457 0 1435831 -1997.5457 -1997.5457 -1.0238254e-06 -8.1600167e-07 -9.6009246e-07 -1.2953821e-06 -1997.5457 0 Loop time of 2.7395 on 1 procs for 1080 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 = -1997.41582369 -1997.54566229 -1997.54566229 Force two-norm initial, final = 21.2927 1.30917e-09 Force max component initial, final = 20.1398 9.32039e-10 Final line search alpha, max atom move = 1 9.32039e-10 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1239 | 2.1239 | 2.1239 | 0.0 | 77.53 Neigh | 0.29802 | 0.29802 | 0.29802 | 0.0 | 10.88 Comm | 0.099964 | 0.099964 | 0.099964 | 0.0 | 3.65 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.04 Other | | 0.2162 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 229 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435831 -1996.2173 -1996.2173 9300.6994 -1763.1477 1552.6399 28112.606 -1996.2173 0 1435900 -1996.3447 -1996.3447 134.15013 88.320173 94.092312 220.0379 -1996.3447 0 1436000 -1996.3463 -1996.3463 -39.080302 20.160752 -118.94893 -18.452733 -1996.3463 0 1436100 -1996.3463 -1996.3463 11.436581 49.412151 18.337096 -33.439504 -1996.3463 0 1436200 -1996.3463 -1996.3463 -2.6613249 -10.219579 -0.79079536 3.0264 -1996.3463 0 1436300 -1996.3463 -1996.3463 12.282513 18.127038 10.835711 7.8847915 -1996.3463 0 1436400 -1996.3463 -1996.3463 -0.20719914 0.036861323 0.024933841 -0.68339259 -1996.3463 0 1436500 -1996.3463 -1996.3463 -0.0064898899 -0.097952565 0.077829494 0.000653401 -1996.3463 0 1436503 -1996.3463 -1996.3463 0.048069734 0.25860541 0.043338415 -0.15773462 -1996.3463 0 Loop time of 1.69851 on 1 procs for 672 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 = -1996.21726224 -1996.34629267 -1996.34629267 Force two-norm initial, final = 21.3995 0.000231289 Force max component initial, final = 20.2379 0.000186275 Final line search alpha, max atom move = 1 0.000186275 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1607 | 1.1607 | 1.1607 | 0.0 | 68.34 Neigh | 0.34386 | 0.34386 | 0.34386 | 0.0 | 20.24 Comm | 0.06482 | 0.06482 | 0.06482 | 0.0 | 3.82 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.012266 | 0.012266 | 0.012266 | 0.0 | 0.72 Other | | 0.1167 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 238 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436503 -1996.8834 -1996.8834 -3816.8866 -828.26339 928.30287 -11550.699 -1996.8834 0 1436600 -1996.9093 -1996.9093 -140.24992 198.80806 -12.370919 -607.1869 -1996.9093 0 1436700 -1996.9094 -1996.9094 4.1559894 6.0105888 5.533852 0.92352745 -1996.9094 0 1436800 -1996.9094 -1996.9094 0.54783467 -0.091917547 3.1555279 -1.4201063 -1996.9094 0 1436900 -1996.9094 -1996.9094 -0.1594451 -1.4335673 0.49069873 0.46453327 -1996.9094 0 1437000 -1996.9094 -1996.9094 0.51715639 0.072816765 0.27581009 1.2028423 -1996.9094 0 1437100 -1996.9094 -1996.9094 0.340326 0.053996761 0.59552472 0.37145653 -1996.9094 0 1437200 -1996.9094 -1996.9094 0.28461834 0.59931364 0.37820236 -0.12366097 -1996.9094 0 1437208 -1996.9094 -1996.9094 0.018953273 0.079978043 0.04792833 -0.071046553 -1996.9094 0 Loop time of 1.87774 on 1 procs for 705 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.88343272 -1996.90939559 -1996.90939559 Force two-norm initial, final = 8.80517 0.000308495 Force max component initial, final = 8.3191 5.75899e-05 Final line search alpha, max atom move = 1 5.75899e-05 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4541 | 1.4541 | 1.4541 | 0.0 | 77.44 Neigh | 0.16642 | 0.16642 | 0.16642 | 0.0 | 8.86 Comm | 0.067437 | 0.067437 | 0.067437 | 0.0 | 3.59 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.04 Other | | 0.1889 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 142 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437208 -1995.7113 -1995.7113 8485.9774 -2223.4326 1906.0596 25775.305 -1995.7113 0 1437300 -1995.8193 -1995.8193 46.114569 -351.05178 222.34067 267.05482 -1995.8193 0 1437400 -1995.8197 -1995.8197 9.9555151 9.6744176 20.629424 -0.43729624 -1995.8197 0 1437500 -1995.8197 -1995.8197 -9.8410493 3.8497583 -23.560654 -9.8122523 -1995.8197 0 1437600 -1995.8197 -1995.8197 0.92530945 -0.2740688 1.4365518 1.6134453 -1995.8197 0 1437700 -1995.8197 -1995.8197 0.12474837 0.65199589 0.16741727 -0.44516805 -1995.8197 0 1437800 -1995.8197 -1995.8197 -0.065146306 -0.093520092 -0.065818802 -0.036100024 -1995.8197 0 1437843 -1995.8197 -1995.8197 0.0018537943 -0.00087909075 0.0031447913 0.0032956825 -1995.8197 0 Loop time of 2.34467 on 1 procs for 635 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 = -1995.71134485 -1995.81974605 -1995.81974605 Force two-norm initial, final = 19.6554 5.59978e-06 Force max component initial, final = 18.5599 2.37301e-06 Final line search alpha, max atom move = 1 2.37301e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7063 | 1.7063 | 1.7063 | 0.0 | 72.77 Neigh | 0.39047 | 0.39047 | 0.39047 | 0.0 | 16.65 Comm | 0.074133 | 0.074133 | 0.074133 | 0.0 | 3.16 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.03 Other | | 0.1729 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 190 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437843 -1994.7684 -1994.7684 7456.4773 -2222.1466 1639.7162 22951.862 -1994.7684 0 1437900 -1994.8533 -1994.8533 -269.56299 60.883662 -370.42254 -499.15008 -1994.8533 0 1438000 -1994.8547 -1994.8547 -51.629989 -194.02845 -95.32021 134.45869 -1994.8547 0 1438100 -1994.8548 -1994.8548 -7.2986248 10.603551 11.061206 -43.560631 -1994.8548 0 1438200 -1994.8548 -1994.8548 1.1322355 0.97582405 0.62431986 1.7965626 -1994.8548 0 1438300 -1994.8548 -1994.8548 0.4329679 -2.9027908 6.9013923 -2.6996978 -1994.8548 0 1438400 -1994.8548 -1994.8548 0.24814101 -0.072275313 0.4941463 0.32255204 -1994.8548 0 1438500 -1994.8548 -1994.8548 0.0012052199 -0.00010629671 -4.1477413e-05 0.0037634338 -1994.8548 0 1438600 -1994.8548 -1994.8548 -1.1001511e-05 -1.4637131e-05 -7.7227036e-06 -1.0644698e-05 -1994.8548 0 1438700 -1994.8548 -1994.8548 -3.6577172e-07 2.8538921e-07 6.115337e-07 -1.9942381e-06 -1994.8548 0 1438800 -1994.8548 -1994.8548 -2.9527231e-08 -3.4117773e-08 -7.2439556e-08 1.7975637e-08 -1994.8548 0 1438817 -1994.8548 -1994.8548 -1.8861174e-07 -1.4406829e-07 -2.2542394e-07 -1.9634298e-07 -1994.8548 0 Loop time of 3.45643 on 1 procs for 974 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 = -1994.76841859 -1994.8547759 -1994.8547759 Force two-norm initial, final = 17.5152 2.43749e-10 Force max component initial, final = 16.5341 1.62449e-10 Final line search alpha, max atom move = 1 1.62449e-10 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5651 | 2.5651 | 2.5651 | 0.0 | 74.21 Neigh | 0.39725 | 0.39725 | 0.39725 | 0.0 | 11.49 Comm | 0.14105 | 0.14105 | 0.14105 | 0.0 | 4.08 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.03 Other | | 0.3516 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 209 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438817 -1993.9739 -1993.9739 6422.5003 -1857.9953 1404.8569 19720.639 -1993.9739 0 1438900 -1994.0362 -1994.0362 -1252.5034 -1255.8424 -1535.6886 -965.97924 -1994.0362 0 1439000 -1994.0375 -1994.0375 -2.0139293 -25.194155 -14.272557 33.424925 -1994.0375 0 1439100 -1994.0375 -1994.0375 -3.6195114 -11.869263 0.25150315 0.75922577 -1994.0375 0 1439200 -1994.0375 -1994.0375 -5.8593194 -8.0952035 -3.0961188 -6.3866358 -1994.0375 0 1439300 -1994.0375 -1994.0375 -0.028277852 -0.01419214 -0.084522799 0.013881383 -1994.0375 0 1439400 -1994.0375 -1994.0375 -0.12496728 -0.084135331 -0.14893705 -0.14182947 -1994.0375 0 1439500 -1994.0375 -1994.0375 -0.0041548734 -0.0048472688 -0.0069856851 -0.00063166619 -1994.0375 0 1439600 -1994.0375 -1994.0375 0.00076630924 0.0011956161 0.00043188953 0.00067142208 -1994.0375 0 1439697 -1994.0375 -1994.0375 -4.8311273e-08 -1.0468479e-06 5.0327757e-07 3.9863651e-07 -1994.0375 0 Loop time of 2.5835 on 1 procs for 880 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 = -1993.97393882 -1994.03752112 -1994.03752112 Force two-norm initial, final = 15.0299 4.87061e-09 Force max component initial, final = 14.2121 1.07647e-09 Final line search alpha, max atom move = 1 1.07647e-09 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9128 | 1.9128 | 1.9128 | 0.0 | 74.04 Neigh | 0.31582 | 0.31582 | 0.31582 | 0.0 | 12.22 Comm | 0.11165 | 0.11165 | 0.11165 | 0.0 | 4.32 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.04 Other | | 0.242 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 186 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439697 -1993.3344 -1993.3344 5188.6126 -1637.0924 1109.9949 16092.935 -1993.3344 0 1439700 -1993.3421 -1993.3421 6520.8642 1997.4205 215.86817 17349.304 -1993.3421 0 1439800 -1993.3766 -1993.3766 83.73424 343.07034 -181.13484 89.267216 -1993.3766 0 1439900 -1993.3767 -1993.3767 21.882281 -45.84326 101.76051 9.7295911 -1993.3767 0 1440000 -1993.3767 -1993.3767 4.0725497 24.119652 0.97395162 -12.875955 -1993.3767 0 1440100 -1993.3767 -1993.3767 -3.1442219 0.43872352 -7.6030019 -2.2683872 -1993.3767 0 1440200 -1993.3767 -1993.3767 -0.61631898 -0.63209018 -0.56862699 -0.64823978 -1993.3767 0 1440300 -1993.3767 -1993.3767 -0.21074398 0.040038787 -0.20436659 -0.46790415 -1993.3767 0 1440400 -1993.3767 -1993.3767 0.017502672 0.030856281 -0.0015131901 0.023164926 -1993.3767 0 1440500 -1993.3767 -1993.3767 -2.0421831e-06 4.3671005e-06 3.7706126e-06 -1.4264262e-05 -1993.3767 0 1440600 -1993.3767 -1993.3767 -4.7286909e-08 -5.4453447e-08 -6.1485328e-08 -2.5921951e-08 -1993.3767 0 1440630 -1993.3767 -1993.3767 -6.5883425e-08 -7.2288201e-09 4.2408836e-08 -2.3283029e-07 -1993.3767 0 Loop time of 2.45085 on 1 procs for 933 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 = -1993.33438657 -1993.376721 -1993.376721 Force two-norm initial, final = 12.2599 1.99551e-10 Force max component initial, final = 11.6018 1.67853e-10 Final line search alpha, max atom move = 1 1.67853e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6781 | 1.6781 | 1.6781 | 0.0 | 68.47 Neigh | 0.40813 | 0.40813 | 0.40813 | 0.0 | 16.65 Comm | 0.14164 | 0.14164 | 0.14164 | 0.0 | 5.78 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.04 Other | | 0.2217 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 167 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440630 -1992.8489 -1992.8489 3873.8598 -1347.9069 809.93076 12159.555 -1992.8489 0 1440700 -1992.8731 -1992.8731 134.67555 -925.26638 -571.01136 1900.3044 -1992.8731 0 1440800 -1992.8736 -1992.8736 -79.715103 -1.0693951 -161.26922 -76.806688 -1992.8736 0 1440900 -1992.8736 -1992.8736 -8.5087978 -24.725407 -21.045085 20.244099 -1992.8736 0 1441000 -1992.8736 -1992.8736 4.8909579 6.0288902 6.8078971 1.8360863 -1992.8736 0 1441100 -1992.8736 -1992.8736 -0.55151685 -0.34830967 -0.72985704 -0.57638384 -1992.8736 0 1441200 -1992.8736 -1992.8736 -0.31916102 -0.41289199 -0.67581215 0.13122107 -1992.8736 0 1441300 -1992.8736 -1992.8736 -0.28865035 -0.22208612 0.2463898 -0.89025473 -1992.8736 0 1441400 -1992.8736 -1992.8736 0.44873244 -1.5931608 1.7106843 1.2286737 -1992.8736 0 1441500 -1992.8736 -1992.8736 0.026027386 0.089924506 -0.038103141 0.026260792 -1992.8736 0 1441600 -1992.8736 -1992.8736 0.00031999241 0.00019985588 0.00013745848 0.00062266287 -1992.8736 0 1441700 -1992.8736 -1992.8736 -0.00018658719 -5.2690702e-05 -0.0002286817 -0.00027838918 -1992.8736 0 1441800 -1992.8736 -1992.8736 -2.2401843e-06 -1.1999995e-06 -9.4473801e-07 -4.5758153e-06 -1992.8736 0 1441869 -1992.8736 -1992.8736 7.2756433e-09 2.4047873e-09 6.0860663e-09 1.3336076e-08 -1992.8736 0 Loop time of 3.28427 on 1 procs for 1239 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 = -1992.8488848 -1992.8735847 -1992.8735847 Force two-norm initial, final = 9.2717 3.7472e-11 Force max component initial, final = 8.76875 9.61715e-12 Final line search alpha, max atom move = 1 9.61715e-12 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5428 | 2.5428 | 2.5428 | 0.0 | 77.42 Neigh | 0.25202 | 0.25202 | 0.25202 | 0.0 | 7.67 Comm | 0.13473 | 0.13473 | 0.13473 | 0.0 | 4.10 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.01 Modify | 0.021406 | 0.021406 | 0.021406 | 0.0 | 0.65 Other | | 0.333 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 159 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441869 -1992.5145 -1992.5145 2602.6465 -1074.6578 554.05791 8328.5395 -1992.5145 0 1441900 -1992.5255 -1992.5255 244.12527 184.67459 451.50372 96.197488 -1992.5255 0 1442000 -1992.5263 -1992.5263 17.750849 32.634013 9.957149 10.661386 -1992.5263 0 1442100 -1992.5263 -1992.5263 -6.0984915 -10.181505 -1.1844896 -6.9294795 -1992.5263 0 1442200 -1992.5263 -1992.5263 2.827932 1.9248004 2.6107432 3.9482524 -1992.5263 0 1442300 -1992.5263 -1992.5263 -0.35912739 -0.85055227 0.029330796 -0.25616068 -1992.5263 0 1442400 -1992.5263 -1992.5263 -0.014503785 -0.015622714 -0.019083136 -0.0088055033 -1992.5263 0 1442500 -1992.5263 -1992.5263 -0.0041169665 -0.0041390324 -0.0039051605 -0.0043067067 -1992.5263 0 1442600 -1992.5263 -1992.5263 -0.00026805755 -0.0002038236 -0.00018245125 -0.0004178978 -1992.5263 0 1442700 -1992.5263 -1992.5263 3.4572161e-06 2.016861e-06 -5.2602661e-07 8.8808139e-06 -1992.5263 0 1442775 -1992.5263 -1992.5263 1.3236288e-08 5.6956939e-09 -2.6097937e-08 6.0111105e-08 -1992.5263 0 Loop time of 3.01326 on 1 procs for 906 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 = -1992.5144882 -1992.5262925 -1992.5262925 Force two-norm initial, final = 6.36263 1.39642e-10 Force max component initial, final = 6.00741 4.33582e-11 Final line search alpha, max atom move = 1 4.33582e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3733 | 2.3733 | 2.3733 | 0.0 | 78.76 Neigh | 0.28371 | 0.28371 | 0.28371 | 0.0 | 9.42 Comm | 0.090506 | 0.090506 | 0.090506 | 0.0 | 3.00 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.03 Other | | 0.2645 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 130 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442775 -1992.3295 -1992.3295 1563.9441 -381.24131 348.66529 4724.4083 -1992.3295 0 1442800 -1992.3329 -1992.3329 -292.04078 -753.68248 324.83176 -447.27161 -1992.3329 0 1442900 -1992.3333 -1992.3333 -2.459666 -7.3034808 -6.5242717 6.4487544 -1992.3333 0 1443000 -1992.3333 -1992.3333 7.7404688 6.428067 7.3329971 9.4603424 -1992.3333 0 1443100 -1992.3333 -1992.3333 -1.5222944 -5.2224894 -0.34000913 0.99561534 -1992.3333 0 1443200 -1992.3333 -1992.3333 0.0048337344 0.021792467 0.020071249 -0.027362513 -1992.3333 0 1443300 -1992.3333 -1992.3333 0.0057070924 0.011759919 0.0033674607 0.0019938977 -1992.3333 0 1443400 -1992.3333 -1992.3333 3.732409e-06 -4.0042809e-05 1.2279309e-05 3.8960727e-05 -1992.3333 0 1443500 -1992.3333 -1992.3333 1.4436453e-06 1.3874128e-06 1.3225466e-06 1.6209766e-06 -1992.3333 0 1443581 -1992.3333 -1992.3333 -1.3272559e-08 2.4478797e-08 -1.6783525e-08 -4.7512949e-08 -1992.3333 0 Loop time of 2.04562 on 1 procs for 806 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 = -1992.32951985 -1992.33327293 -1992.33327293 Force two-norm initial, final = 3.58803 5.66051e-11 Force max component initial, final = 3.40827 3.42768e-11 Final line search alpha, max atom move = 1 3.42768e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5928 | 1.5928 | 1.5928 | 0.0 | 77.86 Neigh | 0.15525 | 0.15525 | 0.15525 | 0.0 | 7.59 Comm | 0.074578 | 0.074578 | 0.074578 | 0.0 | 3.65 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.013056 | 0.013056 | 0.013056 | 0.0 | 0.64 Other | | 0.2097 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 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 : 1443581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443581 -1992.2918 -1992.2918 246.54195 -191.03481 45.223908 885.43674 -1992.2918 0 1443600 -1992.2919 -1992.2919 31.825949 175.60006 -92.581272 12.459059 -1992.2919 0 1443700 -1992.2919 -1992.2919 1.0817801 -1.031667 -1.1821762 5.4591836 -1992.2919 0 1443800 -1992.2919 -1992.2919 0.97035462 0.62886341 0.55007805 1.7321224 -1992.2919 0 1443900 -1992.2919 -1992.2919 -0.19765001 -0.31953823 0.040416359 -0.31382816 -1992.2919 0 1444000 -1992.2919 -1992.2919 -0.027682837 -0.079596705 0.037904929 -0.041356735 -1992.2919 0 1444100 -1992.2919 -1992.2919 -0.034732803 -0.043794115 -0.01991838 -0.040485915 -1992.2919 0 1444200 -1992.2919 -1992.2919 0.00019647104 0.00021865946 0.00022810609 0.00014264757 -1992.2919 0 1444300 -1992.2919 -1992.2919 2.5902031e-05 3.7547121e-05 1.6240869e-05 2.3918102e-05 -1992.2919 0 1444370 -1992.2919 -1992.2919 -1.495471e-08 1.0481315e-07 -2.4870705e-07 9.9029774e-08 -1992.2919 0 Loop time of 1.71031 on 1 procs for 789 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 = -1992.29177164 -1992.29193011 -1992.29193011 Force two-norm initial, final = 0.690881 2.97375e-10 Force max component initial, final = 0.63883 1.79441e-10 Final line search alpha, max atom move = 1 1.79441e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4209 | 1.4209 | 1.4209 | 0.0 | 83.08 Neigh | 0.068269 | 0.068269 | 0.068269 | 0.0 | 3.99 Comm | 0.073367 | 0.073367 | 0.073367 | 0.0 | 4.29 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.05 Other | | 0.1467 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 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 : 1444370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444370 -1992.4023 -1992.4023 -729.37171 438.26859 -121.22617 -2505.1576 -1992.4023 0 1444400 -1992.4033 -1992.4033 35.844863 452.20252 -349.00024 4.3323098 -1992.4033 0 1444500 -1992.4034 -1992.4034 11.711464 20.31918 13.572302 1.24291 -1992.4034 0 1444600 -1992.4034 -1992.4034 -0.60405412 -1.6077679 -0.68326624 0.47887173 -1992.4034 0 1444700 -1992.4034 -1992.4034 -1.3071429 -1.7628817 -1.6383321 -0.52021489 -1992.4034 0 1444800 -1992.4034 -1992.4034 -0.19424159 -0.043501071 -0.97572242 0.43649872 -1992.4034 0 1444900 -1992.4034 -1992.4034 -0.028748843 -0.15065207 0.045587364 0.018818178 -1992.4034 0 1445000 -1992.4034 -1992.4034 -0.036023209 -0.043909708 -0.061415136 -0.0027447818 -1992.4034 0 1445100 -1992.4034 -1992.4034 -0.0023410542 -0.03493978 0.035823051 -0.0079064335 -1992.4034 0 1445200 -1992.4034 -1992.4034 -7.9495105e-06 -1.2041701e-05 -4.2439979e-06 -7.5628322e-06 -1992.4034 0 1445300 -1992.4034 -1992.4034 -2.4723942e-08 -3.2509814e-09 -1.7193758e-07 1.0101673e-07 -1992.4034 0 1445400 -1992.4034 -1992.4034 1.2569409e-07 1.6887796e-07 1.2532071e-07 8.2883599e-08 -1992.4034 0 1445469 -1992.4034 -1992.4034 8.8348347e-08 -7.1329023e-09 1.0477926e-07 1.6739868e-07 -1992.4034 0 Loop time of 3.34507 on 1 procs for 1099 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.40227314 -1992.40341202 -1992.40341202 Force two-norm initial, final = 1.92534 1.43465e-10 Force max component initial, final = 1.80746 1.20778e-10 Final line search alpha, max atom move = 1 1.20778e-10 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.696 | 2.696 | 2.696 | 0.0 | 80.60 Neigh | 0.11488 | 0.11488 | 0.11488 | 0.0 | 3.43 Comm | 0.10083 | 0.10083 | 0.10083 | 0.0 | 3.01 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0012121 | 0.0012121 | 0.0012121 | 0.0 | 0.04 Other | | 0.4319 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 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 : 1445469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445469 -1992.6605 -1992.6605 -1898.0595 719.00431 -402.42558 -6010.7571 -1992.6605 0 1445500 -1992.6666 -1992.6666 -86.048818 -113.21735 -119.64073 -25.288371 -1992.6666 0 1445600 -1992.667 -1992.667 1.2084551 18.376124 -2.7857551 -11.965004 -1992.667 0 1445700 -1992.667 -1992.667 -2.2918299 -5.5839441 -1.2402589 -0.051286709 -1992.667 0 1445800 -1992.667 -1992.667 1.2172581 0.70687395 0.47301995 2.4718804 -1992.667 0 1445900 -1992.667 -1992.667 0.37732581 0.6696964 -0.16076909 0.62305012 -1992.667 0 1445957 -1992.667 -1992.667 -0.038506612 -0.026066757 -0.046461497 -0.042991582 -1992.667 0 Loop time of 1.31653 on 1 procs for 488 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 = -1992.66050029 -1992.667049 -1992.667049 Force two-norm initial, final = 4.58441 0.000104079 Force max component initial, final = 4.33654 3.35166e-05 Final line search alpha, max atom move = 1 3.35166e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90196 | 0.90196 | 0.90196 | 0.0 | 68.51 Neigh | 0.24509 | 0.24509 | 0.24509 | 0.0 | 18.62 Comm | 0.055712 | 0.055712 | 0.055712 | 0.0 | 4.23 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.04 Other | | 0.1131 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62466 ave 62466 max 62466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62466 Ave neighs/atom = 538.5 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445957 -1993.0685 -1993.0685 -2996.4095 999.84628 -629.41301 -9359.6618 -1993.0685 0 1446000 -1993.0839 -1993.0839 124.88432 89.349768 173.154 112.14919 -1993.0839 0 1446100 -1993.0847 -1993.0847 40.587655 12.105354 52.821825 56.835785 -1993.0847 0 1446200 -1993.0847 -1993.0847 -40.25243 -37.982891 -38.571099 -44.203299 -1993.0847 0 1446300 -1993.0847 -1993.0847 -0.087025523 -2.646001 2.2120014 0.17292303 -1993.0847 0 1446400 -1993.0847 -1993.0847 -0.15377055 0.77253876 -0.48702501 -0.74682539 -1993.0847 0 1446500 -1993.0847 -1993.0847 -1.1015739 -1.2550548 -1.0809676 -0.96869937 -1993.0847 0 1446600 -1993.0847 -1993.0847 -1.0233179 -0.79502251 -1.5549474 -0.71998371 -1993.0847 0 1446700 -1993.0847 -1993.0847 0.33006188 0.32173102 0.93503955 -0.26658492 -1993.0847 0 1446800 -1993.0847 -1993.0847 0.050615238 0.042178124 0.049528296 0.060139295 -1993.0847 0 1446900 -1993.0847 -1993.0847 -0.0011886316 -0.0040007067 -0.0046994112 0.005134223 -1993.0847 0 1447000 -1993.0847 -1993.0847 -0.0061007423 -0.0053465587 -0.0059523877 -0.0070032806 -1993.0847 0 1447100 -1993.0847 -1993.0847 -8.8318206e-08 -2.8280656e-08 -4.0930476e-08 -1.9574349e-07 -1993.0847 0 1447103 -1993.0847 -1993.0847 -8.5044759e-08 4.8031925e-08 -7.2992002e-08 -2.301742e-07 -1993.0847 0 Loop time of 2.97097 on 1 procs for 1146 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 = -1993.06850636 -1993.08471582 -1993.08471582 Force two-norm initial, final = 7.13096 2.27116e-10 Force max component initial, final = 6.75184 1.66043e-10 Final line search alpha, max atom move = 1 1.66043e-10 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.332 | 2.332 | 2.332 | 0.0 | 78.49 Neigh | 0.23069 | 0.23069 | 0.23069 | 0.0 | 7.76 Comm | 0.10756 | 0.10756 | 0.10756 | 0.0 | 3.62 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.01 Modify | 0.0013869 | 0.0013869 | 0.0013869 | 0.0 | 0.05 Other | | 0.2989 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62450 ave 62450 max 62450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62450 Ave neighs/atom = 538.362 Neighbor list builds = 140 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447103 -1993.6292 -1993.6292 -4112.215 1256.9146 -913.85545 -12679.704 -1993.6292 0 1447200 -1993.6588 -1993.6588 -514.29434 -315.91175 -356.02337 -870.9479 -1993.6588 0 1447300 -1993.6592 -1993.6592 -0.55888038 -5.3406024 -6.2866069 9.9505682 -1993.6592 0 1447400 -1993.6592 -1993.6592 -1.5678736 -1.0443841 -2.8765354 -0.78270142 -1993.6592 0 1447500 -1993.6592 -1993.6592 -0.77936041 2.5111663 -5.3092136 0.45996604 -1993.6592 0 1447578 -1993.6592 -1993.6592 0.0067994613 0.013620931 0.002915647 0.0038618063 -1993.6592 0 Loop time of 1.18104 on 1 procs for 475 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 = -1993.62915638 -1993.65923832 -1993.65923832 Force two-norm initial, final = 9.65298 1.38866e-05 Force max component initial, final = 9.1451 9.8211e-06 Final line search alpha, max atom move = 1 9.8211e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85298 | 0.85298 | 0.85298 | 0.0 | 72.22 Neigh | 0.18995 | 0.18995 | 0.18995 | 0.0 | 16.08 Comm | 0.052239 | 0.052239 | 0.052239 | 0.0 | 4.42 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.05 Other | | 0.0852 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 134 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447578 -1994.3441 -1994.3441 -5142.4377 1465.3624 -1120.6987 -15771.977 -1994.3441 0 1447600 -1994.3863 -1994.3863 -1214.5232 -2683.0664 -695.73672 -264.76658 -1994.3863 0 1447700 -1994.3915 -1994.3915 72.255289 121.72659 116.85726 -21.817985 -1994.3915 0 1447800 -1994.3917 -1994.3917 -21.509312 43.974502 -113.31851 4.8160731 -1994.3917 0 1447900 -1994.3917 -1994.3917 -1.2396889 0.45609932 0.96023235 -5.1353983 -1994.3917 0 1448000 -1994.3917 -1994.3917 -2.5461065 -4.0604641 -1.9938966 -1.5839587 -1994.3917 0 1448100 -1994.3917 -1994.3917 -0.36164255 -0.90815674 0.31157596 -0.48834688 -1994.3917 0 1448200 -1994.3917 -1994.3917 -0.47691595 -0.37346846 -0.18236228 -0.87491712 -1994.3917 0 1448300 -1994.3917 -1994.3917 0.119247 0.053081456 0.047855855 0.2568037 -1994.3917 0 1448400 -1994.3917 -1994.3917 0.032055028 -0.031701778 0.06956498 0.058301881 -1994.3917 0 1448500 -1994.3917 -1994.3917 0.0020930223 0.0035910284 -0.014944343 0.017632382 -1994.3917 0 1448600 -1994.3917 -1994.3917 0.00054442678 0.00051949006 0.00021640133 0.00089738895 -1994.3917 0 1448700 -1994.3917 -1994.3917 6.1993394e-06 1.2051386e-06 -8.8152497e-07 1.8274405e-05 -1994.3917 0 1448771 -1994.3917 -1994.3917 3.836945e-07 1.9651924e-07 6.4218391e-07 3.1238037e-07 -1994.3917 0 Loop time of 3.71305 on 1 procs for 1193 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.34408106 -1994.39166295 -1994.39166295 Force two-norm initial, final = 12.0031 5.41752e-10 Force max component initial, final = 11.3724 4.62912e-10 Final line search alpha, max atom move = 1 4.62912e-10 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8936 | 2.8936 | 2.8936 | 0.0 | 77.93 Neigh | 0.28462 | 0.28462 | 0.28462 | 0.0 | 7.67 Comm | 0.10918 | 0.10918 | 0.10918 | 0.0 | 2.94 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.01 Modify | 0.0013998 | 0.0013998 | 0.0013998 | 0.0 | 0.04 Other | | 0.4239 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62508 ave 62508 max 62508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62508 Ave neighs/atom = 538.862 Neighbor list builds = 138 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 : 1448771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448771 -1995.2112 -1995.2112 -5990.4964 1711.2715 -1279.5965 -18403.164 -1995.2112 0 1448800 -1995.2716 -1995.2716 -1581.3596 -2744.4611 -1894.8974 -104.7203 -1995.2716 0 1448900 -1995.2778 -1995.2778 -710.62025 -1122.2468 -521.65719 -487.95677 -1995.2778 0 1449000 -1995.278 -1995.278 -17.574312 -36.702994 -0.32532171 -15.694619 -1995.278 0 1449100 -1995.278 -1995.278 -2.8271497 -0.2503786 -0.2491525 -7.981918 -1995.278 0 1449200 -1995.278 -1995.278 -0.598689 2.0508694 -0.99086827 -2.8560681 -1995.278 0 1449300 -1995.278 -1995.278 -0.034770622 -0.028322817 -0.094416074 0.018427024 -1995.278 0 1449400 -1995.278 -1995.278 -0.027666588 -0.016608385 -0.055802349 -0.010589029 -1995.278 0 1449500 -1995.278 -1995.278 0.000177438 0.00039625454 -3.5336236e-05 0.0001713957 -1995.278 0 1449600 -1995.278 -1995.278 -9.0087374e-08 5.3165988e-08 -1.0962881e-07 -2.137993e-07 -1995.278 0 1449637 -1995.278 -1995.278 5.3094428e-08 1.4036207e-08 1.0302315e-08 1.3494476e-07 -1995.278 0 Loop time of 3.60092 on 1 procs for 866 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 = -1995.21123376 -1995.27804756 -1995.27804756 Force two-norm initial, final = 14.0201 1.45578e-10 Force max component initial, final = 13.2653 9.72722e-11 Final line search alpha, max atom move = 1 9.72722e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.535 | 2.535 | 2.535 | 0.0 | 70.40 Neigh | 0.51151 | 0.51151 | 0.51151 | 0.0 | 14.20 Comm | 0.19528 | 0.19528 | 0.19528 | 0.0 | 5.42 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.03 Other | | 0.3578 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 196 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449637 -1996.2161 -1996.2161 -6788.2505 1782.3018 -1453.7533 -20693.3 -1996.2161 0 1449700 -1996.2998 -1996.2998 -247.77949 -512.81111 -26.227779 -204.29957 -1996.2998 0 1449800 -1996.3025 -1996.3025 4.8791887 21.518624 20.457445 -27.338503 -1996.3025 0 1449900 -1996.3026 -1996.3026 -9.0141883 -3.4419721 -8.4341701 -15.166423 -1996.3026 0 1450000 -1996.3026 -1996.3026 0.10731931 0.26756765 0.90366322 -0.84927296 -1996.3026 0 1450100 -1996.3026 -1996.3026 0.085339105 0.097778108 0.11025092 0.047988287 -1996.3026 0 1450200 -1996.3026 -1996.3026 0.0026117972 0.0066969196 0.0054498332 -0.0043113614 -1996.3026 0 1450300 -1996.3026 -1996.3026 0.0017773244 0.0033503613 -0.0073194451 0.0093010571 -1996.3026 0 1450400 -1996.3026 -1996.3026 -3.9113448e-06 -1.9086823e-05 9.6541764e-06 -2.3013883e-06 -1996.3026 0 1450458 -1996.3026 -1996.3026 3.1856112e-09 1.343734e-08 -1.7771501e-08 1.3890995e-08 -1996.3026 0 Loop time of 3.11804 on 1 procs for 821 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.21612238 -1996.30256334 -1996.30256334 Force two-norm initial, final = 15.7657 4.28788e-11 Force max component initial, final = 14.9105 1.28004e-11 Final line search alpha, max atom move = 1 1.28004e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.364 | 2.364 | 2.364 | 0.0 | 75.82 Neigh | 0.30745 | 0.30745 | 0.30745 | 0.0 | 9.86 Comm | 0.1022 | 0.1022 | 0.1022 | 0.0 | 3.28 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.03 Other | | 0.3431 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 148 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 : 1450458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450458 -1997.3306 -1997.3306 -7350.6421 1722.3879 -1626.3568 -22147.957 -1997.3306 0 1450500 -1997.4276 -1997.4276 520.43284 1965.6956 1180.3515 -1584.7485 -1997.4276 0 1450600 -1997.432 -1997.432 -61.792428 -487.38516 -15.968044 317.97592 -1997.432 0 1450700 -1997.4321 -1997.4321 64.814085 66.986714 12.315202 115.14034 -1997.4321 0 1450800 -1997.4321 -1997.4321 -29.216388 46.295615 -30.236757 -103.70802 -1997.4321 0 1450900 -1997.4321 -1997.4321 9.401624 15.15192 6.9302216 6.1227309 -1997.4321 0 1451000 -1997.4321 -1997.4321 -0.19346188 -0.55759513 -0.21877858 0.19598805 -1997.4321 0 1451081 -1997.4321 -1997.4321 0.067055985 -0.31058942 -0.15766207 0.66941944 -1997.4321 0 Loop time of 2.81266 on 1 procs for 623 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 = -1997.33058958 -1997.43211598 -1997.43211598 Force two-norm initial, final = 16.8826 0.000580741 Force max component initial, final = 15.9518 0.000482163 Final line search alpha, max atom move = 1 0.000482163 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8624 | 1.8624 | 1.8624 | 0.0 | 66.21 Neigh | 0.55183 | 0.55183 | 0.55183 | 0.0 | 19.62 Comm | 0.11092 | 0.11092 | 0.11092 | 0.0 | 3.94 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.03 Other | | 0.2865 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 231 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451081 -1998.493 -1998.493 -7403.3257 1592.056 -1498.9062 -22303.127 -1998.493 0 1451100 -1998.5826 -1998.5826 1163.1846 1423.0186 82.316736 1984.2186 -1998.5826 0 1451200 -1998.5971 -1998.5971 -708.24879 -1185.0558 -799.07653 -140.61406 -1998.5971 0 1451300 -1998.5981 -1998.5981 12.528382 10.444041 21.884132 5.2569729 -1998.5981 0 1451400 -1998.5982 -1998.5982 -4.8798726 -9.8082698 -1.3674347 -3.4639135 -1998.5982 0 1451500 -1998.5982 -1998.5982 0.26278278 -1.4405206 6.5126697 -4.2838007 -1998.5982 0 1451600 -1998.5982 -1998.5982 1.1999346 0.21533252 2.9582982 0.42617305 -1998.5982 0 1451700 -1998.5982 -1998.5982 0.31239057 -0.050377739 -0.20219504 1.1897445 -1998.5982 0 1451800 -1998.5982 -1998.5982 -0.015972284 -0.0068982549 -0.016692998 -0.024325601 -1998.5982 0 1451900 -1998.5982 -1998.5982 -8.6596082e-07 2.4682109e-05 2.2066102e-05 -4.9346094e-05 -1998.5982 0 1452000 -1998.5982 -1998.5982 -1.0537473e-06 -3.1825838e-07 -2.4173642e-06 -4.2561921e-07 -1998.5982 0 1452056 -1998.5982 -1998.5982 -4.8228354e-08 6.9605352e-08 -8.0049796e-08 -1.3424062e-07 -1998.5982 0 Loop time of 3.21132 on 1 procs for 975 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 = -1998.49296463 -1998.59815971 -1998.59815971 Force two-norm initial, final = 17.0034 1.49677e-10 Force max component initial, final = 16.0564 9.66483e-11 Final line search alpha, max atom move = 1 9.66483e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3321 | 2.3321 | 2.3321 | 0.0 | 72.62 Neigh | 0.33628 | 0.33628 | 0.33628 | 0.0 | 10.47 Comm | 0.13277 | 0.13277 | 0.13277 | 0.0 | 4.13 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.01 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.04 Other | | 0.4087 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 188 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452056 -1999.5962 -1999.5962 -6898.9845 1247.1714 -1400.2637 -20543.861 -1999.5962 0 1452100 -1999.6806 -1999.6806 -400.28227 -189.83273 -895.48525 -115.52884 -1999.6806 0 1452200 -1999.6859 -1999.6859 -286.50343 -404.80122 -177.88427 -276.8248 -1999.6859 0 1452300 -1999.6861 -1999.6861 -24.216255 0.060138812 -30.755004 -41.953898 -1999.6861 0 1452400 -1999.6861 -1999.6861 -0.65619364 -2.2780413 3.1440401 -2.8345797 -1999.6861 0 1452500 -1999.6861 -1999.6861 1.0832866 1.8283021 -0.50954289 1.9311006 -1999.6861 0 1452600 -1999.6861 -1999.6861 0.21690714 0.13171763 0.32929833 0.18970548 -1999.6861 0 1452700 -1999.6861 -1999.6861 0.0065234615 0.096175112 -0.050546228 -0.0260585 -1999.6861 0 1452800 -1999.6861 -1999.6861 0.11678134 0.29888066 0.30834393 -0.25688058 -1999.6861 0 1452855 -1999.6861 -1999.6861 0.0012231401 -0.011492406 0.0027249122 0.012436914 -1999.6861 0 Loop time of 2.60688 on 1 procs for 799 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 = -1999.5962217 -1999.68607261 -1999.68607261 Force two-norm initial, final = 15.6653 1.96291e-05 Force max component initial, final = 14.7834 8.95029e-06 Final line search alpha, max atom move = 1 8.95029e-06 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9643 | 1.9643 | 1.9643 | 0.0 | 75.35 Neigh | 0.26438 | 0.26438 | 0.26438 | 0.0 | 10.14 Comm | 0.11772 | 0.11772 | 0.11772 | 0.0 | 4.52 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.04 Other | | 0.2593 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 140 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452855 -2000.4796 -2000.4796 -5552.5898 562.57689 -1015.8865 -16204.46 -2000.4796 0 1452900 -2000.5314 -2000.5314 1199.0964 2039.2315 1235.1209 322.93695 -2000.5314 0 1453000 -2000.5343 -2000.5343 80.995974 248.2374 -99.847556 94.598075 -2000.5343 0 1453100 -2000.5343 -2000.5343 2.8654933 4.3432841 2.5854163 1.6677796 -2000.5343 0 1453200 -2000.5343 -2000.5343 5.9971928 14.720438 -1.5241013 4.7952418 -2000.5343 0 1453300 -2000.5343 -2000.5343 2.206791 2.9195934 -0.72639218 4.4271718 -2000.5343 0 1453400 -2000.5343 -2000.5343 -1.2488942 -1.1120042 -1.8051019 -0.82957661 -2000.5343 0 1453500 -2000.5343 -2000.5343 0.0014155943 -0.0084883266 0.008639129 0.0040959806 -2000.5343 0 1453600 -2000.5343 -2000.5343 0.00085074401 0.001111906 0.00062540454 0.00081492146 -2000.5343 0 1453700 -2000.5343 -2000.5343 4.0934293e-07 1.326255e-06 5.13424e-07 -6.1165024e-07 -2000.5343 0 1453800 -2000.5343 -2000.5343 4.6665564e-08 -3.8779081e-07 3.3148294e-07 1.9630456e-07 -2000.5343 0 1453830 -2000.5343 -2000.5343 2.5376106e-08 -1.2784689e-09 3.7310356e-08 4.0096429e-08 -2000.5343 0 Loop time of 2.43596 on 1 procs for 975 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 = -2000.47958062 -2000.53433009 -2000.53433009 Force two-norm initial, final = 12.3351 5.95424e-11 Force max component initial, final = 11.6562 2.88441e-11 Final line search alpha, max atom move = 1 2.88441e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7904 | 1.7904 | 1.7904 | 0.0 | 73.50 Neigh | 0.28605 | 0.28605 | 0.28605 | 0.0 | 11.74 Comm | 0.093125 | 0.093125 | 0.093125 | 0.0 | 3.82 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.01 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.05 Other | | 0.2649 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 198 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453830 -2000.9551 -2000.9551 -2899.2527 -28.706854 -258.81925 -8410.2321 -2000.9551 0 1453900 -2000.9694 -2000.9694 -96.726707 -218.26136 -92.691818 20.773058 -2000.9694 0 1454000 -2000.9697 -2000.9697 -11.08786 -10.013346 -28.699407 5.4491726 -2000.9697 0 1454100 -2000.9697 -2000.9697 15.379586 31.651793 2.4627214 12.024243 -2000.9697 0 1454200 -2000.9697 -2000.9697 -1.4030636 -0.16894953 -1.5507949 -2.4894462 -2000.9697 0 1454300 -2000.9697 -2000.9697 -0.50810468 -0.45267671 -0.070415614 -1.0012217 -2000.9697 0 1454400 -2000.9697 -2000.9697 0.045955386 0.08340907 -0.0023338769 0.056790964 -2000.9697 0 1454500 -2000.9697 -2000.9697 -0.00034806573 -0.00051218598 -0.0011725427 0.00064053147 -2000.9697 0 1454600 -2000.9697 -2000.9697 -1.1187065e-07 -1.3553613e-06 1.5002347e-06 -4.8048535e-07 -2000.9697 0 Loop time of 2.52026 on 1 procs for 770 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 = -2000.95514411 -2000.96968735 -2000.96968735 Force two-norm initial, final = 6.39946 7.34496e-09 Force max component initial, final = 6.04783 2.04257e-09 Final line search alpha, max atom move = 1 2.04257e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8862 | 1.8862 | 1.8862 | 0.0 | 74.84 Neigh | 0.28259 | 0.28259 | 0.28259 | 0.0 | 11.21 Comm | 0.069423 | 0.069423 | 0.069423 | 0.0 | 2.75 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.016968 | 0.016968 | 0.016968 | 0.0 | 0.67 Other | | 0.2649 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 148 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454600 -2000.8902 -2000.8902 561.13647 -665.13115 727.03354 1621.507 -2000.8902 0 1454700 -2000.8908 -2000.8908 6.7853506 7.5175381 7.7529398 5.085574 -2000.8908 0 1454800 -2000.8908 -2000.8908 -0.78822795 1.8562507 -4.9927554 0.77182081 -2000.8908 0 1454900 -2000.8908 -2000.8908 1.6671596 4.0264617 -0.71219808 1.6872151 -2000.8908 0 1455000 -2000.8908 -2000.8908 -0.02332618 0.029673574 -0.061929078 -0.037723038 -2000.8908 0 1455091 -2000.8908 -2000.8908 -0.0013579458 0.0019274315 -0.013858633 0.0078573636 -2000.8908 0 Loop time of 1.38253 on 1 procs for 491 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 = -2000.89024043 -2000.89076095 -2000.89076095 Force two-norm initial, final = 1.42024 1.64034e-05 Force max component initial, final = 1.16586 9.96433e-06 Final line search alpha, max atom move = 1 9.96433e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0153 | 1.0153 | 1.0153 | 0.0 | 73.44 Neigh | 0.17889 | 0.17889 | 0.17889 | 0.0 | 12.94 Comm | 0.050923 | 0.050923 | 0.050923 | 0.0 | 3.68 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.04 Other | | 0.1368 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 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 : 1455091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455091 -2000.3036 -2000.3036 3860.2353 -1632.7683 1631.4669 11582.007 -2000.3036 0 1455100 -2000.3232 -2000.3232 -2004.1068 4360.9612 -3142.8401 -7230.4414 -2000.3232 0 1455200 -2000.3288 -2000.3288 -284.40499 -848.83913 491.79319 -496.16903 -2000.3288 0 1455300 -2000.329 -2000.329 1.5377502 13.917413 -26.932991 17.628828 -2000.329 0 1455400 -2000.329 -2000.329 -3.7926688 -2.0973322 -1.3215191 -7.959155 -2000.329 0 1455500 -2000.329 -2000.329 -0.85222434 -1.9392622 0.11933177 -0.73674257 -2000.329 0 1455600 -2000.329 -2000.329 -1.3276797 -1.3557261 -1.8102836 -0.81702925 -2000.329 0 1455700 -2000.329 -2000.329 -0.13592222 -0.24322402 -0.082527656 -0.082014995 -2000.329 0 1455800 -2000.329 -2000.329 -0.021509536 -0.099714628 0.047329383 -0.012143364 -2000.329 0 1455900 -2000.329 -2000.329 0.00079469822 -0.013733639 0.0074396898 0.0086780439 -2000.329 0 1456000 -2000.329 -2000.329 -1.2720614e-07 -2.1968315e-06 7.711684e-06 -5.8964709e-06 -2000.329 0 1456100 -2000.329 -2000.329 -4.8061926e-07 -1.0214739e-06 -1.227221e-06 8.0683722e-07 -2000.329 0 1456133 -2000.329 -2000.329 1.5627677e-06 5.927535e-07 3.9832937e-06 1.122558e-07 -2000.329 0 Loop time of 3.21008 on 1 procs for 1042 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 = -2000.30359377 -2000.32902644 -2000.32902644 Force two-norm initial, final = 8.97269 2.90811e-09 Force max component initial, final = 8.32766 2.86442e-09 Final line search alpha, max atom move = 1 2.86442e-09 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3796 | 2.3796 | 2.3796 | 0.0 | 74.13 Neigh | 0.39665 | 0.39665 | 0.39665 | 0.0 | 12.36 Comm | 0.14444 | 0.14444 | 0.14444 | 0.0 | 4.50 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 Modify | 0.0013084 | 0.0013084 | 0.0013084 | 0.0 | 0.04 Other | | 0.2877 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 175 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 : 1456133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456133 -1999.3629 -1999.3629 6639.448 -2033.1574 2309.1799 19642.321 -1999.3629 0 1456200 -1999.4287 -1999.4287 -1350.1719 -361.95958 -1539.0282 -2149.5278 -1999.4287 0 1456300 -1999.4306 -1999.4306 10.530592 29.258288 36.34078 -34.007291 -1999.4306 0 1456400 -1999.4306 -1999.4306 -46.241473 -48.994207 -3.1965244 -86.533688 -1999.4306 0 1456500 -1999.4306 -1999.4306 -2.5830977 0.23163542 -4.5502056 -3.4307228 -1999.4306 0 1456600 -1999.4306 -1999.4306 1.7080469 3.2013467 0.88899442 1.0337998 -1999.4306 0 1456631 -1999.4306 -1999.4306 -0.027593254 -0.031712052 0.12631174 -0.17737945 -1999.4306 0 Loop time of 1.22343 on 1 procs for 498 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 = -1999.36293008 -1999.43064087 -1999.43064087 Force two-norm initial, final = 15.0846 0.000210204 Force max component initial, final = 14.1258 0.000127553 Final line search alpha, max atom move = 1 0.000127553 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88039 | 0.88039 | 0.88039 | 0.0 | 71.96 Neigh | 0.19635 | 0.19635 | 0.19635 | 0.0 | 16.05 Comm | 0.041783 | 0.041783 | 0.041783 | 0.0 | 3.42 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.016213 | 0.016213 | 0.016213 | 0.0 | 1.33 Other | | 0.08858 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 178 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456631 -1998.2715 -1998.2715 8077.1398 -2246.4282 2647.7215 23830.126 -1998.2715 0 1456700 -1998.3672 -1998.3672 385.37113 282.79076 485.0678 388.25483 -1998.3672 0 1456800 -1998.3683 -1998.3683 4.7842215 14.673231 28.491858 -28.812424 -1998.3683 0 1456900 -1998.3683 -1998.3683 -1.2184604 -1.8844447 0.70612622 -2.4770626 -1998.3683 0 1457000 -1998.3683 -1998.3683 2.5855119 7.770942 2.5503565 -2.5647628 -1998.3683 0 1457100 -1998.3683 -1998.3683 3.2309929 2.0004361 2.5050192 5.1875234 -1998.3683 0 1457200 -1998.3683 -1998.3683 -0.33655498 -0.59735155 -0.28437227 -0.12794111 -1998.3683 0 1457300 -1998.3683 -1998.3683 -0.036513687 -0.24399116 -0.19331123 0.32776134 -1998.3683 0 1457400 -1998.3683 -1998.3683 -0.01331548 0.11441047 -0.055406313 -0.098950597 -1998.3683 0 1457500 -1998.3683 -1998.3683 -0.00055087515 -0.007496994 0.0027029674 0.0031414011 -1998.3683 0 1457547 -1998.3683 -1998.3683 8.8614322e-05 -0.00024851956 0.00015764353 0.000356719 -1998.3683 0 Loop time of 2.50656 on 1 procs for 916 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 = -1998.2714951 -1998.36833463 -1998.36833463 Force two-norm initial, final = 18.2714 4.04786e-07 Force max component initial, final = 17.1429 2.566e-07 Final line search alpha, max atom move = 1 2.566e-07 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7971 | 1.7971 | 1.7971 | 0.0 | 71.70 Neigh | 0.38701 | 0.38701 | 0.38701 | 0.0 | 15.44 Comm | 0.088375 | 0.088375 | 0.088375 | 0.0 | 3.53 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.04 Other | | 0.2328 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 207 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457547 -1997.18 -1997.18 8166.1546 -2723.875 2549.8391 24672.5 -1997.18 0 1457600 -1997.2792 -1997.2792 259.26857 -236.77871 -169.4282 1184.0126 -1997.2792 0 1457700 -1997.2827 -1997.2827 -107.29383 -210.61032 -105.87694 -5.3942403 -1997.2827 0 1457800 -1997.2828 -1997.2828 -9.2103021 -28.383888 11.840012 -11.08703 -1997.2828 0 1457900 -1997.2828 -1997.2828 1.3364389 -2.3106116 18.187579 -11.867651 -1997.2828 0 1457944 -1997.2828 -1997.2828 0.47219188 -1.6938714 0.89133456 2.2191125 -1997.2828 0 Loop time of 1.67252 on 1 procs for 397 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 = -1997.18001104 -1997.28277073 -1997.28277073 Force two-norm initial, final = 18.9312 0.00243691 Force max component initial, final = 17.7558 0.00159692 Final line search alpha, max atom move = 1 0.00159692 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0875 | 1.0875 | 1.0875 | 0.0 | 65.02 Neigh | 0.36915 | 0.36915 | 0.36915 | 0.0 | 22.07 Comm | 0.083761 | 0.083761 | 0.083761 | 0.0 | 5.01 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.03 Other | | 0.1315 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 183 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457944 -1996.1748 -1996.1748 7903.5741 -2444.7706 2338.4943 23816.999 -1996.1748 0 1458000 -1996.2649 -1996.2649 -1113.5285 -731.93976 -866.95322 -1741.6924 -1996.2649 0 1458100 -1996.2674 -1996.2674 -32.907099 -56.437778 62.279876 -104.5634 -1996.2674 0 1458200 -1996.2674 -1996.2674 -20.773548 -54.790916 41.284879 -48.814607 -1996.2674 0 1458300 -1996.2674 -1996.2674 3.6204221 3.475669 4.3970876 2.9885097 -1996.2674 0 1458400 -1996.2674 -1996.2674 -4.1826168 -14.347747 1.2451831 0.55471314 -1996.2674 0 1458500 -1996.2674 -1996.2674 0.055356609 0.11202236 -0.082471067 0.13651853 -1996.2674 0 1458600 -1996.2674 -1996.2674 0.00073848773 0.021594086 -0.020381917 0.0010032949 -1996.2674 0 1458700 -1996.2674 -1996.2674 5.1045731e-05 9.5914369e-05 9.9360991e-06 4.7286724e-05 -1996.2674 0 1458790 -1996.2674 -1996.2674 -2.3045574e-08 -7.669734e-08 1.1406274e-08 -3.845657e-09 -1996.2674 0 Loop time of 2.44556 on 1 procs for 846 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.17476101 -1996.26742688 -1996.26742688 Force two-norm initial, final = 18.2164 7.34689e-11 Force max component initial, final = 17.1472 5.52464e-11 Final line search alpha, max atom move = 1 5.52464e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6451 | 1.6451 | 1.6451 | 0.0 | 67.27 Neigh | 0.51903 | 0.51903 | 0.51903 | 0.0 | 21.22 Comm | 0.10786 | 0.10786 | 0.10786 | 0.0 | 4.41 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.04 Other | | 0.1724 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 225 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458790 -1995.3 -1995.3 6903.6082 -2306.9051 2019.5959 20998.134 -1995.3 0 1458800 -1995.3585 -1995.3585 2930.0852 6723.6424 431.70111 1634.9122 -1995.3585 0 1458900 -1995.3726 -1995.3726 61.295112 -179.09734 362.74581 0.23686701 -1995.3726 0 1459000 -1995.3729 -1995.3729 -19.46131 -2.2358697 0.15478514 -56.302845 -1995.3729 0 1459100 -1995.3729 -1995.3729 3.4147782 6.548384 -0.65360013 4.3495507 -1995.3729 0 1459200 -1995.3729 -1995.3729 3.6104002 5.604426 7.8644924 -2.6377178 -1995.3729 0 1459300 -1995.3729 -1995.3729 0.61163329 0.85894672 0.27536246 0.70059071 -1995.3729 0 1459400 -1995.3729 -1995.3729 -0.48562997 -0.68329922 -0.076733156 -0.69685753 -1995.3729 0 1459500 -1995.3729 -1995.3729 0.18779749 0.40763244 0.33191017 -0.17615015 -1995.3729 0 1459600 -1995.3729 -1995.3729 -0.0092619437 -0.077401264 -0.012242962 0.061858395 -1995.3729 0 1459700 -1995.3729 -1995.3729 -0.0019681708 -0.004903255 -0.0026229827 0.0016217254 -1995.3729 0 1459800 -1995.3729 -1995.3729 -7.4572255e-05 -0.00012744601 -7.6363857e-05 -1.9906893e-05 -1995.3729 0 1459900 -1995.3729 -1995.3729 6.5765364e-05 0.00013469467 3.5000974e-05 2.7600452e-05 -1995.3729 0 1459904 -1995.3729 -1995.3729 6.6746183e-06 8.000073e-06 1.134289e-05 6.8089195e-07 -1995.3729 0 Loop time of 2.63499 on 1 procs for 1114 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 = -1995.30000309 -1995.37292532 -1995.37292532 Force two-norm initial, final = 16.072 1.23015e-08 Force max component initial, final = 15.1239 8.17234e-09 Final line search alpha, max atom move = 1 8.17234e-09 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0204 | 2.0204 | 2.0204 | 0.0 | 76.68 Neigh | 0.25222 | 0.25222 | 0.25222 | 0.0 | 9.57 Comm | 0.098943 | 0.098943 | 0.098943 | 0.0 | 3.75 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.01 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.04 Other | | 0.2619 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 163 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459904 -1994.5722 -1994.5722 5799.8304 -1957.7307 1646.0322 17711.19 -1994.5722 0 1460000 -1994.6233 -1994.6233 -1733.3877 -875.078 -2215.8471 -2109.2378 -1994.6233 0 1460100 -1994.6242 -1994.6242 -156.29389 -125.55938 76.375112 -419.69739 -1994.6242 0 1460200 -1994.6242 -1994.6242 4.3596237 -4.6736573 9.3421282 8.4104001 -1994.6242 0 1460300 -1994.6242 -1994.6242 -0.65568746 -5.5399744 -9.9793819 13.552294 -1994.6242 0 1460400 -1994.6242 -1994.6242 0.068358817 -0.12882498 0.19363513 0.1402663 -1994.6242 0 1460500 -1994.6242 -1994.6242 0.044602957 0.1247454 0.017164262 -0.0081007941 -1994.6242 0 1460600 -1994.6242 -1994.6242 0.0013140765 0.0042837801 -0.0027389465 0.002397396 -1994.6242 0 1460700 -1994.6242 -1994.6242 -4.2983006e-08 -1.1485413e-07 -3.1794893e-08 1.7700002e-08 -1994.6242 0 1460720 -1994.6242 -1994.6242 -1.1859339e-08 -2.7817731e-08 2.9461842e-08 -3.722213e-08 -1994.6242 0 Loop time of 1.99789 on 1 procs for 816 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 = -1994.57220599 -1994.62422072 -1994.62422072 Force two-norm initial, final = 13.5442 8.73371e-11 Force max component initial, final = 12.7611 2.68186e-11 Final line search alpha, max atom move = 1 2.68186e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3871 | 1.3871 | 1.3871 | 0.0 | 69.43 Neigh | 0.39731 | 0.39731 | 0.39731 | 0.0 | 19.89 Comm | 0.065829 | 0.065829 | 0.065829 | 0.0 | 3.29 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.04 Other | | 0.1466 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 186 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460720 -1993.9983 -1993.9983 4582.974 -1581.6888 1293.6114 14036.999 -1993.9983 0 1460800 -1994.0307 -1994.0307 -54.08732 8.4881698 -75.439586 -95.310544 -1994.0307 0 1460900 -1994.0313 -1994.0313 22.702076 8.9050773 43.44169 15.759461 -1994.0313 0 1461000 -1994.0313 -1994.0313 -8.1630084 -11.630088 -1.2270952 -11.631842 -1994.0313 0 1461100 -1994.0313 -1994.0313 -0.42501491 -0.32506576 -0.45239958 -0.49757941 -1994.0313 0 1461200 -1994.0313 -1994.0313 -0.4459549 -0.49447026 -0.6630261 -0.18036835 -1994.0313 0 1461300 -1994.0313 -1994.0313 0.021355507 0.012910364 0.013884848 0.03727131 -1994.0313 0 1461400 -1994.0313 -1994.0313 0.0063455699 -0.011129433 -0.018988247 0.04915439 -1994.0313 0 1461447 -1994.0313 -1994.0313 0.0027776252 0.0037708628 -0.0007048021 0.005266815 -1994.0313 0 Loop time of 1.83478 on 1 procs for 727 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 = -1993.9982538 -1994.03129858 -1994.03129858 Force two-norm initial, final = 10.7323 9.25024e-06 Force max component initial, final = 10.1171 3.79599e-06 Final line search alpha, max atom move = 1 3.79599e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3285 | 1.3285 | 1.3285 | 0.0 | 72.41 Neigh | 0.24967 | 0.24967 | 0.24967 | 0.0 | 13.61 Comm | 0.052143 | 0.052143 | 0.052143 | 0.0 | 2.84 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.04 Other | | 0.2035 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 155 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461447 -1993.5788 -1993.5788 3323.1374 -1299.5274 924.67589 10344.264 -1993.5788 0 1461500 -1993.596 -1993.596 -227.04017 -207.59436 -98.062508 -375.46363 -1993.596 0 1461600 -1993.5967 -1993.5967 12.767319 -81.93638 -18.705142 138.94348 -1993.5967 0 1461700 -1993.5967 -1993.5967 -15.958943 -22.001998 -29.50228 3.6274495 -1993.5967 0 1461800 -1993.5967 -1993.5967 5.1424133 10.394078 -11.324163 16.357324 -1993.5967 0 1461900 -1993.5967 -1993.5967 -2.012118 -2.9955374 -0.080676598 -2.96014 -1993.5967 0 1462000 -1993.5967 -1993.5967 0.049348374 -0.074118542 0.19151432 0.030649348 -1993.5967 0 1462100 -1993.5967 -1993.5967 -0.015685743 -0.01242853 -0.023780455 -0.010848245 -1993.5967 0 1462200 -1993.5967 -1993.5967 -9.5180131e-06 -0.00029994756 -0.00025114511 0.00052253863 -1993.5967 0 1462300 -1993.5967 -1993.5967 -3.573957e-09 -5.7646187e-08 -1.0368953e-09 4.7961212e-08 -1993.5967 0 1462354 -1993.5967 -1993.5967 3.8300435e-09 -4.8297067e-08 8.6728883e-08 -2.6941685e-08 -1993.5967 0 Loop time of 2.58818 on 1 procs for 907 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.57875868 -1993.59667105 -1993.59667105 Force two-norm initial, final = 7.91011 1.04793e-10 Force max component initial, final = 7.45749 6.25363e-11 Final line search alpha, max atom move = 1 6.25363e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9426 | 1.9426 | 1.9426 | 0.0 | 75.06 Neigh | 0.24507 | 0.24507 | 0.24507 | 0.0 | 9.47 Comm | 0.11429 | 0.11429 | 0.11429 | 0.0 | 4.42 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.04 Other | | 0.285 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 165 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462354 -1993.3134 -1993.3134 2141.9389 -786.56275 625.09452 6587.2849 -1993.3134 0 1462400 -1993.3205 -1993.3205 70.266014 408.2141 5.3694077 -202.78547 -1993.3205 0 1462500 -1993.3208 -1993.3208 -6.6963627 -23.425541 -4.5118316 7.8482848 -1993.3208 0 1462600 -1993.3208 -1993.3208 0.43048122 -3.4053298 0.98729632 3.7094771 -1993.3208 0 1462700 -1993.3208 -1993.3208 0.75514703 0.3280191 0.71614047 1.2212815 -1993.3208 0 1462800 -1993.3208 -1993.3208 -0.024699131 0.1650507 -0.4416052 0.20245711 -1993.3208 0 1462900 -1993.3208 -1993.3208 0.23118759 0.0057982531 0.2062609 0.48150363 -1993.3208 0 1463000 -1993.3208 -1993.3208 0.061383552 0.0098294915 0.09339302 0.080928144 -1993.3208 0 1463100 -1993.3208 -1993.3208 -0.31391674 -0.45870848 -0.12804987 -0.35499186 -1993.3208 0 1463200 -1993.3208 -1993.3208 0.00014795029 0.0001857602 -6.5099662e-05 0.00032319032 -1993.3208 0 1463300 -1993.3208 -1993.3208 -2.4019816e-06 -6.8579578e-07 7.1028822e-06 -1.3623031e-05 -1993.3208 0 1463323 -1993.3208 -1993.3208 -1.1317903e-06 -1.7108706e-06 2.719396e-07 -1.95644e-06 -1993.3208 0 Loop time of 1.92352 on 1 procs for 969 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 = -1993.31342805 -1993.32076012 -1993.32076012 Force two-norm initial, final = 5.03248 2.03289e-09 Force max component initial, final = 4.74988 1.41072e-09 Final line search alpha, max atom move = 1 1.41072e-09 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5091 | 1.5091 | 1.5091 | 0.0 | 78.46 Neigh | 0.1644 | 0.1644 | 0.1644 | 0.0 | 8.55 Comm | 0.062933 | 0.062933 | 0.062933 | 0.0 | 3.27 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.05 Other | | 0.1858 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 130 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463323 -1993.2 -1993.2 990.08535 -186.23807 305.52019 2850.9739 -1993.2 0 1463400 -1993.2014 -1993.2014 -100.39495 -149.69641 44.667232 -196.15566 -1993.2014 0 1463500 -1993.2014 -1993.2014 3.5218902 8.5785419 -1.9407657 3.9278944 -1993.2014 0 1463600 -1993.2014 -1993.2014 -2.4202012 -2.1650424 -1.5658777 -3.5296836 -1993.2014 0 1463700 -1993.2014 -1993.2014 -0.37342385 -0.14463337 -0.76825237 -0.20738581 -1993.2014 0 1463800 -1993.2014 -1993.2014 0.024086779 -0.022334813 0.027524826 0.067070325 -1993.2014 0 1463900 -1993.2014 -1993.2014 6.4007429e-05 0.00034268594 -0.00070364164 0.00055297798 -1993.2014 0 1464000 -1993.2014 -1993.2014 -0.00016400106 -0.00015922234 -0.0002638525 -6.8928349e-05 -1993.2014 0 1464100 -1993.2014 -1993.2014 -5.3395322e-07 -5.9752756e-07 -5.421233e-07 -4.6220879e-07 -1993.2014 0 1464122 -1993.2014 -1993.2014 7.3890416e-08 1.1659879e-07 2.0323101e-07 -9.8158555e-08 -1993.2014 0 Loop time of 1.59919 on 1 procs for 799 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 = -1993.20001723 -1993.20141361 -1993.20141361 Force two-norm initial, final = 2.17017 3.39575e-10 Force max component initial, final = 2.056 1.4657e-10 Final line search alpha, max atom move = 1 1.4657e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2847 | 1.2847 | 1.2847 | 0.0 | 80.34 Neigh | 0.090341 | 0.090341 | 0.090341 | 0.0 | 5.65 Comm | 0.060444 | 0.060444 | 0.060444 | 0.0 | 3.78 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.05 Other | | 0.1626 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 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 : 1464122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464122 -1993.2383 -1993.2383 -334.67237 16.997753 -95.999237 -925.01561 -1993.2383 0 1464200 -1993.2384 -1993.2384 8.7439851 13.522998 6.9240943 5.7848629 -1993.2384 0 1464300 -1993.2384 -1993.2384 2.2853686 1.5914456 3.6220607 1.6425995 -1993.2384 0 1464400 -1993.2384 -1993.2384 -0.91829409 -2.2067555 -0.63973817 0.091611445 -1993.2384 0 1464500 -1993.2384 -1993.2384 0.30237066 0.29558394 0.12942154 0.4821065 -1993.2384 0 1464600 -1993.2384 -1993.2384 0.043971991 0.10630606 0.038366772 -0.012756859 -1993.2384 0 1464700 -1993.2384 -1993.2384 -0.0068488137 0.0025813664 -0.0069793033 -0.016148504 -1993.2384 0 1464800 -1993.2384 -1993.2384 -0.0049349682 -0.02535008 0.0023283412 0.0082168342 -1993.2384 0 1464900 -1993.2384 -1993.2384 3.0972267e-05 3.9587454e-05 2.1408902e-05 3.1920445e-05 -1993.2384 0 1465000 -1993.2384 -1993.2384 -5.6532901e-07 -2.426365e-06 -1.0035392e-06 1.7339172e-06 -1993.2384 0 1465034 -1993.2384 -1993.2384 -5.7632982e-09 -1.7410904e-08 3.0182087e-08 -3.0061078e-08 -1993.2384 0 Loop time of 1.70192 on 1 procs for 912 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.23827764 -1993.23840894 -1993.23840894 Force two-norm initial, final = 0.697327 7.2513e-11 Force max component initial, final = 0.667122 2.17669e-11 Final line search alpha, max atom move = 1 2.17669e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3877 | 1.3877 | 1.3877 | 0.0 | 81.54 Neigh | 0.075155 | 0.075155 | 0.075155 | 0.0 | 4.42 Comm | 0.053278 | 0.053278 | 0.053278 | 0.0 | 3.13 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.02 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.06 Other | | 0.1846 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 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 : 1465034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465034 -1993.4282 -1993.4282 -1358.8312 618.96368 -380.31809 -4315.1392 -1993.4282 0 1465100 -1993.4315 -1993.4315 -102.73483 -117.51141 -127.57653 -63.116545 -1993.4315 0 1465200 -1993.4316 -1993.4316 35.927585 60.795038 22.855574 24.132144 -1993.4316 0 1465300 -1993.4316 -1993.4316 -18.633435 -12.603781 -15.372002 -27.924522 -1993.4316 0 1465400 -1993.4316 -1993.4316 -0.6497446 0.14283938 -2.4864607 0.39438752 -1993.4316 0 1465500 -1993.4316 -1993.4316 -0.010596675 -0.019736461 -0.0069639117 -0.005089652 -1993.4316 0 1465600 -1993.4316 -1993.4316 -0.0059947489 -0.039866656 -0.00058305868 0.022465468 -1993.4316 0 1465700 -1993.4316 -1993.4316 -0.001453359 -0.00058528711 -0.0040033418 0.00022855196 -1993.4316 0 1465800 -1993.4316 -1993.4316 -4.2566572e-07 -9.6488583e-05 5.8532085e-05 3.6679501e-05 -1993.4316 0 1465851 -1993.4316 -1993.4316 -7.9487488e-08 -2.7624845e-07 -6.4526646e-08 1.0231263e-07 -1993.4316 0 Loop time of 1.77441 on 1 procs for 817 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 = -1993.42822836 -1993.4316153 -1993.4316153 Force two-norm initial, final = 3.30804 2.35419e-10 Force max component initial, final = 3.11202 1.99208e-10 Final line search alpha, max atom move = 1 1.99208e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3678 | 1.3678 | 1.3678 | 0.0 | 77.08 Neigh | 0.1735 | 0.1735 | 0.1735 | 0.0 | 9.78 Comm | 0.061867 | 0.061867 | 0.061867 | 0.0 | 3.49 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.05 Other | | 0.1702 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465851 -1993.7709 -1993.7709 -2554.5425 943.54989 -759.94497 -7847.2323 -1993.7709 0 1465900 -1993.7817 -1993.7817 171.76212 313.77927 -4.9685011 206.47559 -1993.7817 0 1466000 -1993.7821 -1993.7821 -9.6044428 -7.547486 -4.8587573 -16.407085 -1993.7821 0 1466100 -1993.7821 -1993.7821 0.3601705 -3.2078487 -0.31895994 4.6073201 -1993.7821 0 1466200 -1993.7821 -1993.7821 0.51319559 -0.092594492 0.31187264 1.3203086 -1993.7821 0 1466300 -1993.7821 -1993.7821 -0.16409494 -0.22102153 -0.28874876 0.017485464 -1993.7821 0 1466400 -1993.7821 -1993.7821 -0.082651495 -0.13819985 -0.10214121 -0.0076134303 -1993.7821 0 1466420 -1993.7821 -1993.7821 -0.034473283 -0.011739553 0.02983514 -0.12151544 -1993.7821 0 Loop time of 1.28425 on 1 procs for 569 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.77094071 -1993.78211824 -1993.78211824 Force two-norm initial, final = 5.99612 9.72466e-05 Force max component initial, final = 5.65884 8.76282e-05 Final line search alpha, max atom move = 1 8.76282e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91096 | 0.91096 | 0.91096 | 0.0 | 70.93 Neigh | 0.199 | 0.199 | 0.199 | 0.0 | 15.50 Comm | 0.039813 | 0.039813 | 0.039813 | 0.0 | 3.10 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.04 Other | | 0.1337 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 140 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 : 1466420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466420 -1994.2674 -1994.2674 -3624.5504 1265.5797 -999.61855 -11139.612 -1994.2674 0 1466500 -1994.2901 -1994.2901 173.4531 94.678126 310.9397 114.74148 -1994.2901 0 1466600 -1994.2905 -1994.2905 -19.102132 3.7027287 -20.990968 -40.018157 -1994.2905 0 1466700 -1994.2905 -1994.2905 -2.0844803 -2.4577528 -1.4910824 -2.3046057 -1994.2905 0 1466800 -1994.2905 -1994.2905 8.3607795 1.7457299 12.524046 10.812563 -1994.2905 0 1466900 -1994.2905 -1994.2905 0.0098771754 -0.36770506 0.11435492 0.28298167 -1994.2905 0 1466937 -1994.2905 -1994.2905 -0.025741569 -0.037943715 -0.016149331 -0.02313166 -1994.2905 0 Loop time of 1.72554 on 1 procs for 517 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 = -1994.26738239 -1994.29051938 -1994.29051938 Force two-norm initial, final = 8.50463 3.41975e-05 Force max component initial, final = 8.0318 2.73509e-05 Final line search alpha, max atom move = 1 2.73509e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1444 | 1.1444 | 1.1444 | 0.0 | 66.32 Neigh | 0.3345 | 0.3345 | 0.3345 | 0.0 | 19.39 Comm | 0.058003 | 0.058003 | 0.058003 | 0.0 | 3.36 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.03 Other | | 0.1879 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 162 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466937 -1994.9184 -1994.9184 -4648.2947 1495.3148 -1293.8736 -14146.325 -1994.9184 0 1467000 -1994.9558 -1994.9558 -121.12947 -170.40205 45.039085 -238.02545 -1994.9558 0 1467100 -1994.9568 -1994.9568 -8.9601562 -18.27624 -11.010781 2.4065531 -1994.9568 0 1467200 -1994.9568 -1994.9568 6.0551158 14.450853 -9.8243481 13.538842 -1994.9568 0 1467300 -1994.9568 -1994.9568 0.79256514 0.94250653 0.79750083 0.63768804 -1994.9568 0 1467400 -1994.9568 -1994.9568 -0.76329243 0.3184935 -2.0156463 -0.59272452 -1994.9568 0 1467500 -1994.9568 -1994.9568 -0.4282311 -0.52077358 -0.63325721 -0.1306625 -1994.9568 0 1467600 -1994.9568 -1994.9568 -0.26486438 -0.51115184 -0.0010817279 -0.28235957 -1994.9568 0 1467664 -1994.9568 -1994.9568 -0.55877506 0.13885832 -0.5646412 -1.2505423 -1994.9568 0 Loop time of 1.86587 on 1 procs for 727 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 = -1994.91842285 -1994.95682143 -1994.95682143 Force two-norm initial, final = 10.8037 0.00100162 Force max component initial, final = 10.1974 0.000901461 Final line search alpha, max atom move = 1 0.000901461 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3647 | 1.3647 | 1.3647 | 0.0 | 73.14 Neigh | 0.23005 | 0.23005 | 0.23005 | 0.0 | 12.33 Comm | 0.065267 | 0.065267 | 0.065267 | 0.0 | 3.50 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.04 Other | | 0.2048 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 176 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467664 -1995.7197 -1995.7197 -5523.5792 1849.4593 -1543.4702 -16876.727 -1995.7197 0 1467700 -1995.7723 -1995.7723 -291.19117 233.65392 677.13348 -1784.3609 -1995.7723 0 1467800 -1995.7759 -1995.7759 196.64035 222.44823 229.40638 138.06644 -1995.7759 0 1467900 -1995.7759 -1995.7759 16.341444 26.965959 17.009057 5.0493153 -1995.7759 0 1468000 -1995.7759 -1995.7759 -0.35473025 0.87483268 -15.198561 13.259538 -1995.7759 0 1468100 -1995.7759 -1995.7759 -1.3767747 -1.9430541 -1.1932432 -0.99402669 -1995.7759 0 1468200 -1995.7759 -1995.7759 -0.016047194 0.0068227251 -0.032069412 -0.022894896 -1995.7759 0 1468300 -1995.7759 -1995.7759 -0.0036150873 -0.0040553596 -0.010559401 0.0037694985 -1995.7759 0 1468400 -1995.7759 -1995.7759 -1.3906067e-06 -6.9086228e-05 0.00021786887 -0.00015295447 -1995.7759 0 1468500 -1995.7759 -1995.7759 1.404054e-07 1.6442736e-07 1.8535203e-07 7.1436792e-08 -1995.7759 0 1468550 -1995.7759 -1995.7759 1.6763334e-08 -2.4184338e-08 1.4066963e-07 -6.6195289e-08 -1995.7759 0 Loop time of 2.14251 on 1 procs for 886 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 = -1995.71969054 -1995.7759337 -1995.7759337 Force two-norm initial, final = 12.9032 1.50117e-10 Force max component initial, final = 12.1621 1.01342e-10 Final line search alpha, max atom move = 1 1.01342e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6231 | 1.6231 | 1.6231 | 0.0 | 75.76 Neigh | 0.23656 | 0.23656 | 0.23656 | 0.0 | 11.04 Comm | 0.082179 | 0.082179 | 0.082179 | 0.0 | 3.84 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.04 Other | | 0.1995 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 138 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468550 -1996.6569 -1996.6569 -6275.4929 2049.8944 -1754.9888 -19121.384 -1996.6569 0 1468600 -1996.728 -1996.728 494.25676 569.31871 613.88044 299.57114 -1996.728 0 1468700 -1996.7309 -1996.7309 -101.87546 -168.58894 -36.010883 -101.02655 -1996.7309 0 1468800 -1996.7309 -1996.7309 -13.661852 -10.434592 -4.0263801 -26.524583 -1996.7309 0 1468900 -1996.7309 -1996.7309 -1.334029 -1.6283232 -0.89565374 -1.47811 -1996.7309 0 1469000 -1996.7309 -1996.7309 -5.2735464 -1.4350404 -7.1202171 -7.2653817 -1996.7309 0 1469100 -1996.7309 -1996.7309 -0.22960932 -0.044881152 0.29394427 -0.93789109 -1996.7309 0 1469200 -1996.7309 -1996.7309 0.39726189 -0.22490187 1.2968737 0.1198138 -1996.7309 0 1469300 -1996.7309 -1996.7309 -0.00010171092 0.0070019611 -0.00052783776 -0.0067792561 -1996.7309 0 1469400 -1996.7309 -1996.7309 -0.0012000939 -0.0008357018 -0.0013875667 -0.0013770132 -1996.7309 0 1469487 -1996.7309 -1996.7309 -3.372647e-06 -2.2404546e-06 -3.2261966e-06 -4.6512898e-06 -1996.7309 0 Loop time of 2.83137 on 1 procs for 937 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 = -1996.65694815 -1996.73089683 -1996.73089683 Force two-norm initial, final = 14.6277 4.53162e-09 Force max component initial, final = 13.7749 3.35087e-09 Final line search alpha, max atom move = 1 3.35087e-09 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1318 | 2.1318 | 2.1318 | 0.0 | 75.29 Neigh | 0.28674 | 0.28674 | 0.28674 | 0.0 | 10.13 Comm | 0.086051 | 0.086051 | 0.086051 | 0.0 | 3.04 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.04 Other | | 0.3254 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62557 ave 62557 max 62557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62557 Ave neighs/atom = 539.284 Neighbor list builds = 204 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469487 -1997.6987 -1997.6987 -6933.8411 2090.6027 -1971.1372 -20920.989 -1997.6987 0 1469500 -1997.7697 -1997.7697 -1151.1438 -1159.0916 -856.05641 -1438.2833 -1997.7697 0 1469600 -1997.7866 -1997.7866 -639.96999 -34.088968 -965.20387 -920.61713 -1997.7866 0 1469700 -1997.7871 -1997.7871 -35.143425 62.930933 -112.60508 -55.756126 -1997.7871 0 1469800 -1997.7872 -1997.7872 -18.493341 -10.607345 19.222446 -64.095123 -1997.7872 0 1469900 -1997.7872 -1997.7872 -11.190256 -9.5741071 -19.092979 -4.9036828 -1997.7872 0 1470000 -1997.7872 -1997.7872 -2.6237787 -1.334262 -4.7557064 -1.7813678 -1997.7872 0 1470100 -1997.7872 -1997.7872 0.22751011 0.24573628 -0.15303235 0.58982639 -1997.7872 0 1470200 -1997.7872 -1997.7872 -0.62838116 -0.96999084 -0.44347824 -0.47167439 -1997.7872 0 1470300 -1997.7872 -1997.7872 0.00094502451 0.00094903601 0.0011672182 0.00071881928 -1997.7872 0 1470400 -1997.7872 -1997.7872 2.596601e-06 -3.1371399e-05 5.4288258e-05 -1.5127056e-05 -1997.7872 0 1470498 -1997.7872 -1997.7872 8.4381087e-07 2.3000874e-06 -1.3695245e-06 1.6008698e-06 -1997.7872 0 Loop time of 2.31989 on 1 procs for 1011 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 = -1997.69866671 -1997.78719007 -1997.78719007 Force two-norm initial, final = 15.9861 2.31161e-09 Force max component initial, final = 15.0656 1.65548e-09 Final line search alpha, max atom move = 1 1.65548e-09 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7106 | 1.7106 | 1.7106 | 0.0 | 73.74 Neigh | 0.3106 | 0.3106 | 0.3106 | 0.0 | 13.39 Comm | 0.12701 | 0.12701 | 0.12701 | 0.0 | 5.48 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.04 Other | | 0.1704 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62517 ave 62517 max 62517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62517 Ave neighs/atom = 538.94 Neighbor list builds = 227 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470498 -1998.7843 -1998.7843 -7079.9261 2009.1995 -2210.2549 -21038.723 -1998.7843 0 1470500 -1998.79 -1998.79 -4056.8816 -6838.0808 -5792.4174 459.85335 -1998.79 0 1470600 -1998.8759 -1998.8759 -33.899001 -110.96951 13.059579 -3.7870726 -1998.8759 0 1470700 -1998.8762 -1998.8762 -3.8127561 37.23308 -43.503398 -5.1679503 -1998.8762 0 1470800 -1998.8762 -1998.8762 -9.6465472 5.1955523 -11.836159 -22.299035 -1998.8762 0 1470900 -1998.8762 -1998.8762 -2.180065 -5.4458643 3.9197139 -5.0140447 -1998.8762 0 1471000 -1998.8762 -1998.8762 -0.43379234 -1.0039692 -0.55578702 0.25837923 -1998.8762 0 1471100 -1998.8762 -1998.8762 -0.28971241 -0.16741015 -0.688261 -0.013466068 -1998.8762 0 1471200 -1998.8762 -1998.8762 -1.2418149 -0.16437324 -1.4055921 -2.1554794 -1998.8762 0 1471300 -1998.8762 -1998.8762 0.0072435275 -0.11451555 0.18962569 -0.053379556 -1998.8762 0 1471323 -1998.8762 -1998.8762 -0.019980411 -0.056423997 -0.011620516 0.0081032794 -1998.8762 0 Loop time of 1.81324 on 1 procs for 825 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 = -1998.78425972 -1998.87617015 -1998.87617015 Force two-norm initial, final = 16.1044 4.64308e-05 Force max component initial, final = 15.1442 4.05932e-05 Final line search alpha, max atom move = 1 4.05932e-05 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3376 | 1.3376 | 1.3376 | 0.0 | 73.77 Neigh | 0.20302 | 0.20302 | 0.20302 | 0.0 | 11.20 Comm | 0.073876 | 0.073876 | 0.073876 | 0.0 | 4.07 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.05 Other | | 0.1977 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 187 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471323 -1999.8053 -1999.8053 -6480.3987 1884.3318 -2168.148 -19157.38 -1999.8053 0 1471400 -1999.8807 -1999.8807 -395.51677 277.53556 -88.88488 -1375.201 -1999.8807 0 1471500 -1999.8827 -1999.8827 -11.615237 13.650115 -36.677784 -11.818042 -1999.8827 0 1471600 -1999.8828 -1999.8828 -23.9241 -42.267919 -1.9344664 -27.569914 -1999.8828 0 1471700 -1999.8828 -1999.8828 -1.9878943 -0.64119863 -2.4275786 -2.8949058 -1999.8828 0 1471800 -1999.8828 -1999.8828 2.066661 -3.3879546 6.1896925 3.3982452 -1999.8828 0 1471900 -1999.8828 -1999.8828 -0.72680966 -0.19445746 -0.68848179 -1.2974897 -1999.8828 0 1472000 -1999.8828 -1999.8828 -0.22896862 -0.13675934 -0.31238553 -0.237761 -1999.8828 0 1472100 -1999.8828 -1999.8828 -0.003187209 -0.0049942582 0.02869115 -0.033258519 -1999.8828 0 1472200 -1999.8828 -1999.8828 -0.0016688761 0.0062946094 -0.0052722008 -0.0060290369 -1999.8828 0 1472300 -1999.8828 -1999.8828 -0.00033271159 -0.00029332178 -0.00093989575 0.00023508274 -1999.8828 0 1472377 -1999.8828 -1999.8828 0.00018008544 -5.7905235e-05 0.00031386485 0.00028429671 -1999.8828 0 Loop time of 2.19197 on 1 procs for 1054 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 = -1999.80534635 -1999.88277691 -1999.88277691 Force two-norm initial, final = 14.6967 3.39002e-07 Force max component initial, final = 13.7842 2.25769e-07 Final line search alpha, max atom move = 1 2.25769e-07 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6913 | 1.6913 | 1.6913 | 0.0 | 77.16 Neigh | 0.23357 | 0.23357 | 0.23357 | 0.0 | 10.66 Comm | 0.070592 | 0.070592 | 0.070592 | 0.0 | 3.22 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.05 Other | | 0.1952 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 230 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472377 -2000.6024 -2000.6024 -4921.411 1570.4132 -1831.0102 -14503.636 -2000.6024 0 1472400 -2000.6417 -2000.6417 544.72672 942.46091 341.07551 350.64374 -2000.6417 0 1472500 -2000.6469 -2000.6469 -129.81302 101.67267 -153.73206 -337.37966 -2000.6469 0 1472600 -2000.6469 -2000.6469 -2.479695 -5.4054924 -0.12284487 -1.9107476 -2000.6469 0 1472700 -2000.6469 -2000.6469 -5.3325182 -0.84587322 -4.451378 -10.700303 -2000.6469 0 1472800 -2000.6469 -2000.6469 0.1668866 1.6057483 -0.99907638 -0.10601212 -2000.6469 0 1472900 -2000.6469 -2000.6469 0.0036386223 -0.019033308 0.014498553 0.015450622 -2000.6469 0 1473000 -2000.6469 -2000.6469 0.00031281759 0.001204108 9.4618416e-05 -0.0003602736 -2000.6469 0 1473100 -2000.6469 -2000.6469 -0.00051289203 -0.00047709264 -0.00054270752 -0.00051887592 -2000.6469 0 1473200 -2000.6469 -2000.6469 1.5649211e-07 1.0753023e-07 5.1862939e-07 -1.5668328e-07 -2000.6469 0 1473225 -2000.6469 -2000.6469 -8.1457066e-08 -6.4223105e-08 -3.8488065e-08 -1.4166003e-07 -2000.6469 0 Loop time of 1.92893 on 1 procs for 848 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.60237625 -2000.64690235 -2000.64690235 Force two-norm initial, final = 11.1667 2.22419e-10 Force max component initial, final = 10.4319 1.01897e-10 Final line search alpha, max atom move = 1 1.01897e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5058 | 1.5058 | 1.5058 | 0.0 | 78.06 Neigh | 0.15604 | 0.15604 | 0.15604 | 0.0 | 8.09 Comm | 0.063998 | 0.063998 | 0.063998 | 0.0 | 3.32 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.04 Other | | 0.2021 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 138 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 : 1473225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473225 -2000.9875 -2000.9875 -2316.0411 1063.0744 -1159.9203 -6851.2774 -2000.9875 0 1473300 -2000.9969 -2000.9969 -367.16087 -177.74806 -187.43409 -736.30047 -2000.9969 0 1473400 -2000.9971 -2000.9971 -5.2423889 -8.1056779 -1.5196934 -6.1017954 -2000.9971 0 1473500 -2000.9971 -2000.9971 2.6160168 -0.86792546 7.7408634 0.97511246 -2000.9971 0 1473600 -2000.9971 -2000.9971 0.83943531 1.1459198 0.39139197 0.98099411 -2000.9971 0 1473686 -2000.9971 -2000.9971 -0.18398056 -0.55726082 -0.49729282 0.50261194 -2000.9971 0 Loop time of 0.868303 on 1 procs for 461 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 = -2000.98747041 -2000.99712674 -2000.99712674 Force two-norm initial, final = 5.3328 0.000687193 Force max component initial, final = 4.92658 0.000400632 Final line search alpha, max atom move = 1 0.000400632 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60381 | 0.60381 | 0.60381 | 0.0 | 69.54 Neigh | 0.15297 | 0.15297 | 0.15297 | 0.0 | 17.62 Comm | 0.035215 | 0.035215 | 0.035215 | 0.0 | 4.06 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.05 Other | | 0.07576 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 146 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473686 -2000.83 -2000.83 1144.7537 427.82731 -253.3367 3259.7704 -2000.83 0 1473700 -2000.8316 -2000.8316 -271.711 -641.45505 143.63281 -317.31077 -2000.8316 0 1473800 -2000.832 -2000.832 -9.6680169 -10.324623 -12.506074 -6.1733536 -2000.832 0 1473900 -2000.832 -2000.832 -0.51422269 -0.40348358 -0.37398462 -0.76519986 -2000.832 0 1474000 -2000.832 -2000.832 -1.2481323 0.68896303 -2.9433347 -1.4900251 -2000.832 0 1474100 -2000.832 -2000.832 -0.09690564 -0.0087998717 -0.10116731 -0.18074973 -2000.832 0 1474200 -2000.832 -2000.832 -0.0029289302 -0.0098808141 -0.0027434788 0.0038375024 -2000.832 0 1474300 -2000.832 -2000.832 -0.00015068586 -0.00015153837 -0.00010287821 -0.000197641 -2000.832 0 1474400 -2000.832 -2000.832 -2.0789005e-07 -7.0796358e-06 6.7222833e-06 -2.6631764e-07 -2000.832 0 1474500 -2000.832 -2000.832 5.5057422e-07 5.0961971e-07 6.4847067e-07 4.9363228e-07 -2000.832 0 1474586 -2000.832 -2000.832 -6.6975696e-08 -1.0906091e-07 -1.1199424e-09 -9.0746239e-08 -2000.832 0 Loop time of 1.96146 on 1 procs for 900 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 = -2000.82995759 -2000.83201717 -2000.83201717 Force two-norm initial, final = 2.50459 1.05012e-10 Force max component initial, final = 2.34374 7.84185e-11 Final line search alpha, max atom move = 1 7.84185e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5976 | 1.5976 | 1.5976 | 0.0 | 81.45 Neigh | 0.12545 | 0.12545 | 0.12545 | 0.0 | 6.40 Comm | 0.053942 | 0.053942 | 0.053942 | 0.0 | 2.75 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.05 Other | | 0.1832 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474586 -2000.1514 -2000.1514 4685.2836 -222.2793 730.66289 13547.467 -2000.1514 0 1474600 -2000.1789 -2000.1789 -971.96087 2007.196 -3382.3539 -1540.7246 -2000.1789 0 1474700 -2000.1851 -2000.1851 -35.026433 -260.71905 234.9772 -79.337446 -2000.1851 0 1474800 -2000.1852 -2000.1852 -24.759446 -60.263804 -19.245474 5.2309394 -2000.1852 0 1474900 -2000.1852 -2000.1852 -0.75939446 -0.33454111 -2.3850564 0.4414141 -2000.1852 0 1475000 -2000.1852 -2000.1852 -0.1284298 -0.27751265 -0.22988794 0.1221112 -2000.1852 0 1475100 -2000.1852 -2000.1852 0.0085824299 0.048376175 0.047310091 -0.069938977 -2000.1852 0 1475200 -2000.1852 -2000.1852 -8.6631358e-05 -0.00015730517 0.00020299987 -0.00030558878 -2000.1852 0 1475300 -2000.1852 -2000.1852 -0.00011259582 -0.00014810963 -8.8665851e-05 -0.00010101198 -2000.1852 0 1475344 -2000.1852 -2000.1852 -2.5253424e-05 1.1891013e-05 -5.1578382e-05 -3.6072904e-05 -2000.1852 0 Loop time of 1.71821 on 1 procs for 758 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.15135963 -2000.18519037 -2000.18519037 Force two-norm initial, final = 10.3171 4.63775e-08 Force max component initial, final = 9.74103 3.70935e-08 Final line search alpha, max atom move = 1 3.70935e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2531 | 1.2531 | 1.2531 | 0.0 | 72.93 Neigh | 0.18353 | 0.18353 | 0.18353 | 0.0 | 10.68 Comm | 0.061845 | 0.061845 | 0.061845 | 0.0 | 3.60 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.05 Other | | 0.2187 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 138 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475344 -1999.1218 -1999.1218 7283.8543 -1150.9818 1469.4791 21533.066 -1999.1218 0 1475400 -1999.2002 -1999.2002 -1363.9833 -864.28531 -1850.82 -1376.8445 -1999.2002 0 1475500 -1999.2026 -1999.2026 -4.1784851 5.6829036 -22.390314 4.1719551 -1999.2026 0 1475600 -1999.2027 -1999.2027 -24.069322 -75.58197 -13.964474 17.33848 -1999.2027 0 1475700 -1999.2027 -1999.2027 3.4173066 5.6870043 5.3041682 -0.73925277 -1999.2027 0 1475800 -1999.2027 -1999.2027 -10.66056 -11.449372 -8.1454912 -12.386818 -1999.2027 0 1475900 -1999.2027 -1999.2027 -0.41579628 0.27861637 -0.92029513 -0.60571009 -1999.2027 0 1476000 -1999.2027 -1999.2027 0.51107401 0.87484996 -0.50718321 1.1655553 -1999.2027 0 1476100 -1999.2027 -1999.2027 4.687212e-06 1.9855832e-07 4.7042033e-05 -3.3178955e-05 -1999.2027 0 1476182 -1999.2027 -1999.2027 2.0801497e-07 7.1986329e-07 3.400222e-07 -4.3584058e-07 -1999.2027 0 Loop time of 1.90739 on 1 procs for 838 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.12181242 -1999.20266897 -1999.20266897 Force two-norm initial, final = 16.417 6.58673e-10 Force max component initial, final = 15.4864 5.17969e-10 Final line search alpha, max atom move = 1 5.17969e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3804 | 1.3804 | 1.3804 | 0.0 | 72.37 Neigh | 0.26908 | 0.26908 | 0.26908 | 0.0 | 14.11 Comm | 0.076375 | 0.076375 | 0.076375 | 0.0 | 4.00 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.05 Other | | 0.1804 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 212 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476182 -1997.947 -1997.947 8720.2065 -1544.9193 1845.851 25859.688 -1997.947 0 1476200 -1998.0456 -1998.0456 -3189.1714 -8825.3704 -1458.7603 716.61655 -1998.0456 0 1476300 -1998.0597 -1998.0597 -77.050627 30.632541 83.442582 -345.227 -1998.0597 0 1476400 -1998.0598 -1998.0598 -11.521044 -7.1175109 -0.60538544 -26.840235 -1998.0598 0 1476500 -1998.0598 -1998.0598 -5.7371131 10.190881 -18.260459 -9.141761 -1998.0598 0 1476600 -1998.0598 -1998.0598 -2.4995952 -4.7716635 0.35603276 -3.0831548 -1998.0598 0 1476700 -1998.0598 -1998.0598 -2.1736961 -3.4837485 -0.96136758 -2.0759721 -1998.0598 0 1476800 -1998.0598 -1998.0598 0.23594115 0.63342537 -0.46372942 0.53812751 -1998.0598 0 1476900 -1998.0598 -1998.0598 0.057846029 -0.38940833 0.4421607 0.12078571 -1998.0598 0 1476959 -1998.0598 -1998.0598 -0.14121453 -0.29940954 -0.20960158 0.085367532 -1998.0598 0 Loop time of 1.7962 on 1 procs for 777 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 = -1997.9470367 -1998.05979805 -1998.05979805 Force two-norm initial, final = 19.7164 0.000270359 Force max component initial, final = 18.6045 0.000215527 Final line search alpha, max atom move = 1 0.000215527 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3471 | 1.3471 | 1.3471 | 0.0 | 75.00 Neigh | 0.24922 | 0.24922 | 0.24922 | 0.0 | 13.88 Comm | 0.058179 | 0.058179 | 0.058179 | 0.0 | 3.24 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.05 Other | | 0.1405 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 194 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476959 -1996.7785 -1996.7785 8948.1072 -1998.5957 1954.486 26888.431 -1996.7785 0 1477000 -1996.8938 -1996.8938 -2240.7987 -2943.5799 -4794.6696 1015.8535 -1996.8938 0 1477100 -1996.8977 -1996.8977 -292.21505 -439.78054 69.196727 -506.06134 -1996.8977 0 1477200 -1996.898 -1996.898 5.9469133 15.141602 -3.4577768 6.1569146 -1996.898 0 1477300 -1996.898 -1996.898 -1.0526057 6.0077973 0.19734034 -9.3629547 -1996.898 0 1477400 -1996.898 -1996.898 -1.1793746 -12.643336 30.014179 -20.908967 -1996.898 0 1477500 -1996.898 -1996.898 -1.7735022 -2.4975835 -2.2137142 -0.60920897 -1996.898 0 1477600 -1996.898 -1996.898 -0.020874663 -0.022802169 -0.030709147 -0.0091126736 -1996.898 0 1477700 -1996.898 -1996.898 -5.2764008e-05 -9.7130641e-05 -4.9555569e-05 -1.1605814e-05 -1996.898 0 1477800 -1996.898 -1996.898 2.7403784e-07 1.8854675e-07 2.2488739e-07 4.0867937e-07 -1996.898 0 1477844 -1996.898 -1996.898 3.632456e-08 7.7021367e-08 4.8942823e-08 -1.6990511e-08 -1996.898 0 Loop time of 1.75928 on 1 procs for 885 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 = -1996.77847039 -1996.89802499 -1996.89802499 Force two-norm initial, final = 20.5085 1.06822e-10 Force max component initial, final = 19.3528 5.54673e-11 Final line search alpha, max atom move = 1 5.54673e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3075 | 1.3075 | 1.3075 | 0.0 | 74.32 Neigh | 0.20195 | 0.20195 | 0.20195 | 0.0 | 11.48 Comm | 0.070584 | 0.070584 | 0.070584 | 0.0 | 4.01 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.06 Other | | 0.178 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 190 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477844 -1997.4798 -1997.4798 -4143.5949 -869.32999 822.18633 -12383.641 -1997.4798 0 1477900 -1997.5091 -1997.5091 -109.21059 -79.616971 -255.09139 7.0766083 -1997.5091 0 1478000 -1997.5099 -1997.5099 -11.600654 -30.496498 -30.933983 26.628519 -1997.5099 0 1478100 -1997.5099 -1997.5099 -5.0555854 -9.874518 -12.094713 6.802475 -1997.5099 0 1478200 -1997.5099 -1997.5099 -3.4936509 -2.7330978 -3.1207969 -4.6270579 -1997.5099 0 1478300 -1997.5099 -1997.5099 -0.7349956 -0.072705484 -0.7395294 -1.3927519 -1997.5099 0 1478400 -1997.5099 -1997.5099 0.06697734 0.87229199 -0.24411408 -0.4272459 -1997.5099 0 1478500 -1997.5099 -1997.5099 0.083325027 0.050380457 0.10103062 0.098564004 -1997.5099 0 1478600 -1997.5099 -1997.5099 -0.00034719281 -0.00036199005 -0.00031942785 -0.00036016054 -1997.5099 0 1478700 -1997.5099 -1997.5099 2.4932025e-06 3.7480947e-06 6.9623507e-07 3.0352778e-06 -1997.5099 0 1478800 -1997.5099 -1997.5099 5.4010669e-08 -2.6964727e-07 -2.0927376e-07 6.4095304e-07 -1997.5099 0 1478844 -1997.5099 -1997.5099 9.2010242e-08 -5.2746089e-08 1.5131639e-07 1.7746042e-07 -1997.5099 0 Loop time of 2.31619 on 1 procs for 1000 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 = -1997.47975785 -1997.50986256 -1997.50986256 Force two-norm initial, final = 9.43237 1.82047e-10 Force max component initial, final = 8.91706 1.27787e-10 Final line search alpha, max atom move = 1 1.27787e-10 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.755 | 1.755 | 1.755 | 0.0 | 75.77 Neigh | 0.23004 | 0.23004 | 0.23004 | 0.0 | 9.93 Comm | 0.11694 | 0.11694 | 0.11694 | 0.0 | 5.05 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.05 Other | | 0.2129 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 186 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478844 -1996.3374 -1996.3374 8125.7802 -2600.3428 2246.738 24730.945 -1996.3374 0 1478900 -1996.4354 -1996.4354 -275.04221 2361.137 -2446.5065 -739.75706 -1996.4354 0 1479000 -1996.4395 -1996.4395 -56.716251 28.430444 -128.49858 -70.080616 -1996.4395 0 1479100 -1996.4396 -1996.4396 27.32689 -94.387484 16.630984 159.73717 -1996.4396 0 1479200 -1996.4396 -1996.4396 7.1862303 -4.1135486 8.1343352 17.537904 -1996.4396 0 1479300 -1996.4396 -1996.4396 -7.2966916 -15.903583 -6.2608707 0.27437845 -1996.4396 0 1479338 -1996.4396 -1996.4396 -0.34289876 -0.2411447 -0.41579698 -0.3717546 -1996.4396 0 Loop time of 1.51821 on 1 procs for 494 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 = -1996.33744252 -1996.43957103 -1996.43957103 Force two-norm initial, final = 18.9349 0.000660693 Force max component initial, final = 17.8037 0.00029944 Final line search alpha, max atom move = 1 0.00029944 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0116 | 1.0116 | 1.0116 | 0.0 | 66.63 Neigh | 0.31774 | 0.31774 | 0.31774 | 0.0 | 20.93 Comm | 0.068646 | 0.068646 | 0.068646 | 0.0 | 4.52 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.04 Other | | 0.1195 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 179 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479338 -1995.3948 -1995.3948 7412.7279 -2347.8903 1998.2138 22587.86 -1995.3948 0 1479400 -1995.4765 -1995.4765 4.4737267 1155.0259 -883.60921 -257.99549 -1995.4765 0 1479500 -1995.4789 -1995.4789 5.5833889 -34.785956 39.903448 11.632675 -1995.4789 0 1479600 -1995.4789 -1995.4789 -15.193268 -17.833399 -17.782294 -9.9641117 -1995.4789 0 1479700 -1995.4789 -1995.4789 -41.694129 -54.105012 -59.534016 -11.44336 -1995.4789 0 1479800 -1995.4789 -1995.4789 2.7919202 -1.5021602 11.997191 -2.1192701 -1995.4789 0 1479900 -1995.4789 -1995.4789 -0.0061345807 0.035053193 -0.17168418 0.11822725 -1995.4789 0 1480000 -1995.4789 -1995.4789 -0.09875806 -0.12581382 -0.094907858 -0.075552503 -1995.4789 0 1480100 -1995.4789 -1995.4789 -0.0042347242 -0.0077980602 -0.0036215229 -0.0012845895 -1995.4789 0 1480200 -1995.4789 -1995.4789 2.3634092e-05 2.0018371e-05 2.6762169e-05 2.4121735e-05 -1995.4789 0 1480300 -1995.4789 -1995.4789 -1.5075872e-07 -7.8726866e-08 -2.9352414e-07 -8.0025166e-08 -1995.4789 0 1480337 -1995.4789 -1995.4789 -2.4879988e-08 3.2593313e-08 -1.4396866e-07 3.6735379e-08 -1995.4789 0 Loop time of 2.50299 on 1 procs for 999 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.39479341 -1995.47893383 -1995.47893383 Force two-norm initial, final = 17.2726 1.11766e-10 Force max component initial, final = 16.2678 1.03722e-10 Final line search alpha, max atom move = 1 1.03722e-10 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9027 | 1.9027 | 1.9027 | 0.0 | 76.02 Neigh | 0.21706 | 0.21706 | 0.21706 | 0.0 | 8.67 Comm | 0.094612 | 0.094612 | 0.094612 | 0.0 | 3.78 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.012525 | 0.012525 | 0.012525 | 0.0 | 0.50 Other | | 0.2758 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 172 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480337 -1994.5952 -1994.5952 6404.8833 -1999.9986 1698.2368 19516.412 -1994.5952 0 1480400 -1994.6568 -1994.6568 1428.6623 342.7317 1005.0214 2938.2338 -1994.6568 0 1480500 -1994.658 -1994.658 -7.4488254 6.3994384 -1.7572476 -26.988667 -1994.658 0 1480600 -1994.658 -1994.658 -0.59976765 0.30673194 -3.6772447 1.5712098 -1994.658 0 1480700 -1994.658 -1994.658 0.74842359 1.9871144 1.1881578 -0.93000146 -1994.658 0 1480800 -1994.658 -1994.658 -0.1840897 0.32221035 -0.66110484 -0.21337462 -1994.658 0 1480900 -1994.658 -1994.658 0.080037744 0.25115218 -0.13252411 0.12148516 -1994.658 0 1481000 -1994.658 -1994.658 0.070062434 0.037571508 0.063128276 0.10948752 -1994.658 0 1481100 -1994.658 -1994.658 -2.2101459e-06 -9.9044301e-06 2.5601897e-06 7.1380259e-07 -1994.658 0 1481140 -1994.658 -1994.658 5.9836431e-06 1.0663965e-05 2.5317395e-07 7.0337907e-06 -1994.658 0 Loop time of 2.18353 on 1 procs for 803 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.59524526 -1994.65797875 -1994.65797875 Force two-norm initial, final = 14.9073 9.38326e-09 Force max component initial, final = 14.0612 7.68629e-09 Final line search alpha, max atom move = 1 7.68629e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6379 | 1.6379 | 1.6379 | 0.0 | 75.01 Neigh | 0.19859 | 0.19859 | 0.19859 | 0.0 | 9.09 Comm | 0.089237 | 0.089237 | 0.089237 | 0.0 | 4.09 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.05 Other | | 0.2564 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 130 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481140 -1993.9487 -1993.9487 5157.8001 -1751.7826 1326.9216 15898.261 -1993.9487 0 1481200 -1993.9898 -1993.9898 -645.14199 -794.62902 -1284.1158 143.3189 -1993.9898 0 1481300 -1993.9907 -1993.9907 -46.033089 -78.496518 -48.778193 -10.824554 -1993.9907 0 1481400 -1993.9907 -1993.9907 -19.698164 -36.255549 -22.576721 -0.26222094 -1993.9907 0 1481500 -1993.9907 -1993.9907 2.2900661 5.6796921 0.28594562 0.90456064 -1993.9907 0 1481600 -1993.9907 -1993.9907 -0.24663617 -0.34263407 -0.32321776 -0.074056679 -1993.9907 0 1481700 -1993.9907 -1993.9907 0.00010590676 -0.025400876 -0.0057391526 0.031457748 -1993.9907 0 1481800 -1993.9907 -1993.9907 -7.1527612e-05 -0.0007362825 -0.0007831291 0.0013048288 -1993.9907 0 1481900 -1993.9907 -1993.9907 -1.2720617e-07 3.5500721e-07 5.493947e-07 -1.2860204e-06 -1993.9907 0 1481924 -1993.9907 -1993.9907 1.3208445e-07 1.4454602e-07 1.4462841e-07 1.0707892e-07 -1993.9907 0 Loop time of 1.87779 on 1 procs for 784 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 = -1993.94871332 -1993.99074805 -1993.99074805 Force two-norm initial, final = 12.1444 2.46477e-10 Force max component initial, final = 11.4584 1.04266e-10 Final line search alpha, max atom move = 1 1.04266e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3033 | 1.3033 | 1.3033 | 0.0 | 69.40 Neigh | 0.31356 | 0.31356 | 0.31356 | 0.0 | 16.70 Comm | 0.083344 | 0.083344 | 0.083344 | 0.0 | 4.44 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.04 Other | | 0.1766 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 162 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 : 1481924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481924 -1993.4568 -1993.4568 3963.3259 -1380.5242 1024.3326 12246.169 -1993.4568 0 1482000 -1993.4811 -1993.4811 269.02761 252.52105 -262.48747 817.04924 -1993.4811 0 1482100 -1993.4817 -1993.4817 -9.3131213 -7.7801382 1.5443864 -21.703612 -1993.4817 0 1482200 -1993.4817 -1993.4817 1.3009715 3.6915259 0.30752258 -0.096134102 -1993.4817 0 1482300 -1993.4817 -1993.4817 -0.029270211 0.17381446 -0.15455171 -0.10707339 -1993.4817 0 1482400 -1993.4817 -1993.4817 0.002052373 0.0015714296 0.0057032856 -0.0011175961 -1993.4817 0 1482500 -1993.4817 -1993.4817 0.0003314309 0.00034900017 0.00036336406 0.00028192847 -1993.4817 0 1482557 -1993.4817 -1993.4817 -6.9266094e-05 -0.00010487194 -0.00011198111 9.0547633e-06 -1993.4817 0 Loop time of 1.70628 on 1 procs for 633 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 = -1993.45680734 -1993.48167132 -1993.48167132 Force two-norm initial, final = 9.3467 1.11934e-07 Force max component initial, final = 8.82878 8.07485e-08 Final line search alpha, max atom move = 1 8.07485e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1907 | 1.1907 | 1.1907 | 0.0 | 69.78 Neigh | 0.29111 | 0.29111 | 0.29111 | 0.0 | 17.06 Comm | 0.073371 | 0.073371 | 0.073371 | 0.0 | 4.30 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.04 Other | | 0.1503 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 157 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482557 -1993.1182 -1993.1182 2686.6878 -1064.3548 715.92407 8408.4942 -1993.1182 0 1482600 -1993.1296 -1993.1296 72.110073 -280.59115 -96.680537 593.60191 -1993.1296 0 1482700 -1993.1302 -1993.1302 3.4633055 -22.483942 15.911799 16.96206 -1993.1302 0 1482800 -1993.1302 -1993.1302 -15.021084 -37.526777 -7.6453974 0.10892386 -1993.1302 0 1482900 -1993.1302 -1993.1302 0.27706696 -4.5352809 1.0187478 4.347734 -1993.1302 0 1483000 -1993.1302 -1993.1302 -0.020873388 -0.049492036 -0.090351639 0.07722351 -1993.1302 0 1483100 -1993.1302 -1993.1302 -0.0066458217 -0.0053168334 -0.0057160906 -0.0089045413 -1993.1302 0 1483200 -1993.1302 -1993.1302 1.4330252e-06 -3.4263937e-06 5.8033529e-06 1.9221163e-06 -1993.1302 0 1483300 -1993.1302 -1993.1302 -2.1088005e-07 -2.6495133e-07 -1.9414484e-07 -1.7354398e-07 -1993.1302 0 1483360 -1993.1302 -1993.1302 2.2978441e-08 4.5642351e-08 -5.2579882e-09 2.8550961e-08 -1993.1302 0 Loop time of 2.13554 on 1 procs for 803 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 = -1993.11824574 -1993.13015452 -1993.13015452 Force two-norm initial, final = 6.42632 4.50505e-11 Force max component initial, final = 6.06342 3.29188e-11 Final line search alpha, max atom move = 1 3.29188e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7127 | 1.7127 | 1.7127 | 0.0 | 80.20 Neigh | 0.16009 | 0.16009 | 0.16009 | 0.0 | 7.50 Comm | 0.05267 | 0.05267 | 0.05267 | 0.0 | 2.47 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.04 Other | | 0.2091 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 125 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483360 -1992.9315 -1992.9315 1524.5225 -443.27016 381.13847 4635.6992 -1992.9315 0 1483400 -1992.9351 -1992.9351 -81.074574 -55.419474 -112.99203 -74.812218 -1992.9351 0 1483500 -1992.9352 -1992.9352 -15.465081 95.656 -66.764008 -75.287235 -1992.9352 0 1483600 -1992.9352 -1992.9352 -1.3848094 -5.4486279 -1.9671057 3.2613054 -1992.9352 0 1483700 -1992.9352 -1992.9352 0.57494722 1.1584695 0.36269728 0.20367489 -1992.9352 0 1483800 -1992.9352 -1992.9352 -0.010399158 0.0074229151 -0.03972927 0.0011088809 -1992.9352 0 1483900 -1992.9352 -1992.9352 0.0031314994 0.018359483 0.007702393 -0.016667378 -1992.9352 0 1484000 -1992.9352 -1992.9352 4.1281463e-05 -0.00026388029 0.00024774079 0.00013998389 -1992.9352 0 1484100 -1992.9352 -1992.9352 -1.1792607e-06 4.390025e-06 -4.3750536e-06 -3.5527536e-06 -1992.9352 0 1484200 -1992.9352 -1992.9352 3.4658756e-08 4.5048493e-08 2.6974717e-08 3.1953057e-08 -1992.9352 0 Loop time of 2.37853 on 1 procs for 840 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 = -1992.93152005 -1992.93521857 -1992.93521857 Force two-norm initial, final = 3.53173 5.50654e-11 Force max component initial, final = 3.34336 3.2493e-11 Final line search alpha, max atom move = 1 3.2493e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9168 | 1.9168 | 1.9168 | 0.0 | 80.59 Neigh | 0.13866 | 0.13866 | 0.13866 | 0.0 | 5.83 Comm | 0.08483 | 0.08483 | 0.08483 | 0.0 | 3.57 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.04 Other | | 0.2371 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484200 -1992.8947 -1992.8947 350.49114 -59.672504 129.50553 981.64039 -1992.8947 0 1484300 -1992.8949 -1992.8949 -0.081505402 -1.6371065 -1.4084626 2.8010528 -1992.8949 0 1484400 -1992.8949 -1992.8949 0.16561239 1.3333554 -0.35555858 -0.48095963 -1992.8949 0 1484500 -1992.8949 -1992.8949 0.91184447 0.082046934 1.2015569 1.4519296 -1992.8949 0 1484556 -1992.8949 -1992.8949 0.2121769 -0.34231923 -0.22299751 1.2018474 -1992.8949 0 Loop time of 0.794235 on 1 procs for 356 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 = -1992.89474261 -1992.89490835 -1992.89490835 Force two-norm initial, final = 0.748598 0.000943676 Force max component initial, final = 0.708043 0.000866877 Final line search alpha, max atom move = 1 0.000866877 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58257 | 0.58257 | 0.58257 | 0.0 | 73.35 Neigh | 0.067451 | 0.067451 | 0.067451 | 0.0 | 8.49 Comm | 0.03782 | 0.03782 | 0.03782 | 0.0 | 4.76 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.04 Other | | 0.106 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 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 : 1484556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484556 -1993.0087 -1993.0087 -862.60899 325.33406 -233.51691 -2679.6441 -1993.0087 0 1484600 -1993.0098 -1993.0098 128.57521 132.0051 146.40953 107.31099 -1993.0098 0 1484700 -1993.0099 -1993.0099 -46.658279 7.4862736 -77.516521 -69.944589 -1993.0099 0 1484800 -1993.0099 -1993.0099 -0.41970199 -0.57242247 -1.0475954 0.3609119 -1993.0099 0 1484900 -1993.0099 -1993.0099 0.020257823 -0.22326108 0.12801911 0.15601544 -1993.0099 0 1484963 -1993.0099 -1993.0099 -0.002955173 0.037985358 -0.017902378 -0.0289485 -1993.0099 0 Loop time of 1.0535 on 1 procs for 407 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 = -1993.00866345 -1993.00989994 -1993.00989994 Force two-norm initial, final = 2.04296 6.47463e-05 Force max component initial, final = 1.93283 2.73973e-05 Final line search alpha, max atom move = 1 2.73973e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69596 | 0.69596 | 0.69596 | 0.0 | 66.06 Neigh | 0.20667 | 0.20667 | 0.20667 | 0.0 | 19.62 Comm | 0.069444 | 0.069444 | 0.069444 | 0.0 | 6.59 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.04 Other | | 0.08095 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 152 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484963 -1993.2732 -1993.2732 -1932.157 760.23754 -489.1387 -6067.5698 -1993.2732 0 1485000 -1993.2794 -1993.2794 -85.200304 -98.227784 -96.934565 -60.438564 -1993.2794 0 1485100 -1993.2799 -1993.2799 14.782835 45.411825 -2.5470049 1.4836835 -1993.2799 0 1485200 -1993.2799 -1993.2799 -23.020766 -33.278644 -9.0412117 -26.742442 -1993.2799 0 1485300 -1993.2799 -1993.2799 -1.5452361 -2.2054094 -2.482203 0.051904211 -1993.2799 0 1485400 -1993.2799 -1993.2799 -0.049990811 -0.32392854 -0.28175907 0.45571518 -1993.2799 0 1485500 -1993.2799 -1993.2799 -0.049803497 -0.033424064 -0.071285161 -0.044701267 -1993.2799 0 1485600 -1993.2799 -1993.2799 0.009273295 0.032027285 -0.049673281 0.045465881 -1993.2799 0 1485700 -1993.2799 -1993.2799 -9.7835882e-07 -6.8658427e-06 -2.7307441e-07 4.2038407e-06 -1993.2799 0 1485800 -1993.2799 -1993.2799 5.4563259e-08 9.2629862e-08 7.5015275e-07 -6.7909283e-07 -1993.2799 0 1485845 -1993.2799 -1993.2799 -1.3198295e-08 -3.6385108e-09 -2.1835435e-08 -1.4120938e-08 -1993.2799 0 Loop time of 1.88257 on 1 procs for 882 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.27317549 -1993.27988129 -1993.27988129 Force two-norm initial, final = 4.63632 5.43532e-11 Force max component initial, final = 4.37631 1.57474e-11 Final line search alpha, max atom move = 1 1.57474e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4805 | 1.4805 | 1.4805 | 0.0 | 78.64 Neigh | 0.15709 | 0.15709 | 0.15709 | 0.0 | 8.34 Comm | 0.082809 | 0.082809 | 0.082809 | 0.0 | 4.40 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.05 Other | | 0.161 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 150 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485845 -1993.69 -1993.69 -3106.9656 1036.2977 -841.91518 -9515.2793 -1993.69 0 1485900 -1993.7058 -1993.7058 181.46578 -104.43611 442.61833 206.2151 -1993.7058 0 1486000 -1993.7066 -1993.7066 -56.1476 -139.41584 5.0355441 -34.062504 -1993.7066 0 1486100 -1993.7066 -1993.7066 7.0250771 5.6029321 10.52303 4.9492686 -1993.7066 0 1486200 -1993.7066 -1993.7066 -1.4483996 -2.0514457 0.77840331 -3.0721565 -1993.7066 0 1486300 -1993.7066 -1993.7066 0.00090541694 -0.026625784 0.037690528 -0.0083484936 -1993.7066 0 1486400 -1993.7066 -1993.7066 0.0013178333 0.00077479697 -3.2867057e-05 0.0032115699 -1993.7066 0 1486500 -1993.7066 -1993.7066 0.00011173722 0.00016797462 7.9740891e-05 8.7496132e-05 -1993.7066 0 1486600 -1993.7066 -1993.7066 -1.3722454e-06 5.0278151e-07 -1.9417292e-06 -2.6777887e-06 -1993.7066 0 1486699 -1993.7066 -1993.7066 -4.6193431e-08 -6.7758551e-08 -3.9611588e-08 -3.1210155e-08 -1993.7066 0 Loop time of 2.27393 on 1 procs for 854 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 = -1993.6899806 -1993.70659373 -1993.70659373 Force two-norm initial, final = 7.25812 8.48159e-11 Force max component initial, final = 6.86219 4.88554e-11 Final line search alpha, max atom move = 1 4.88554e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.766 | 1.766 | 1.766 | 0.0 | 77.66 Neigh | 0.23715 | 0.23715 | 0.23715 | 0.0 | 10.43 Comm | 0.057987 | 0.057987 | 0.057987 | 0.0 | 2.55 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.04 Other | | 0.2117 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62474 ave 62474 max 62474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62474 Ave neighs/atom = 538.569 Neighbor list builds = 144 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486699 -1994.2604 -1994.2604 -4155.2175 1330.8723 -1061.5027 -12735.022 -1994.2604 0 1486700 -1994.2619 -1994.2619 2081.6522 3257.4782 2430.8766 556.60167 -1994.2619 0 1486800 -1994.2904 -1994.2904 -601.2588 -727.88215 -1016.4233 -59.470893 -1994.2904 0 1486900 -1994.2909 -1994.2909 2.7045766 4.7987934 -4.9147056 8.2296419 -1994.2909 0 1487000 -1994.2909 -1994.2909 -26.251703 -25.628568 -55.773711 2.6471701 -1994.2909 0 1487100 -1994.2909 -1994.2909 3.472057 -0.031926573 4.3371215 6.1109762 -1994.2909 0 1487200 -1994.2909 -1994.2909 -0.5199699 -0.049146559 -0.32737494 -1.1833882 -1994.2909 0 1487300 -1994.2909 -1994.2909 0.026092353 -0.04420293 0.057577372 0.064902616 -1994.2909 0 1487308 -1994.2909 -1994.2909 0.043670151 -0.1067481 0.30796346 -0.070204904 -1994.2909 0 Loop time of 1.49674 on 1 procs for 609 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 = -1994.260382 -1994.29089824 -1994.29089824 Force two-norm initial, final = 9.71 0.000256495 Force max component initial, final = 9.18241 0.000222 Final line search alpha, max atom move = 1 0.000222 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99529 | 0.99529 | 0.99529 | 0.0 | 66.50 Neigh | 0.30746 | 0.30746 | 0.30746 | 0.0 | 20.54 Comm | 0.071982 | 0.071982 | 0.071982 | 0.0 | 4.81 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.05 Other | | 0.1211 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 202 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487308 -1994.9853 -1994.9853 -5108.1315 1624.6039 -1311.9099 -15637.089 -1994.9853 0 1487400 -1995.0323 -1995.0323 307.9715 842.47475 247.02613 -165.58638 -1995.0323 0 1487500 -1995.0326 -1995.0326 -6.3237923 9.6377022 -3.4300307 -25.179048 -1995.0326 0 1487600 -1995.0326 -1995.0326 1.8982529 6.2813259 -2.3682717 1.7817045 -1995.0326 0 1487700 -1995.0326 -1995.0326 -0.19253914 -2.4677875 0.19113534 1.6990347 -1995.0326 0 1487800 -1995.0326 -1995.0326 0.085034341 0.15595675 -0.11315919 0.21230546 -1995.0326 0 1487900 -1995.0326 -1995.0326 -0.035634202 -0.070608542 0.071969319 -0.10826338 -1995.0326 0 1488000 -1995.0326 -1995.0326 0.0039940843 -0.024136359 0.0046458392 0.031472773 -1995.0326 0 1488100 -1995.0326 -1995.0326 0.00025012806 0.00031713015 0.00024693479 0.00018631923 -1995.0326 0 1488200 -1995.0326 -1995.0326 -1.3908658e-07 -6.5005319e-07 1.2092322e-08 2.2070113e-07 -1995.0326 0 1488295 -1995.0326 -1995.0326 -1.5229258e-07 9.9517853e-10 -2.8759851e-07 -1.702744e-07 -1995.0326 0 Loop time of 1.86135 on 1 procs for 987 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 = -1994.98530744 -1995.03263824 -1995.03263824 Force two-norm initial, final = 11.9334 3.00452e-10 Force max component initial, final = 11.272 2.07256e-10 Final line search alpha, max atom move = 1 2.07256e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3813 | 1.3813 | 1.3813 | 0.0 | 74.21 Neigh | 0.23474 | 0.23474 | 0.23474 | 0.0 | 12.61 Comm | 0.078297 | 0.078297 | 0.078297 | 0.0 | 4.21 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.05 Other | | 0.1658 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 200 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488295 -1995.8569 -1995.8569 -5961.0224 1871.3058 -1533.3721 -18221.001 -1995.8569 0 1488300 -1995.8996 -1995.8996 -6732.9944 -2771.1339 -4848.6971 -12579.152 -1995.8996 0 1488400 -1995.9226 -1995.9226 -191.69476 303.66669 -513.10976 -365.64122 -1995.9226 0 1488500 -1995.9229 -1995.9229 -84.94362 15.654421 -174.62119 -95.864091 -1995.9229 0 1488600 -1995.9229 -1995.9229 -15.737529 3.9622413 -22.807896 -28.366931 -1995.9229 0 1488700 -1995.9229 -1995.9229 0.087765254 -0.9531258 1.847 -0.6305784 -1995.9229 0 1488800 -1995.9229 -1995.9229 0.33764939 1.0156437 -0.3505337 0.3478382 -1995.9229 0 1488900 -1995.9229 -1995.9229 0.13653202 -0.13364808 0.66608172 -0.12283757 -1995.9229 0 1489000 -1995.9229 -1995.9229 -0.036593967 -0.023386326 -0.027944333 -0.058451242 -1995.9229 0 1489100 -1995.9229 -1995.9229 8.1478627e-05 0.00077344588 0.00010799635 -0.00063700635 -1995.9229 0 1489200 -1995.9229 -1995.9229 9.9306344e-06 4.6428938e-06 1.7965226e-05 7.1837832e-06 -1995.9229 0 1489278 -1995.9229 -1995.9229 7.4093407e-09 -1.0771757e-06 -8.8556259e-07 1.9849663e-06 -1995.9229 0 Loop time of 3.20865 on 1 procs for 983 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 = -1995.85685493 -1995.92290909 -1995.92290909 Force two-norm initial, final = 13.9147 1.75155e-09 Force max component initial, final = 13.1304 1.43044e-09 Final line search alpha, max atom move = 1 1.43044e-09 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3947 | 2.3947 | 2.3947 | 0.0 | 74.63 Neigh | 0.34023 | 0.34023 | 0.34023 | 0.0 | 10.60 Comm | 0.13852 | 0.13852 | 0.13852 | 0.0 | 4.32 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.04 Other | | 0.3338 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 184 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489278 -1996.8567 -1996.8567 -6641.8988 2003.1585 -1701.8123 -20227.042 -1996.8567 0 1489300 -1996.9301 -1996.9301 249.94437 1507.939 182.0838 -940.18975 -1996.9301 0 1489400 -1996.9403 -1996.9403 226.73413 836.13968 -401.6871 245.74982 -1996.9403 0 1489500 -1996.9404 -1996.9404 -62.990888 -48.37502 -100.74832 -39.849322 -1996.9404 0 1489600 -1996.9404 -1996.9404 52.430082 153.79454 18.954148 -15.45844 -1996.9404 0 1489700 -1996.9404 -1996.9404 0.67495443 -10.872575 5.7574418 7.1399968 -1996.9404 0 1489800 -1996.9404 -1996.9404 -0.039934007 -0.015476883 -0.018982566 -0.085342571 -1996.9404 0 1489900 -1996.9404 -1996.9404 -0.014530273 -0.011477255 -0.016023791 -0.016089773 -1996.9404 0 1490000 -1996.9404 -1996.9404 1.0690303e-05 0.00074562562 -0.00068813739 -2.5417313e-05 -1996.9404 0 1490100 -1996.9404 -1996.9404 4.127765e-07 -9.4865229e-07 2.6654152e-06 -4.7843345e-07 -1996.9404 0 Loop time of 2.83948 on 1 procs for 822 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 = -1996.85669176 -1996.94043591 -1996.94043591 Force two-norm initial, final = 15.4541 2.07757e-09 Force max component initial, final = 14.5706 1.91935e-09 Final line search alpha, max atom move = 1 1.91935e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1743 | 2.1743 | 2.1743 | 0.0 | 76.57 Neigh | 0.36115 | 0.36115 | 0.36115 | 0.0 | 12.72 Comm | 0.087925 | 0.087925 | 0.087925 | 0.0 | 3.10 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.03 Other | | 0.215 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 Neighbor list builds = 198 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490100 -1997.9463 -1997.9463 -7051.2281 2024.3196 -1807.0632 -21370.941 -1997.9463 0 1490200 -1998.04 -1998.04 -107.72195 244.70913 -289.00895 -278.86602 -1998.04 0 1490300 -1998.0412 -1998.0412 -77.260344 -39.922815 -75.112521 -116.7457 -1998.0412 0 1490400 -1998.0412 -1998.0412 1.5235775 37.752998 14.084256 -47.266522 -1998.0412 0 1490500 -1998.0412 -1998.0412 -1.2873607 0.4529855 -2.8243728 -1.4906948 -1998.0412 0 1490600 -1998.0412 -1998.0412 0.6308799 0.82816805 1.8814693 -0.8169976 -1998.0412 0 1490700 -1998.0412 -1998.0412 1.2124284 0.23097083 1.5776847 1.8286296 -1998.0412 0 1490800 -1998.0412 -1998.0412 0.60437594 0.94819287 -0.00085477231 0.86578972 -1998.0412 0 1490900 -1998.0412 -1998.0412 0.063815843 0.16640919 -0.19885962 0.22389795 -1998.0412 0 1491000 -1998.0412 -1998.0412 0.022693156 0.016556657 0.0036984257 0.047824385 -1998.0412 0 1491100 -1998.0412 -1998.0412 0.00018520248 0.00023021423 0.00032834286 -2.9496414e-06 -1998.0412 0 1491200 -1998.0412 -1998.0412 -1.2326121e-06 -8.9789198e-06 -7.4500653e-06 1.2731149e-05 -1998.0412 0 1491232 -1998.0412 -1998.0412 5.201797e-08 1.2150554e-08 -3.5308276e-08 1.7921163e-07 -1998.0412 0 Loop time of 3.79646 on 1 procs for 1132 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 = -1997.94630701 -1998.04124331 -1998.04124331 Force two-norm initial, final = 16.332 1.47611e-10 Force max component initial, final = 15.3883 1.29049e-10 Final line search alpha, max atom move = 1 1.29049e-10 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9952 | 2.9952 | 2.9952 | 0.0 | 78.89 Neigh | 0.37508 | 0.37508 | 0.37508 | 0.0 | 9.88 Comm | 0.17317 | 0.17317 | 0.17317 | 0.0 | 4.56 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.03 Other | | 0.2516 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 196 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491232 -1999.0492 -1999.0492 -7135.9233 1795.603 -2100.9691 -21102.404 -1999.0492 0 1491300 -1999.14 -1999.14 -260.95347 192.49372 -267.55732 -707.79683 -1999.14 0 1491400 -1999.1425 -1999.1425 -449.29119 -608.13844 -515.78533 -223.94982 -1999.1425 0 1491500 -1999.1426 -1999.1426 -18.797393 -44.699976 21.510724 -33.202927 -1999.1426 0 1491600 -1999.1426 -1999.1426 -13.889129 -5.1139446 -21.847086 -14.706357 -1999.1426 0 1491700 -1999.1426 -1999.1426 -3.1233676 -1.665666 -1.1606359 -6.5438011 -1999.1426 0 1491800 -1999.1426 -1999.1426 0.011468539 0.005231572 0.013254579 0.015919467 -1999.1426 0 1491900 -1999.1426 -1999.1426 0.0001052744 9.3599799e-05 -3.1759434e-05 0.00025398285 -1999.1426 0 1492000 -1999.1426 -1999.1426 4.6005004e-07 4.3038927e-07 5.2024244e-07 4.2951841e-07 -1999.1426 0 1492100 -1999.1426 -1999.1426 -8.3105281e-09 6.6784338e-08 -3.2291544e-08 -5.9424377e-08 -1999.1426 0 1492151 -1999.1426 -1999.1426 -2.7430866e-08 -2.7604013e-08 -3.1980832e-08 -2.2707753e-08 -1999.1426 0 Loop time of 3.18968 on 1 procs for 919 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 = -1999.04923866 -1999.14256864 -1999.14256864 Force two-norm initial, final = 16.1394 3.91544e-11 Force max component initial, final = 15.1885 2.30106e-11 Final line search alpha, max atom move = 1 2.30106e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.366 | 2.366 | 2.366 | 0.0 | 74.18 Neigh | 0.41256 | 0.41256 | 0.41256 | 0.0 | 12.93 Comm | 0.17004 | 0.17004 | 0.17004 | 0.0 | 5.33 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.03 Other | | 0.2399 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 202 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492151 -2000.0394 -2000.0394 -6241.7626 1533.03 -1835.787 -18422.531 -2000.0394 0 1492200 -2000.108 -2000.108 -68.470802 -321.60384 -820.81117 937.00261 -2000.108 0 1492300 -2000.1111 -2000.1111 13.802321 44.981214 16.870845 -20.445095 -2000.1111 0 1492400 -2000.1111 -2000.1111 -12.989369 -15.946545 -9.9484095 -13.073154 -2000.1111 0 1492500 -2000.1111 -2000.1111 -0.30514798 -1.2123658 0.29395966 0.002962189 -2000.1111 0 1492600 -2000.1111 -2000.1111 -0.17575466 0.57871341 -0.46017782 -0.64579957 -2000.1111 0 1492700 -2000.1111 -2000.1111 -0.058859499 0.26417838 -0.37161707 -0.069139812 -2000.1111 0 1492800 -2000.1111 -2000.1111 -0.021833067 0.17121088 -0.28051055 0.043800468 -2000.1111 0 1492900 -2000.1111 -2000.1111 0.006085224 0.0045250695 0.01492047 -0.0011898676 -2000.1111 0 1493000 -2000.1111 -2000.1111 0.0017470914 0.0021078271 0.00053582613 0.0025976209 -2000.1111 0 1493100 -2000.1111 -2000.1111 3.6412587e-07 7.5482259e-07 -7.8756404e-06 8.2131954e-06 -2000.1111 0 1493200 -2000.1111 -2000.1111 -1.0311375e-06 1.7752441e-06 -3.6779271e-06 -1.1907296e-06 -2000.1111 0 1493221 -2000.1111 -2000.1111 -5.872829e-08 -7.3705679e-08 3.8826931e-09 -1.0636188e-07 -2000.1111 0 Loop time of 3.61049 on 1 procs for 1070 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 = -2000.03942826 -2000.11113025 -2000.11113025 Force two-norm initial, final = 14.0999 1.33541e-10 Force max component initial, final = 13.2542 7.65282e-11 Final line search alpha, max atom move = 1 7.65282e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7446 | 2.7446 | 2.7446 | 0.0 | 76.02 Neigh | 0.44541 | 0.44541 | 0.44541 | 0.0 | 12.34 Comm | 0.11697 | 0.11697 | 0.11697 | 0.0 | 3.24 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.03 Other | | 0.3021 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 186 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493221 -2000.7431 -2000.7431 -4291.3129 1142.9955 -1326.4386 -12690.496 -2000.7431 0 1493300 -2000.7765 -2000.7765 213.61376 430.07845 0.93672525 209.82611 -2000.7765 0 1493400 -2000.7769 -2000.7769 -17.242368 33.604765 -14.293055 -71.038815 -2000.7769 0 1493500 -2000.7769 -2000.7769 1.7663885 -4.797061 2.3610254 7.735201 -2000.7769 0 1493600 -2000.7769 -2000.7769 1.7910096 3.9665599 -2.07795 3.4844189 -2000.7769 0 1493700 -2000.7769 -2000.7769 0.12936825 0.17200414 0.056691721 0.1594089 -2000.7769 0 1493800 -2000.7769 -2000.7769 0.035470024 0.0059211341 0.077455654 0.023033285 -2000.7769 0 1493900 -2000.7769 -2000.7769 0.0066955884 0.002624117 0.022241933 -0.0047792844 -2000.7769 0 1493985 -2000.7769 -2000.7769 4.19633e-06 -1.6406748e-05 1.9894789e-05 9.1009492e-06 -2000.7769 0 Loop time of 2.56353 on 1 procs for 764 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 = -2000.7430693 -2000.77692081 -2000.77692081 Force two-norm initial, final = 9.73404 4.04139e-08 Force max component initial, final = 9.12708 1.4306e-08 Final line search alpha, max atom move = 1 1.4306e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0328 | 2.0328 | 2.0328 | 0.0 | 79.30 Neigh | 0.26563 | 0.26563 | 0.26563 | 0.0 | 10.36 Comm | 0.081462 | 0.081462 | 0.081462 | 0.0 | 3.18 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.03 Other | | 0.1827 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 144 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493985 -2000.9781 -2000.9781 -1373.6684 493.21333 -568.36627 -4045.8524 -2000.9781 0 1494000 -2000.9809 -2000.9809 1048.3988 659.39629 777.6459 1708.1543 -2000.9809 0 1494100 -2000.9815 -2000.9815 -34.67538 -37.536432 -32.278968 -34.21074 -2000.9815 0 1494200 -2000.9815 -2000.9815 -11.733848 3.8079467 1.6608656 -40.670356 -2000.9815 0 1494300 -2000.9815 -2000.9815 0.11674317 0.24118069 -0.23402859 0.34307739 -2000.9815 0 1494400 -2000.9815 -2000.9815 -0.049843798 -0.041178603 0.0035158412 -0.11186863 -2000.9815 0 1494500 -2000.9815 -2000.9815 -4.2554393e-07 1.5599549e-05 -1.8222829e-05 1.3466482e-06 -2000.9815 0 1494600 -2000.9815 -2000.9815 -2.7223248e-07 -3.0057408e-07 -1.9530747e-07 -3.2081589e-07 -2000.9815 0 1494659 -2000.9815 -2000.9815 2.8710305e-08 9.6393584e-08 9.878136e-08 -1.0904403e-07 -2000.9815 0 Loop time of 1.9589 on 1 procs for 674 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.97812629 -2000.98145511 -2000.98145511 Force two-norm initial, final = 3.12544 2.74327e-10 Force max component initial, final = 2.90914 7.84089e-11 Final line search alpha, max atom move = 1 7.84089e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4362 | 1.4362 | 1.4362 | 0.0 | 73.32 Neigh | 0.26174 | 0.26174 | 0.26174 | 0.0 | 13.36 Comm | 0.086132 | 0.086132 | 0.086132 | 0.0 | 4.40 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.04 Other | | 0.174 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 124 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494659 -2000.6587 -2000.6587 2237.1484 -118.44686 422.8513 6407.0409 -2000.6587 0 1494700 -2000.6662 -2000.6662 114.28094 263.34364 -19.739635 99.238819 -2000.6662 0 1494800 -2000.6666 -2000.6666 11.273074 -161.98011 3.7825145 192.01682 -2000.6666 0 1494900 -2000.6666 -2000.6666 6.3934549 8.7181294 3.3963428 7.0658926 -2000.6666 0 1495000 -2000.6666 -2000.6666 -0.066075983 1.6625206 -0.96475378 -0.89599475 -2000.6666 0 1495100 -2000.6666 -2000.6666 0.34572191 0.8428757 0.90061053 -0.7063205 -2000.6666 0 1495200 -2000.6666 -2000.6666 0.32570052 0.35660476 -0.14258914 0.76308594 -2000.6666 0 1495300 -2000.6666 -2000.6666 0.0046505645 -0.26258855 0.042402653 0.23413759 -2000.6666 0 1495400 -2000.6666 -2000.6666 0.47295025 0.49718048 0.1735049 0.74816536 -2000.6666 0 1495500 -2000.6666 -2000.6666 -0.013759967 -0.023989725 -0.012582607 -0.0047075682 -2000.6666 0 1495600 -2000.6666 -2000.6666 -3.3401103e-05 -0.00012251078 0.00038472024 -0.00036241277 -2000.6666 0 1495700 -2000.6666 -2000.6666 -2.5965797e-05 3.0731331e-05 -0.00031102936 0.00020240064 -2000.6666 0 1495800 -2000.6666 -2000.6666 -8.8588158e-07 -7.0719656e-07 -7.0451961e-07 -1.2459286e-06 -2000.6666 0 1495861 -2000.6666 -2000.6666 1.3217665e-08 4.3619389e-08 4.8055921e-08 -5.2022316e-08 -2000.6666 0 Loop time of 2.91561 on 1 procs for 1202 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 = -2000.65872419 -2000.66656004 -2000.66656004 Force two-norm initial, final = 4.88177 6.76795e-11 Force max component initial, final = 4.60662 3.74027e-11 Final line search alpha, max atom move = 1 3.74027e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3352 | 2.3352 | 2.3352 | 0.0 | 80.09 Neigh | 0.18211 | 0.18211 | 0.18211 | 0.0 | 6.25 Comm | 0.096425 | 0.096425 | 0.096425 | 0.0 | 3.31 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.01 Modify | 0.0013366 | 0.0013366 | 0.0013366 | 0.0 | 0.05 Other | | 0.3002 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495861 -1999.8643 -1999.8643 5352.1475 -1120.6286 1282.212 15894.859 -1999.8643 0 1495900 -1999.9091 -1999.9091 56.998629 -217.10706 170.45437 217.64857 -1999.9091 0 1496000 -1999.9107 -1999.9107 121.07918 607.7712 190.86466 -435.39831 -1999.9107 0 1496100 -1999.9108 -1999.9108 -4.1379964 -14.406599 0.6680904 1.3245194 -1999.9108 0 1496200 -1999.9108 -1999.9108 1.8934243 -3.4344465 3.6490256 5.4656937 -1999.9108 0 1496300 -1999.9108 -1999.9108 0.7869767 1.1009763 -0.049369968 1.3093238 -1999.9108 0 1496400 -1999.9108 -1999.9108 -0.034614524 0.046973934 -0.068392155 -0.08242535 -1999.9108 0 1496500 -1999.9108 -1999.9108 -0.11089826 -0.10929799 -0.16653175 -0.056865036 -1999.9108 0 1496600 -1999.9108 -1999.9108 -0.017413832 -0.052575177 -0.049825334 0.050159015 -1999.9108 0 1496700 -1999.9108 -1999.9108 0.059614356 0.10384328 0.11060373 -0.03560394 -1999.9108 0 1496754 -1999.9108 -1999.9108 0.0033324771 0.0095126475 0.011107798 -0.010623014 -1999.9108 0 Loop time of 1.82916 on 1 procs for 893 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 = -1999.86434333 -1999.91079271 -1999.91079271 Force two-norm initial, final = 12.1583 1.37749e-05 Force max component initial, final = 11.4295 7.98895e-06 Final line search alpha, max atom move = 1 7.98895e-06 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3276 | 1.3276 | 1.3276 | 0.0 | 72.58 Neigh | 0.20008 | 0.20008 | 0.20008 | 0.0 | 10.94 Comm | 0.076323 | 0.076323 | 0.076323 | 0.0 | 4.17 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.05 Other | | 0.224 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 166 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496754 -1998.7911 -1998.7911 7683.4722 -1664.0266 1843.7777 22870.666 -1998.7911 0 1496800 -1998.8764 -1998.8764 -1739.726 39.226828 -1174.2556 -4084.1494 -1998.8764 0 1496900 -1998.881 -1998.881 -70.881864 64.706336 -274.27683 -3.075098 -1998.881 0 1497000 -1998.881 -1998.881 37.627031 163.00503 -19.513522 -30.610418 -1998.881 0 1497100 -1998.881 -1998.881 -13.622137 -19.038919 -9.7621748 -12.065319 -1998.881 0 1497200 -1998.881 -1998.881 -1.0912456 -3.3450407 -0.24138561 0.31268948 -1998.881 0 1497300 -1998.881 -1998.881 -0.29144892 -0.71086904 -1.1263114 0.96283366 -1998.881 0 1497400 -1998.881 -1998.881 0.017793881 0.040653713 0.016244941 -0.0035170099 -1998.881 0 1497481 -1998.881 -1998.881 -0.0060629016 -0.002791097 -0.009222985 -0.0061746229 -1998.881 0 Loop time of 2.25778 on 1 procs for 727 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 = -1998.79112258 -1998.88103269 -1998.88103269 Force two-norm initial, final = 17.4623 9.48232e-06 Force max component initial, final = 16.4499 6.63571e-06 Final line search alpha, max atom move = 1 6.63571e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.564 | 1.564 | 1.564 | 0.0 | 69.27 Neigh | 0.42475 | 0.42475 | 0.42475 | 0.0 | 18.81 Comm | 0.10671 | 0.10671 | 0.10671 | 0.0 | 4.73 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.03 Other | | 0.1615 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 216 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497481 -1997.632 -1997.632 8722.7365 -1948.4946 2198.2168 25918.487 -1997.632 0 1497500 -1997.73 -1997.73 -2545.847 -7318.469 -2433.476 2114.4039 -1997.73 0 1497600 -1997.7443 -1997.7443 -124.795 -182.13269 -100.16564 -92.086665 -1997.7443 0 1497700 -1997.7444 -1997.7444 -73.788204 -76.022846 -135.50355 -9.8382143 -1997.7444 0 1497800 -1997.7444 -1997.7444 6.2633835 -11.060312 -15.452452 45.302915 -1997.7444 0 1497900 -1997.7445 -1997.7445 0.19925784 0.028680072 0.33024209 0.23885134 -1997.7445 0 1498000 -1997.7445 -1997.7445 -0.0080300827 -0.013347574 -0.34149645 0.33075377 -1997.7445 0 1498100 -1997.7445 -1997.7445 -0.083329955 -0.1476155 -0.048098609 -0.054275755 -1997.7445 0 1498200 -1997.7445 -1997.7445 -0.0013742835 -0.0052046093 0.0022107833 -0.0011290244 -1997.7445 0 1498300 -1997.7445 -1997.7445 8.2080584e-06 8.8537891e-06 7.9119185e-06 7.8584676e-06 -1997.7445 0 1498303 -1997.7445 -1997.7445 2.1880859e-07 1.5028231e-06 -7.6637857e-07 -8.0018784e-08 -1997.7445 0 Loop time of 2.08576 on 1 procs for 822 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 = -1997.63195466 -1997.74445046 -1997.74445046 Force two-norm initial, final = 19.7918 1.28205e-09 Force max component initial, final = 18.649 1.08192e-09 Final line search alpha, max atom move = 1 1.08192e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5839 | 1.5839 | 1.5839 | 0.0 | 75.94 Neigh | 0.20812 | 0.20812 | 0.20812 | 0.0 | 9.98 Comm | 0.082427 | 0.082427 | 0.082427 | 0.0 | 3.95 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.04 Other | | 0.2102 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 206 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498303 -1996.5127 -1996.5127 8607.3104 -2318.2231 2165.1135 25975.041 -1996.5127 0 1498400 -1996.6224 -1996.6224 -206.09406 -738.10248 -8.6141672 128.43447 -1996.6224 0 1498500 -1996.6241 -1996.6241 24.344803 89.691307 -92.21521 75.558311 -1996.6241 0 1498600 -1996.6241 -1996.6241 2.9369031 0.47387021 -0.16473743 8.5015765 -1996.6241 0 1498700 -1996.6241 -1996.6241 -0.4378971 6.5330239 -3.0266978 -4.8200174 -1996.6241 0 1498800 -1996.6241 -1996.6241 -2.0575981 -1.7525361 -3.4709772 -0.9492809 -1996.6241 0 1498900 -1996.6241 -1996.6241 -0.15264859 0.091737414 -0.23564527 -0.31403791 -1996.6241 0 1499000 -1996.6241 -1996.6241 -0.004740276 -0.04158643 0.028103293 -0.00073769016 -1996.6241 0 1499100 -1996.6241 -1996.6241 0.0075749777 0.0044971579 0.012237762 0.0059900137 -1996.6241 0 1499200 -1996.6241 -1996.6241 2.0356208e-06 -4.7472592e-05 5.4619401e-05 -1.0399471e-06 -1996.6241 0 1499300 -1996.6241 -1996.6241 1.6039027e-06 5.0540645e-06 -6.4602572e-07 4.0366932e-07 -1996.6241 0 1499400 -1996.6241 -1996.6241 -6.7562759e-08 8.4045865e-08 -1.1392333e-07 -1.7281081e-07 -1996.6241 0 1499500 -1996.6241 -1996.6241 2.8868341e-08 -7.3024416e-08 9.3587693e-08 6.6041746e-08 -1996.6241 0 1499522 -1996.6241 -1996.6241 -1.3518621e-08 -2.7230578e-08 -9.389272e-10 -1.2386357e-08 -1996.6241 0 Loop time of 3.36016 on 1 procs for 1219 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 = -1996.51265717 -1996.62413485 -1996.62413485 Force two-norm initial, final = 19.8452 3.55751e-11 Force max component initial, final = 18.6977 1.96122e-11 Final line search alpha, max atom move = 1 1.96122e-11 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6906 | 2.6906 | 2.6906 | 0.0 | 80.07 Neigh | 0.23904 | 0.23904 | 0.23904 | 0.0 | 7.11 Comm | 0.12582 | 0.12582 | 0.12582 | 0.0 | 3.74 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0012987 | 0.0012987 | 0.0012987 | 0.0 | 0.04 Other | | 0.3031 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 203 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499522 -1995.502 -1995.502 8050.2369 -2208.8055 1928.397 24431.119 -1995.502 0 1499600 -1995.5974 -1995.5974 -1573.3587 -467.79838 -1110.9793 -3141.2984 -1995.5974 0 1499700 -1995.5984 -1995.5984 -18.077206 -16.533332 -15.832283 -21.866003 -1995.5984 0 1499800 -1995.5984 -1995.5984 14.943431 -34.818308 42.523378 37.125224 -1995.5984 0 1499900 -1995.5985 -1995.5985 1.7343896 3.9506951 -2.6950146 3.9474884 -1995.5985 0 1500000 -1995.5985 -1995.5985 -0.21705747 -0.93785289 0.35277326 -0.066092778 -1995.5985 0 1500100 -1995.5985 -1995.5985 -0.13830724 -0.04863891 -0.31468439 -0.051598405 -1995.5985 0 1500200 -1995.5985 -1995.5985 0.14694758 0.12281739 0.24792767 0.070097691 -1995.5985 0 1500300 -1995.5985 -1995.5985 -0.0005363219 0.013565109 -0.014238481 -0.00093559434 -1995.5985 0 1500400 -1995.5985 -1995.5985 -1.3176488e-06 -9.8587995e-06 5.1985201e-06 7.0733299e-07 -1995.5985 0 1500466 -1995.5985 -1995.5985 -2.9063749e-07 -9.3796973e-07 -8.6158017e-08 1.5221528e-07 -1995.5985 0 Loop time of 1.85456 on 1 procs for 944 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.50199759 -1995.59845113 -1995.59845113 Force two-norm initial, final = 18.6308 9.15079e-10 Force max component initial, final = 17.5939 6.75815e-10 Final line search alpha, max atom move = 1 6.75815e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3058 | 1.3058 | 1.3058 | 0.0 | 70.41 Neigh | 0.27794 | 0.27794 | 0.27794 | 0.0 | 14.99 Comm | 0.09227 | 0.09227 | 0.09227 | 0.0 | 4.98 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.05 Other | | 0.1773 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 213 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500466 -1994.6323 -1994.6323 6982.1199 -2034.6225 1683.5931 21297.389 -1994.6323 0 1500500 -1994.7025 -1994.7025 -171.08977 -1340.4431 1184.4974 -357.32354 -1994.7025 0 1500600 -1994.7064 -1994.7064 -26.301543 58.780469 -103.57345 -34.111647 -1994.7064 0 1500700 -1994.7065 -1994.7065 85.435313 54.259813 55.805307 146.24082 -1994.7065 0 1500800 -1994.7065 -1994.7065 -3.3100409 -4.6716415 -4.0163865 -1.2420946 -1994.7065 0 1500900 -1994.7065 -1994.7065 2.9845953 4.7604471 1.1760923 3.0172467 -1994.7065 0 1501000 -1994.7065 -1994.7065 1.4261755 -0.77390399 3.0189785 2.0334521 -1994.7065 0 1501100 -1994.7065 -1994.7065 1.4679722 2.2099394 -0.43436386 2.6283411 -1994.7065 0 1501200 -1994.7065 -1994.7065 -0.68681781 0.91141091 -1.3511748 -1.6206895 -1994.7065 0 1501300 -1994.7065 -1994.7065 0.012037165 0.010143159 0.0069210296 0.019047306 -1994.7065 0 1501400 -1994.7065 -1994.7065 0.0007283527 0.00082974185 0.0018280304 -0.00047271411 -1994.7065 0 1501500 -1994.7065 -1994.7065 1.2794772e-05 -4.4596566e-06 -5.5384185e-05 9.8228157e-05 -1994.7065 0 1501553 -1994.7065 -1994.7065 1.0968825e-06 -2.2238386e-05 2.283054e-05 2.6984935e-06 -1994.7065 0 Loop time of 1.99548 on 1 procs for 1087 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 = -1994.63225532 -1994.70648675 -1994.70648675 Force two-norm initial, final = 16.2495 2.39249e-08 Force max component initial, final = 15.3436 1.64537e-08 Final line search alpha, max atom move = 1 1.64537e-08 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5053 | 1.5053 | 1.5053 | 0.0 | 75.43 Neigh | 0.22301 | 0.22301 | 0.22301 | 0.0 | 11.18 Comm | 0.078189 | 0.078189 | 0.078189 | 0.0 | 3.92 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.05 Other | | 0.1877 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 212 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501553 -1993.9137 -1993.9137 5754.8869 -1867.9085 1368.0926 17764.477 -1993.9137 0 1501600 -1993.9635 -1993.9635 167.68316 152.08957 185.45529 165.50461 -1993.9635 0 1501700 -1993.9657 -1993.9657 18.804326 17.246254 28.636484 10.530241 -1993.9657 0 1501800 -1993.9657 -1993.9657 -11.103544 -11.306563 -5.678724 -16.325345 -1993.9657 0 1501900 -1993.9657 -1993.9657 0.48035437 2.9399783 -0.30472458 -1.1941906 -1993.9657 0 1502000 -1993.9657 -1993.9657 -1.069924 -4.2038554 0.50239179 0.4916915 -1993.9657 0 1502100 -1993.9657 -1993.9657 -1.0137771 -0.86234381 -4.1718701 1.9928826 -1993.9657 0 1502200 -1993.9657 -1993.9657 0.041969995 0.026940341 0.047054752 0.051914893 -1993.9657 0 1502300 -1993.9657 -1993.9657 0.0019026244 0.000374116 0.0010254619 0.0043082952 -1993.9657 0 1502400 -1993.9657 -1993.9657 7.27013e-07 -1.3744241e-06 -2.4299584e-06 5.9854215e-06 -1993.9657 0 1502494 -1993.9657 -1993.9657 1.752094e-08 1.3400647e-08 1.0327511e-08 2.8834661e-08 -1993.9657 0 Loop time of 2.63289 on 1 procs for 941 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 = -1993.91367278 -1993.96574313 -1993.96574313 Force two-norm initial, final = 13.5576 4.2785e-11 Force max component initial, final = 12.8032 2.07814e-11 Final line search alpha, max atom move = 1 2.07814e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9104 | 1.9104 | 1.9104 | 0.0 | 72.56 Neigh | 0.37179 | 0.37179 | 0.37179 | 0.0 | 14.12 Comm | 0.10812 | 0.10812 | 0.10812 | 0.0 | 4.11 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.04 Other | | 0.2413 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 179 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502494 -1993.35 -1993.35 4514.2662 -1511.5827 1043.7373 14010.644 -1993.35 0 1502500 -1993.3717 -1993.3717 -344.63949 -457.62276 823.71383 -1400.0095 -1993.3717 0 1502600 -1993.3823 -1993.3823 -117.73457 -44.265178 -38.441581 -270.49697 -1993.3823 0 1502700 -1993.3827 -1993.3827 -11.79068 -5.11711 10.87508 -41.130009 -1993.3827 0 1502800 -1993.3827 -1993.3827 17.620834 42.012521 9.849112 1.0008681 -1993.3827 0 1502900 -1993.3827 -1993.3827 0.0044490394 1.6314693 -1.2740321 -0.34409007 -1993.3827 0 1503000 -1993.3827 -1993.3827 -0.074209565 -0.035548785 -0.1051115 -0.081968413 -1993.3827 0 1503100 -1993.3827 -1993.3827 -0.0064739613 -0.0030096095 -0.010764969 -0.0056473057 -1993.3827 0 1503109 -1993.3827 -1993.3827 0.0025476306 0.0034266547 0.0020613814 0.0021548556 -1993.3827 0 Loop time of 1.66721 on 1 procs for 615 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 = -1993.35002193 -1993.38271362 -1993.38271362 Force two-norm initial, final = 10.6891 4.24203e-06 Force max component initial, final = 10.101 2.47117e-06 Final line search alpha, max atom move = 1 2.47117e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.249 | 1.249 | 1.249 | 0.0 | 74.91 Neigh | 0.2254 | 0.2254 | 0.2254 | 0.0 | 13.52 Comm | 0.077007 | 0.077007 | 0.077007 | 0.0 | 4.62 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.04 Other | | 0.115 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 157 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503109 -1992.9392 -1992.9392 3231.8634 -1231.463 748.59063 10178.462 -1992.9392 0 1503200 -1992.9566 -1992.9566 -309.31363 -441.99431 -273.05572 -212.89085 -1992.9566 0 1503300 -1992.9567 -1992.9567 -0.46354344 -0.39399175 -7.6184714 6.6218328 -1992.9567 0 1503400 -1992.9567 -1992.9567 4.0387409 0.15298959 8.1807463 3.7824869 -1992.9567 0 1503500 -1992.9567 -1992.9567 1.5104899 0.8098083 6.4462092 -2.7245479 -1992.9567 0 1503600 -1992.9567 -1992.9567 -0.60998337 -0.79324728 -0.63658901 -0.40011382 -1992.9567 0 1503700 -1992.9567 -1992.9567 0.00056764987 0.00076817946 -0.0036923928 0.0046271629 -1992.9567 0 1503800 -1992.9567 -1992.9567 -9.3107024e-08 -7.0862008e-07 -7.6947357e-08 5.0624636e-07 -1992.9567 0 1503848 -1992.9567 -1992.9567 -1.7222049e-07 1.5762546e-07 -3.6489412e-07 -3.0939281e-07 -1992.9567 0 Loop time of 1.61324 on 1 procs for 739 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 = -1992.93922231 -1992.95674198 -1992.95674198 Force two-norm initial, final = 7.77423 3.72458e-10 Force max component initial, final = 7.34008 2.63184e-10 Final line search alpha, max atom move = 1 2.63184e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1521 | 1.1521 | 1.1521 | 0.0 | 71.42 Neigh | 0.26869 | 0.26869 | 0.26869 | 0.0 | 16.66 Comm | 0.049869 | 0.049869 | 0.049869 | 0.0 | 3.09 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.05 Other | | 0.1417 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 147 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503848 -1992.6799 -1992.6799 2105.6885 -739.10806 523.02439 6533.1491 -1992.6799 0 1503900 -1992.6868 -1992.6868 -103.32675 -548.84496 1379.6884 -1140.8237 -1992.6868 0 1504000 -1992.6871 -1992.6871 3.9824975 1.9167008 6.5172054 3.5135863 -1992.6871 0 1504100 -1992.6871 -1992.6871 1.5717635 4.360733 1.8026065 -1.448049 -1992.6871 0 1504200 -1992.6871 -1992.6871 -0.061327967 -0.15490995 0.092974499 -0.12204845 -1992.6871 0 1504300 -1992.6871 -1992.6871 0.027315916 -0.032251921 0.034643043 0.079556626 -1992.6871 0 1504400 -1992.6871 -1992.6871 0.014562557 0.037410725 -0.044146196 0.050423141 -1992.6871 0 1504500 -1992.6871 -1992.6871 0.0045040429 0.01101657 0.0094636265 -0.0069680683 -1992.6871 0 1504600 -1992.6871 -1992.6871 -2.1765122e-06 3.7306582e-05 0.00023275371 -0.00027658983 -1992.6871 0 1504635 -1992.6871 -1992.6871 -3.1334177e-06 -2.8154487e-06 -3.1122778e-06 -3.4725266e-06 -1992.6871 0 Loop time of 1.4951 on 1 procs for 787 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 = -1992.67992781 -1992.68709628 -1992.68709628 Force two-norm initial, final = 4.98016 3.94322e-09 Force max component initial, final = 4.7122 2.50465e-09 Final line search alpha, max atom move = 1 2.50465e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1875 | 1.1875 | 1.1875 | 0.0 | 79.43 Neigh | 0.13406 | 0.13406 | 0.13406 | 0.0 | 8.97 Comm | 0.047418 | 0.047418 | 0.047418 | 0.0 | 3.17 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.05 Other | | 0.1252 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 116 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 : 1504635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504635 -1992.5701 -1992.5701 922.07256 -216.89416 208.95567 2774.1562 -1992.5701 0 1504700 -1992.5714 -1992.5714 -33.617757 5.7053022 -240.61217 134.0536 -1992.5714 0 1504800 -1992.5714 -1992.5714 -6.1862618 -5.128166 -0.020528378 -13.410091 -1992.5714 0 1504900 -1992.5714 -1992.5714 -0.31456322 0.17985912 -2.2696867 1.1461379 -1992.5714 0 1505000 -1992.5714 -1992.5714 -0.37406992 -0.34092318 -0.47549578 -0.30579081 -1992.5714 0 1505100 -1992.5714 -1992.5714 0.21927198 0.30845088 0.094897958 0.2544671 -1992.5714 0 1505200 -1992.5714 -1992.5714 0.012180594 0.063415581 -0.009630121 -0.017243678 -1992.5714 0 1505232 -1992.5714 -1992.5714 -0.006473066 -0.046870876 -0.066895623 0.094347301 -1992.5714 0 Loop time of 1.11543 on 1 procs for 597 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 = -1992.57008946 -1992.57141681 -1992.57141681 Force two-norm initial, final = 2.10857 9.36565e-05 Force max component initial, final = 2.00118 6.8059e-05 Final line search alpha, max atom move = 1 6.8059e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89705 | 0.89705 | 0.89705 | 0.0 | 80.42 Neigh | 0.081217 | 0.081217 | 0.081217 | 0.0 | 7.28 Comm | 0.037655 | 0.037655 | 0.037655 | 0.0 | 3.38 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.05 Other | | 0.09873 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 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 : 1505232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505232 -1992.6091 -1992.6091 -297.67165 68.966003 -34.96595 -927.01501 -1992.6091 0 1505300 -1992.6092 -1992.6092 -7.5990949 -12.43388 0.36804244 -10.731447 -1992.6092 0 1505400 -1992.6092 -1992.6092 -0.31273791 -10.417814 3.0326834 6.4469165 -1992.6092 0 1505500 -1992.6092 -1992.6092 -0.3771091 0.3516132 -0.43345064 -1.0494899 -1992.6092 0 1505600 -1992.6092 -1992.6092 -0.037465713 0.046131836 -0.1790743 0.02054532 -1992.6092 0 1505700 -1992.6092 -1992.6092 -0.0018839548 -0.0047290852 -0.0018191661 0.00089638698 -1992.6092 0 1505800 -1992.6092 -1992.6092 -2.4296571e-05 0.00010849076 -8.2789815e-05 -9.8590658e-05 -1992.6092 0 1505881 -1992.6092 -1992.6092 2.0815501e-07 3.6955632e-06 -1.039223e-06 -2.0318752e-06 -1992.6092 0 Loop time of 1.45113 on 1 procs for 649 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 = -1992.60905271 -1992.60918822 -1992.60918822 Force two-norm initial, final = 0.698762 3.16443e-09 Force max component initial, final = 0.668754 2.66595e-09 Final line search alpha, max atom move = 1 2.66595e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.115 | 1.115 | 1.115 | 0.0 | 76.84 Neigh | 0.085786 | 0.085786 | 0.085786 | 0.0 | 5.91 Comm | 0.067439 | 0.067439 | 0.067439 | 0.0 | 4.65 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.05 Other | | 0.182 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505881 -1992.7971 -1992.7971 -1352.9819 593.33422 -318.33775 -4333.9422 -1992.7971 0 1505900 -1992.8 -1992.8 -72.888527 -93.636226 -133.55862 8.5292713 -1992.8 0 1506000 -1992.8005 -1992.8005 40.534978 41.786977 16.590731 63.227227 -1992.8005 0 1506100 -1992.8005 -1992.8005 -5.3272653 -9.2962502 2.1957177 -8.8812632 -1992.8005 0 1506200 -1992.8005 -1992.8005 -1.025865 0.95695769 -2.5881817 -1.446371 -1992.8005 0 1506300 -1992.8005 -1992.8005 -0.030637621 -0.033127423 -0.028785868 -0.029999571 -1992.8005 0 1506358 -1992.8005 -1992.8005 0.0039372186 0.080305699 -0.048367203 -0.02012684 -1992.8005 0 Loop time of 1.05911 on 1 procs for 477 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 = -1992.79711817 -1992.8005179 -1992.8005179 Force two-norm initial, final = 3.31511 6.94931e-05 Force max component initial, final = 3.12648 5.79264e-05 Final line search alpha, max atom move = 1 5.79264e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77309 | 0.77309 | 0.77309 | 0.0 | 72.99 Neigh | 0.13705 | 0.13705 | 0.13705 | 0.0 | 12.94 Comm | 0.03333 | 0.03333 | 0.03333 | 0.0 | 3.15 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.04 Other | | 0.115 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506358 -1993.135 -1993.135 -2468.6333 922.89256 -569.15285 -7759.6397 -1993.135 0 1506400 -1993.1453 -1993.1453 -241.23151 -125.65364 -320.9706 -277.07029 -1993.1453 0 1506500 -1993.146 -1993.146 -44.460918 71.644938 -121.22612 -83.801574 -1993.146 0 1506600 -1993.146 -1993.146 -19.687156 -54.666389 0.54780912 -4.9428889 -1993.146 0 1506700 -1993.146 -1993.146 0.48485806 -0.67641141 1.1500281 0.9809575 -1993.146 0 1506800 -1993.146 -1993.146 0.015031939 0.076684558 0.059888917 -0.091477659 -1993.146 0 1506900 -1993.146 -1993.146 -0.072590131 -0.081047913 -0.050981639 -0.08574084 -1993.146 0 1507000 -1993.146 -1993.146 -0.0017887836 -0.0038737081 -0.0071176618 0.005625019 -1993.146 0 1507074 -1993.146 -1993.146 -0.00018689484 0.0025545515 0.0016197092 -0.0047349451 -1993.146 0 Loop time of 1.49275 on 1 procs for 716 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 = -1993.13496324 -1993.14601782 -1993.14601782 Force two-norm initial, final = 5.92173 4.97781e-06 Force max component initial, final = 5.59727 3.41547e-06 Final line search alpha, max atom move = 1 3.41547e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.059 | 1.059 | 1.059 | 0.0 | 70.94 Neigh | 0.22264 | 0.22264 | 0.22264 | 0.0 | 14.91 Comm | 0.064353 | 0.064353 | 0.064353 | 0.0 | 4.31 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.05 Other | | 0.1459 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62453 ave 62453 max 62453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62453 Ave neighs/atom = 538.388 Neighbor list builds = 140 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507074 -1993.6249 -1993.6249 -3623.5229 1168.5435 -894.33918 -11144.773 -1993.6249 0 1507100 -1993.6454 -1993.6454 1498.8236 4423.0088 -1392.4348 1465.8967 -1993.6454 0 1507200 -1993.6479 -1993.6479 -55.396118 -46.834744 -33.357343 -85.996267 -1993.6479 0 1507300 -1993.6479 -1993.6479 3.881078 0.51879088 6.018449 5.1059943 -1993.6479 0 1507400 -1993.6479 -1993.6479 -4.6948545 -1.6908947 -2.38088 -10.012789 -1993.6479 0 1507500 -1993.6479 -1993.6479 -0.12193366 0.058635945 0.099853374 -0.5242903 -1993.6479 0 1507600 -1993.6479 -1993.6479 0.23158051 0.36984989 0.11937092 0.2055207 -1993.6479 0 1507700 -1993.6479 -1993.6479 0.0034941005 0.019936829 -0.011813073 0.0023585451 -1993.6479 0 1507716 -1993.6479 -1993.6479 0.0045284459 0.0028354576 0.0059204113 0.0048294687 -1993.6479 0 Loop time of 1.11828 on 1 procs for 642 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 = -1993.62491192 -1993.64793143 -1993.64793143 Force two-norm initial, final = 8.49307 6.3136e-06 Force max component initial, final = 8.03782 4.26904e-06 Final line search alpha, max atom move = 1 4.26904e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84282 | 0.84282 | 0.84282 | 0.0 | 75.37 Neigh | 0.1208 | 0.1208 | 0.1208 | 0.0 | 10.80 Comm | 0.052147 | 0.052147 | 0.052147 | 0.0 | 4.66 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.05 Other | | 0.1018 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507716 -1994.2691 -1994.2691 -4629.6484 1456.8805 -1060.4589 -14285.367 -1994.2691 0 1507800 -1994.307 -1994.307 1288.3509 1716.1854 350.92804 1797.9392 -1994.307 0 1507900 -1994.3078 -1994.3078 5.1571043 41.051289 -20.296053 -5.2839229 -1994.3078 0 1508000 -1994.3078 -1994.3078 0.6341909 10.884291 -24.86543 15.883712 -1994.3078 0 1508100 -1994.3078 -1994.3078 -1.503621 -5.3339922 0.18146634 0.6416628 -1994.3078 0 1508200 -1994.3078 -1994.3078 -0.22375721 -0.19550431 -0.31864077 -0.15712657 -1994.3078 0 1508300 -1994.3078 -1994.3078 0.095441087 0.16774302 0.05809317 0.060487075 -1994.3078 0 1508400 -1994.3078 -1994.3078 -0.0065107872 -0.0077102273 -0.005230794 -0.0065913402 -1994.3078 0 1508500 -1994.3078 -1994.3078 -1.8609215e-07 1.837778e-08 4.9102058e-07 -1.0676748e-06 -1994.3078 0 1508519 -1994.3078 -1994.3078 2.9394349e-07 6.1227591e-07 -6.6188158e-08 3.357427e-07 -1994.3078 0 Loop time of 1.50637 on 1 procs for 803 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 = -1994.26907783 -1994.30781961 -1994.30781961 Force two-norm initial, final = 10.8832 5.14166e-10 Force max component initial, final = 10.3005 4.41339e-10 Final line search alpha, max atom move = 1 4.41339e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0915 | 1.0915 | 1.0915 | 0.0 | 72.46 Neigh | 0.23561 | 0.23561 | 0.23561 | 0.0 | 15.64 Comm | 0.054857 | 0.054857 | 0.054857 | 0.0 | 3.64 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.05 Other | | 0.1234 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 162 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508519 -1995.0666 -1995.0666 -5597.9996 1626.1875 -1329.5024 -17090.684 -1995.0666 0 1508600 -1995.1229 -1995.1229 -339.21742 -594.30146 -1655.9588 1232.608 -1995.1229 0 1508700 -1995.1236 -1995.1236 -6.869089 -13.506571 -10.548148 3.4474521 -1995.1236 0 1508800 -1995.1236 -1995.1236 -4.8362669 -1.2552658 -8.1956034 -5.0579315 -1995.1236 0 1508900 -1995.1236 -1995.1236 0.39296991 -0.87632641 2.3401833 -0.28494719 -1995.1236 0 1509000 -1995.1236 -1995.1236 0.89589606 2.2594438 -0.209093 0.63733737 -1995.1236 0 1509100 -1995.1236 -1995.1236 1.7292886 3.1277908 -0.68469668 2.7447717 -1995.1236 0 1509200 -1995.1236 -1995.1236 -0.11665631 -0.1487193 -0.030991539 -0.17025808 -1995.1236 0 1509300 -1995.1236 -1995.1236 -3.2737959e-05 0.00059777436 -0.00079446376 9.8475516e-05 -1995.1236 0 1509400 -1995.1236 -1995.1236 4.5837674e-07 1.7619106e-06 1.6628314e-06 -2.0496118e-06 -1995.1236 0 1509500 -1995.1236 -1995.1236 8.2668409e-08 5.1774177e-08 1.0280066e-07 9.3430393e-08 -1995.1236 0 1509527 -1995.1236 -1995.1236 -1.0550179e-08 -1.5812783e-08 -1.6882777e-08 1.0450223e-09 -1995.1236 0 Loop time of 2.07763 on 1 procs for 1008 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 = -1995.06658886 -1995.1236244 -1995.1236244 Force two-norm initial, final = 13.0273 3.04799e-11 Force max component initial, final = 12.3197 1.21661e-11 Final line search alpha, max atom move = 1 1.21661e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5274 | 1.5274 | 1.5274 | 0.0 | 73.52 Neigh | 0.26572 | 0.26572 | 0.26572 | 0.0 | 12.79 Comm | 0.075228 | 0.075228 | 0.075228 | 0.0 | 3.62 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.05 Other | | 0.2079 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 182 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509527 -1996.007 -1996.007 -6381.8427 1847.8331 -1486.0463 -19507.315 -1996.007 0 1509600 -1996.0816 -1996.0816 -182.93956 488.88775 -885.84721 -151.85923 -1996.0816 0 1509700 -1996.0833 -1996.0833 -0.55995405 -16.109838 -5.6853013 20.115277 -1996.0833 0 1509800 -1996.0834 -1996.0834 -13.353157 -15.445406 0.33814039 -24.952204 -1996.0834 0 1509900 -1996.0834 -1996.0834 9.1300546 22.159268 23.931808 -18.700912 -1996.0834 0 1510000 -1996.0834 -1996.0834 0.2920171 0.54274008 0.37098365 -0.03767242 -1996.0834 0 1510097 -1996.0834 -1996.0834 -0.13169856 0.16976554 -0.17782217 -0.38703903 -1996.0834 0 Loop time of 1.71715 on 1 procs for 570 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 = -1996.00700762 -1996.08336812 -1996.08336812 Force two-norm initial, final = 14.879 0.000346379 Force max component initial, final = 14.0568 0.000278904 Final line search alpha, max atom move = 1 0.000278904 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1158 | 1.1158 | 1.1158 | 0.0 | 64.98 Neigh | 0.44458 | 0.44458 | 0.44458 | 0.0 | 25.89 Comm | 0.054175 | 0.054175 | 0.054175 | 0.0 | 3.15 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.04 Other | | 0.1019 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 182 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510097 -1997.067 -1997.067 -7075.3351 1857.432 -1605.9582 -21477.479 -1997.067 0 1510100 -1997.0852 -1997.0852 697.14053 -18690.003 -4860.3941 25641.819 -1997.0852 0 1510200 -1997.1599 -1997.1599 -493.43947 -299.14517 -1068.9299 -112.24339 -1997.1599 0 1510300 -1997.1604 -1997.1604 5.0438538 7.4402582 -30.621204 38.312507 -1997.1604 0 1510400 -1997.1604 -1997.1604 8.628788 7.6142562 10.729874 7.5422341 -1997.1604 0 1510500 -1997.1604 -1997.1604 0.42593406 -0.38317374 1.1611066 0.49986926 -1997.1604 0 1510600 -1997.1604 -1997.1604 -0.01306935 -0.068473863 -0.035091842 0.064357656 -1997.1604 0 1510700 -1997.1604 -1997.1604 -0.0024243302 -0.0019412957 -0.0030168532 -0.0023148416 -1997.1604 0 1510748 -1997.1604 -1997.1604 -8.8410645e-06 0.00054583501 -6.3080123e-06 -0.00056605019 -1997.1604 0 Loop time of 1.64019 on 1 procs for 651 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 = -1997.06699799 -1997.16040803 -1997.16040803 Force two-norm initial, final = 16.3675 7.56801e-07 Force max component initial, final = 15.4704 4.07746e-07 Final line search alpha, max atom move = 1 4.07746e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2013 | 1.2013 | 1.2013 | 0.0 | 73.24 Neigh | 0.22351 | 0.22351 | 0.22351 | 0.0 | 13.63 Comm | 0.049029 | 0.049029 | 0.049029 | 0.0 | 2.99 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.04 Other | | 0.1655 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 Neighbor list builds = 166 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510748 -1998.1986 -1998.1986 -7330.112 1764.1578 -1725.3541 -22029.14 -1998.1986 0 1510800 -1998.2964 -1998.2964 -29.8085 -525.61171 38.643513 397.54269 -1998.2964 0 1510900 -1998.2998 -1998.2998 -164.59967 -186.81378 -205.2053 -101.77994 -1998.2998 0 1511000 -1998.2999 -1998.2999 -7.0651423 -9.1807856 -4.7540514 -7.2605898 -1998.2999 0 1511100 -1998.2999 -1998.2999 -4.5749405 -2.3158871 5.9903244 -17.399259 -1998.2999 0 1511200 -1998.2999 -1998.2999 -0.14846795 0.19011305 -0.17020461 -0.46531229 -1998.2999 0 1511300 -1998.2999 -1998.2999 0.15078125 0.18069915 0.10584559 0.16579903 -1998.2999 0 1511400 -1998.2999 -1998.2999 0.12034638 0.036404893 0.10118913 0.2234451 -1998.2999 0 1511500 -1998.2999 -1998.2999 -0.00032471959 0.010749353 -0.0048509896 -0.0068725226 -1998.2999 0 1511600 -1998.2999 -1998.2999 7.1515653e-07 -2.9817026e-07 1.8319888e-06 6.1165107e-07 -1998.2999 0 1511700 -1998.2999 -1998.2999 -3.1753621e-08 -1.3495379e-07 -8.5177691e-08 1.2487062e-07 -1998.2999 0 1511758 -1998.2999 -1998.2999 3.5224571e-08 4.9222703e-08 2.0686086e-08 3.5764923e-08 -1998.2999 0 Loop time of 1.82091 on 1 procs for 1010 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.19856989 -1998.29987303 -1998.29987303 Force two-norm initial, final = 16.8077 5.39769e-11 Force max component initial, final = 15.8609 3.54203e-11 Final line search alpha, max atom move = 1 3.54203e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3758 | 1.3758 | 1.3758 | 0.0 | 75.56 Neigh | 0.1981 | 0.1981 | 0.1981 | 0.0 | 10.88 Comm | 0.076757 | 0.076757 | 0.076757 | 0.0 | 4.22 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.06 Other | | 0.169 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 184 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511758 -1999.3099 -1999.3099 -7022.0312 1577.3979 -1723.0871 -20920.404 -1999.3099 0 1511800 -1999.3963 -1999.3963 -763.88809 -1344.7596 -2555.7049 1608.8002 -1999.3963 0 1511900 -1999.4025 -1999.4025 -76.886389 -337.21742 -44.031974 150.59023 -1999.4025 0 1512000 -1999.4029 -1999.4029 18.292975 46.326002 -3.399607 11.952528 -1999.4029 0 1512100 -1999.4029 -1999.4029 -3.6969856 -5.8515291 -4.5358613 -0.70356649 -1999.4029 0 1512200 -1999.4029 -1999.4029 4.0880311 2.3278091 4.9228653 5.0134187 -1999.4029 0 1512300 -1999.4029 -1999.4029 -0.1787391 -0.19465086 -0.13829108 -0.20327535 -1999.4029 0 1512400 -1999.4029 -1999.4029 0.0030457797 -0.0029452598 3.6486344e-06 0.01207895 -1999.4029 0 1512500 -1999.4029 -1999.4029 -0.00042687398 -0.00037821227 -0.00023663293 -0.00066577674 -1999.4029 0 1512570 -1999.4029 -1999.4029 1.2760648e-07 7.6485249e-07 -5.8189936e-07 1.9986632e-07 -1999.4029 0 Loop time of 1.85424 on 1 procs for 812 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 = -1999.30991845 -1999.40293373 -1999.40293373 Force two-norm initial, final = 15.9781 8.1176e-10 Force max component initial, final = 15.056 5.50149e-10 Final line search alpha, max atom move = 1 5.50149e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2643 | 1.2643 | 1.2643 | 0.0 | 68.19 Neigh | 0.27902 | 0.27902 | 0.27902 | 0.0 | 15.05 Comm | 0.11183 | 0.11183 | 0.11183 | 0.0 | 6.03 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.05 Other | | 0.198 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 214 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512570 -2000.2576 -2000.2576 -5960.1489 1098.271 -1414.0167 -17564.701 -2000.2576 0 1512600 -2000.3155 -2000.3155 -341.61097 -1155.114 131.72054 -1.4394357 -2000.3155 0 1512700 -2000.3218 -2000.3218 -11.928473 169.68918 -31.497794 -173.9768 -2000.3218 0 1512800 -2000.3219 -2000.3219 -34.36844 -47.699688 -78.550795 23.145163 -2000.3219 0 1512900 -2000.322 -2000.322 4.706957 -22.707697 22.277923 14.550645 -2000.322 0 1513000 -2000.322 -2000.322 1.3684425 2.6334499 0.29747211 1.1744054 -2000.322 0 1513100 -2000.322 -2000.322 0.14510412 -0.91113519 0.70783988 0.63860766 -2000.322 0 1513200 -2000.322 -2000.322 -0.17062536 -1.2415695 0.3868965 0.34279688 -2000.322 0 1513236 -2000.322 -2000.322 -0.047598732 0.43644308 -0.77514643 0.19590716 -2000.322 0 Loop time of 1.2458 on 1 procs for 666 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 = -2000.25759319 -2000.32195255 -2000.32195255 Force two-norm initial, final = 13.3987 0.000796252 Force max component initial, final = 12.6359 0.000557484 Final line search alpha, max atom move = 1 0.000557484 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87372 | 0.87372 | 0.87372 | 0.0 | 70.13 Neigh | 0.20979 | 0.20979 | 0.20979 | 0.0 | 16.84 Comm | 0.050371 | 0.050371 | 0.050371 | 0.0 | 4.04 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.05 Other | | 0.1111 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 184 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513236 -2000.8568 -2000.8568 -3674.2085 532.25347 -808.81331 -10746.066 -2000.8568 0 1513300 -2000.8801 -2000.8801 -106.42512 -600.56897 -167.82616 449.11977 -2000.8801 0 1513400 -2000.8808 -2000.8808 7.0765245 98.453383 -42.508255 -34.715554 -2000.8808 0 1513500 -2000.8808 -2000.8808 19.392631 41.788206 3.4957161 12.893971 -2000.8808 0 1513600 -2000.8808 -2000.8808 -5.112198 -3.8289594 -2.4950686 -9.012566 -2000.8808 0 1513700 -2000.8808 -2000.8808 -2.6379369 -3.3061619 -1.7436112 -2.8640374 -2000.8808 0 1513800 -2000.8808 -2000.8808 0.022425851 -0.0088089439 0.14434541 -0.068258908 -2000.8808 0 1513898 -2000.8808 -2000.8808 0.05261545 0.12198672 0.006227551 0.029632078 -2000.8808 0 Loop time of 2.0472 on 1 procs for 662 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.85681207 -2000.88077351 -2000.88077351 Force two-norm initial, final = 8.20113 9.13289e-05 Force max component initial, final = 7.72809 8.7703e-05 Final line search alpha, max atom move = 1 8.7703e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4694 | 1.4694 | 1.4694 | 0.0 | 71.78 Neigh | 0.25621 | 0.25621 | 0.25621 | 0.0 | 12.52 Comm | 0.10433 | 0.10433 | 0.10433 | 0.0 | 5.10 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.012958 | 0.012958 | 0.012958 | 0.0 | 0.63 Other | | 0.2041 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 196 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513898 -2000.9447 -2000.9447 -404.81795 -61.383842 103.80539 -1256.8754 -2000.9447 0 1513900 -2000.9447 -2000.9447 -276.08875 -399.21548 -452.82265 23.771871 -2000.9447 0 1514000 -2000.945 -2000.945 -0.8149222 15.053061 -5.6702131 -11.827614 -2000.945 0 1514100 -2000.945 -2000.945 -0.012192855 -0.17565719 0.14680843 -0.007729802 -2000.945 0 1514200 -2000.945 -2000.945 0.059728667 0.13533305 -0.009726121 0.053579071 -2000.945 0 1514300 -2000.945 -2000.945 0.069128803 0.014207806 0.13273265 0.060445951 -2000.945 0 1514385 -2000.945 -2000.945 -6.3666e-06 4.4220612e-05 -2.4640054e-05 -3.8680358e-05 -2000.945 0 Loop time of 1.6207 on 1 procs for 487 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 = -2000.94471312 -2000.94503829 -2000.94503829 Force two-norm initial, final = 0.962701 4.16958e-07 Force max component initial, final = 0.903716 8.60735e-08 Final line search alpha, max atom move = 1 8.60735e-08 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1356 | 1.1356 | 1.1356 | 0.0 | 70.07 Neigh | 0.20009 | 0.20009 | 0.20009 | 0.0 | 12.35 Comm | 0.12652 | 0.12652 | 0.12652 | 0.0 | 7.81 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.03 Other | | 0.1578 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 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 : 1514385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514385 -2000.4856 -2000.4856 3110.7665 -840.39358 1043.1464 9129.5467 -2000.4856 0 1514400 -2000.4987 -2000.4987 -2244.6121 699.23537 -5225.1937 -2207.878 -2000.4987 0 1514500 -2000.5014 -2000.5014 -263.45778 -322.89883 -85.187885 -382.28663 -2000.5014 0 1514600 -2000.5014 -2000.5014 10.980302 6.4888111 17.504261 8.9478325 -2000.5014 0 1514700 -2000.5014 -2000.5014 -1.2110152 -0.71838619 -1.7262179 -1.1884415 -2000.5014 0 1514800 -2000.5014 -2000.5014 0.74942896 0.058812026 1.0549813 1.1344936 -2000.5014 0 1514900 -2000.5014 -2000.5014 -0.62444047 -0.5332489 -0.50649227 -0.83358023 -2000.5014 0 1515000 -2000.5014 -2000.5014 -0.13776377 -0.27410258 -0.26873878 0.12955007 -2000.5014 0 1515002 -2000.5014 -2000.5014 -0.27818464 -0.40779341 -0.37233244 -0.054428081 -2000.5014 0 Loop time of 1.44301 on 1 procs for 617 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.48562275 -2000.50141626 -2000.50141626 Force two-norm initial, final = 7.01064 0.000426376 Force max component initial, final = 6.56417 0.000293273 Final line search alpha, max atom move = 1 0.000293273 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.026 | 1.026 | 1.026 | 0.0 | 71.10 Neigh | 0.2058 | 0.2058 | 0.2058 | 0.0 | 14.26 Comm | 0.044478 | 0.044478 | 0.044478 | 0.0 | 3.08 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.01632 | 0.01632 | 0.01632 | 0.0 | 1.13 Other | | 0.1502 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 140 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515002 -1999.6083 -1999.6083 5950.7709 -1715.9356 1797.9571 17770.291 -1999.6083 0 1515100 -1999.6648 -1999.6648 348.1804 874.69458 -495.12082 664.96744 -1999.6648 0 1515200 -1999.666 -1999.666 -54.68517 36.73219 -102.01071 -98.776993 -1999.666 0 1515300 -1999.666 -1999.666 14.339986 -14.139002 11.982859 45.176101 -1999.666 0 1515400 -1999.666 -1999.666 0.12537838 0.24199955 -1.0030894 1.137225 -1999.666 0 1515500 -1999.666 -1999.666 0.00061367731 0.0058486608 0.014936109 -0.018943738 -1999.666 0 1515600 -1999.666 -1999.666 -0.00012109721 0.00107985 0.00034952485 -0.0017926664 -1999.666 0 1515700 -1999.666 -1999.666 -3.7030929e-06 1.5351573e-06 1.2485533e-05 -2.5129969e-05 -1999.666 0 1515800 -1999.666 -1999.666 5.7297352e-08 8.3663597e-08 8.6530041e-08 1.6984165e-09 -1999.666 0 1515835 -1999.666 -1999.666 2.5725703e-07 4.5728348e-07 3.1102684e-07 3.4607602e-09 -1999.666 0 Loop time of 2.2362 on 1 procs for 833 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.60833852 -1999.66597667 -1999.66597667 Force two-norm initial, final = 13.6404 4.0213e-10 Force max component initial, final = 12.7788 3.28979e-10 Final line search alpha, max atom move = 1 3.28979e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.701 | 1.701 | 1.701 | 0.0 | 76.07 Neigh | 0.18843 | 0.18843 | 0.18843 | 0.0 | 8.43 Comm | 0.097188 | 0.097188 | 0.097188 | 0.0 | 4.35 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.04 Other | | 0.2485 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 150 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515835 -1998.5193 -1998.5193 7861.485 -2031.4953 2264.8711 23351.079 -1998.5193 0 1515900 -1998.6114 -1998.6114 -160.09365 194.07022 -361.60363 -312.74752 -1998.6114 0 1516000 -1998.6136 -1998.6136 -50.154351 -110.56158 38.994278 -78.895748 -1998.6136 0 1516100 -1998.6137 -1998.6137 21.297059 15.151669 43.402282 5.337227 -1998.6137 0 1516200 -1998.6137 -1998.6137 -5.872554 -11.942064 -4.4180521 -1.257546 -1998.6137 0 1516300 -1998.6137 -1998.6137 -0.57908674 -0.23025552 -1.2673471 -0.23965759 -1998.6137 0 1516400 -1998.6137 -1998.6137 -2.1833904 -1.8400678 -2.3741854 -2.3359181 -1998.6137 0 1516500 -1998.6137 -1998.6137 0.030070665 -0.13811937 -0.075188727 0.30352009 -1998.6137 0 1516600 -1998.6137 -1998.6137 0.0040047883 0.019516195 -0.019024213 0.011522383 -1998.6137 0 1516700 -1998.6137 -1998.6137 -0.00041124808 -0.00089186756 -7.7790457e-05 -0.00026408624 -1998.6137 0 1516786 -1998.6137 -1998.6137 -7.8219139e-07 -7.3931492e-06 -4.8919936e-07 5.5357743e-06 -1998.6137 0 Loop time of 2.6145 on 1 procs for 951 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.51929865 -1998.61369257 -1998.61369257 Force two-norm initial, final = 17.8817 6.90297e-09 Force max component initial, final = 16.7969 5.32084e-09 Final line search alpha, max atom move = 1 5.32084e-09 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9231 | 1.9231 | 1.9231 | 0.0 | 73.56 Neigh | 0.34082 | 0.34082 | 0.34082 | 0.0 | 13.04 Comm | 0.070585 | 0.070585 | 0.070585 | 0.0 | 2.70 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.04 Other | | 0.2787 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 209 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516786 -1997.3906 -1997.3906 8474.4363 -2396.2269 2433.6593 25385.876 -1997.3906 0 1516800 -1997.4791 -1997.4791 -3480.3139 1556.0868 -5788.3312 -6208.6974 -1997.4791 0 1516900 -1997.4981 -1997.4981 -766.9679 -399.60098 -1264.4292 -636.87355 -1997.4981 0 1517000 -1997.4988 -1997.4988 -76.868278 -91.722909 -108.61941 -30.262514 -1997.4988 0 1517100 -1997.4988 -1997.4988 -27.9558 -47.373252 -48.661501 12.167353 -1997.4988 0 1517200 -1997.4988 -1997.4988 0.33709623 -0.12215269 -0.36175957 1.4952009 -1997.4988 0 1517300 -1997.4988 -1997.4988 -0.85881792 -0.1621942 -1.1812099 -1.2330497 -1997.4988 0 1517400 -1997.4988 -1997.4988 -0.00017185972 -0.0042854913 0.043439876 -0.039669964 -1997.4988 0 1517500 -1997.4988 -1997.4988 0.0041146661 0.0048163561 0.0032553164 0.0042723258 -1997.4988 0 1517600 -1997.4988 -1997.4988 -1.1640891e-07 -8.1090667e-07 6.7617524e-07 -2.1449531e-07 -1997.4988 0 1517622 -1997.4988 -1997.4988 -3.9900039e-07 -2.9891308e-07 -6.7424389e-07 -2.238442e-07 -1997.4988 0 Loop time of 2.16704 on 1 procs for 836 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 = -1997.39058768 -1997.49882035 -1997.49882035 Force two-norm initial, final = 19.4345 6.10542e-10 Force max component initial, final = 18.2676 4.85352e-10 Final line search alpha, max atom move = 1 4.85352e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.531 | 1.531 | 1.531 | 0.0 | 70.65 Neigh | 0.36349 | 0.36349 | 0.36349 | 0.0 | 16.77 Comm | 0.065573 | 0.065573 | 0.065573 | 0.0 | 3.03 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.05 Other | | 0.2058 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 213 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517622 -1998.1218 -1998.1218 -4443.8937 -923.37486 688.52704 -13096.833 -1998.1218 0 1517700 -1998.1554 -1998.1554 67.348498 74.264991 32.408852 95.371651 -1998.1554 0 1517800 -1998.1559 -1998.1559 -27.654802 -116.90946 32.862718 1.0823405 -1998.1559 0 1517900 -1998.1559 -1998.1559 15.224264 32.167664 3.009824 10.495303 -1998.1559 0 1518000 -1998.1559 -1998.1559 -1.8693224 -0.39077897 -2.1637927 -3.0533954 -1998.1559 0 1518100 -1998.1559 -1998.1559 0.17150396 0.33124589 0.10460591 0.078660093 -1998.1559 0 1518200 -1998.1559 -1998.1559 -0.0007775611 0.00019916545 -0.0012388048 -0.0012930439 -1998.1559 0 1518247 -1998.1559 -1998.1559 0.00032335143 0.00030463646 0.0002957763 0.00036964152 -1998.1559 0 Loop time of 1.79372 on 1 procs for 625 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 = -1998.1218297 -1998.15588996 -1998.15588996 Force two-norm initial, final = 9.97259 4.35595e-07 Force max component initial, final = 9.42838 2.66112e-07 Final line search alpha, max atom move = 1 2.66112e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3618 | 1.3618 | 1.3618 | 0.0 | 75.92 Neigh | 0.23295 | 0.23295 | 0.23295 | 0.0 | 12.99 Comm | 0.064269 | 0.064269 | 0.064269 | 0.0 | 3.58 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.04 Other | | 0.1338 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 196 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518247 -1997.0165 -1997.0165 7895.0659 -2787.644 2706.0589 23766.783 -1997.0165 0 1518300 -1997.1096 -1997.1096 480.00806 595.33675 -63.826745 908.51418 -1997.1096 0 1518400 -1997.1116 -1997.1116 39.401418 104.4915 -18.587307 32.300061 -1997.1116 0 1518500 -1997.1116 -1997.1116 -4.9516748 0.53491652 0.37506263 -15.765004 -1997.1116 0 1518600 -1997.1116 -1997.1116 1.9844749 1.506786 2.1672285 2.2794103 -1997.1116 0 1518700 -1997.1116 -1997.1116 2.9200658 1.4371186 3.1478166 4.1752621 -1997.1116 0 1518800 -1997.1116 -1997.1116 0.010173892 0.0036621128 0.004704644 0.022154918 -1997.1116 0 1518900 -1997.1116 -1997.1116 -0.00055933663 -0.00064016799 -0.00069266307 -0.00034517884 -1997.1116 0 1519000 -1997.1116 -1997.1116 1.7196634e-05 1.5895182e-05 1.9413098e-05 1.6281622e-05 -1997.1116 0 1519100 -1997.1116 -1997.1116 -9.0319599e-08 2.6970466e-07 3.0648978e-07 -8.4715324e-07 -1997.1116 0 1519156 -1997.1116 -1997.1116 -6.7000956e-08 -4.7614015e-08 -7.8186689e-08 -7.5202164e-08 -1997.1116 0 Loop time of 1.77106 on 1 procs for 909 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 = -1997.01645461 -1997.11164824 -1997.11164824 Force two-norm initial, final = 18.2631 9.39539e-11 Force max component initial, final = 17.1053 5.62915e-11 Final line search alpha, max atom move = 1 5.62915e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3445 | 1.3445 | 1.3445 | 0.0 | 75.91 Neigh | 0.20208 | 0.20208 | 0.20208 | 0.0 | 11.41 Comm | 0.061722 | 0.061722 | 0.061722 | 0.0 | 3.49 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.05 Other | | 0.1616 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 175 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519156 -1996.0772 -1996.0772 7319.465 -2537.4616 2403.1722 22092.684 -1996.0772 0 1519200 -1996.1555 -1996.1555 -205.4929 -170.9322 75.229542 -520.77604 -1996.1555 0 1519300 -1996.1584 -1996.1584 -179.06715 -213.78119 -9.5408287 -313.87942 -1996.1584 0 1519400 -1996.1584 -1996.1584 -3.3594187 -8.1016916 -2.4401177 0.46355325 -1996.1584 0 1519500 -1996.1584 -1996.1584 -3.1036828 5.5208032 -2.3933345 -12.438517 -1996.1584 0 1519600 -1996.1584 -1996.1584 1.304088 9.0009127 -1.1651667 -3.9234819 -1996.1584 0 1519700 -1996.1584 -1996.1584 0.18619573 0.18835211 0.30048458 0.06975049 -1996.1584 0 1519800 -1996.1584 -1996.1584 -0.030189205 -0.06097021 -0.028531296 -0.0010661092 -1996.1584 0 1519900 -1996.1584 -1996.1584 -7.4232221e-05 0.0010174863 0.00034834196 -0.0015885249 -1996.1584 0 1520000 -1996.1584 -1996.1584 -1.0786604e-06 -2.7386351e-06 6.7522356e-07 -1.1725698e-06 -1996.1584 0 1520094 -1996.1584 -1996.1584 1.1123913e-07 -7.817375e-08 4.6690866e-07 -5.5017528e-08 -1996.1584 0 Loop time of 1.69607 on 1 procs for 938 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 = -1996.07721498 -1996.1584402 -1996.1584402 Force two-norm initial, final = 16.9469 3.50073e-10 Force max component initial, final = 15.9069 3.36288e-10 Final line search alpha, max atom move = 1 3.36288e-10 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.297 | 1.297 | 1.297 | 0.0 | 76.47 Neigh | 0.16565 | 0.16565 | 0.16565 | 0.0 | 9.77 Comm | 0.072135 | 0.072135 | 0.072135 | 0.0 | 4.25 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.06 Other | | 0.1602 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 147 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 : 1520094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520094 -1995.2737 -1995.2737 6351.7248 -2206.1295 2009.5987 19251.705 -1995.2737 0 1520100 -1995.3153 -1995.3153 -430.92008 -825.97113 1329.7302 -1796.5193 -1995.3153 0 1520200 -1995.3352 -1995.3352 58.898491 40.040951 77.600103 59.054418 -1995.3352 0 1520300 -1995.3353 -1995.3353 -52.543729 2.6585678 -199.15603 38.86628 -1995.3353 0 1520400 -1995.3353 -1995.3353 6.9571781 -9.3075466 14.840913 15.338168 -1995.3353 0 1520500 -1995.3353 -1995.3353 0.90744358 1.9599366 0.32272208 0.43967206 -1995.3353 0 1520600 -1995.3353 -1995.3353 -0.028121225 -0.095702876 0.0063297933 0.0050094067 -1995.3353 0 1520700 -1995.3353 -1995.3353 -0.045011104 -0.016244976 -0.063988257 -0.05480008 -1995.3353 0 1520800 -1995.3353 -1995.3353 -0.00012282282 -0.00013202478 -0.00013127922 -0.00010516447 -1995.3353 0 1520830 -1995.3353 -1995.3353 -4.5342928e-05 -4.3948138e-05 -4.5185787e-05 -4.6894858e-05 -1995.3353 0 Loop time of 1.28207 on 1 procs for 736 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.27373492 -1995.33533915 -1995.33533915 Force two-norm initial, final = 14.7503 1.13146e-07 Force max component initial, final = 13.8666 3.37767e-08 Final line search alpha, max atom move = 1 3.37767e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93887 | 0.93887 | 0.93887 | 0.0 | 73.23 Neigh | 0.16472 | 0.16472 | 0.16472 | 0.0 | 12.85 Comm | 0.050319 | 0.050319 | 0.050319 | 0.0 | 3.92 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.06 Other | | 0.1272 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 157 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520830 -1994.621 -1994.621 5187.9131 -1840.0553 1619.4909 15784.304 -1994.621 0 1520900 -1994.662 -1994.662 545.81192 1872.6944 -417.71456 182.45594 -1994.662 0 1521000 -1994.6627 -1994.6627 -10.611309 -13.962147 17.212308 -35.084089 -1994.6627 0 1521100 -1994.6627 -1994.6627 -3.2892726 -0.494491 -4.861042 -4.5122848 -1994.6627 0 1521200 -1994.6627 -1994.6627 -8.8990264 -8.8684961 -0.82084297 -17.00774 -1994.6627 0 1521300 -1994.6627 -1994.6627 0.37291262 0.48610302 0.35871714 0.27391769 -1994.6627 0 1521400 -1994.6627 -1994.6627 0.42455636 0.55144877 0.36636627 0.35585405 -1994.6627 0 1521500 -1994.6627 -1994.6627 0.04626242 0.054569056 0.019349869 0.064868337 -1994.6627 0 1521600 -1994.6627 -1994.6627 0.0003845276 -0.00092156444 -0.00077594012 0.0028510874 -1994.6627 0 1521700 -1994.6627 -1994.6627 0.0011134344 0.00073952606 -0.00098984569 0.003590623 -1994.6627 0 1521800 -1994.6627 -1994.6627 5.730923e-05 2.0834738e-05 6.9151783e-05 8.1941167e-05 -1994.6627 0 1521900 -1994.6627 -1994.6627 4.5284519e-06 2.3863195e-05 -6.5785085e-06 -3.6993304e-06 -1994.6627 0 1521972 -1994.6627 -1994.6627 -6.4554756e-08 -6.6508031e-08 -8.4236545e-08 -4.2919693e-08 -1994.6627 0 Loop time of 1.90737 on 1 procs for 1142 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.62098655 -1994.66271017 -1994.66271017 Force two-norm initial, final = 12.0892 1.23961e-10 Force max component initial, final = 11.373 6.07101e-11 Final line search alpha, max atom move = 1 6.07101e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4533 | 1.4533 | 1.4533 | 0.0 | 76.19 Neigh | 0.19455 | 0.19455 | 0.19455 | 0.0 | 10.20 Comm | 0.072678 | 0.072678 | 0.072678 | 0.0 | 3.81 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.06 Other | | 0.1854 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 183 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521972 -1994.1223 -1994.1223 3940.6049 -1474.9461 1209.0331 12087.728 -1994.1223 0 1522000 -1994.145 -1994.145 305.02031 -521.11054 1148.0103 288.16116 -1994.145 0 1522100 -1994.147 -1994.147 -44.626411 -29.09052 -82.647733 -22.14098 -1994.147 0 1522200 -1994.1471 -1994.1471 -1.1477816 -2.5679691 -2.0126338 1.1372581 -1994.1471 0 1522300 -1994.1471 -1994.1471 0.95732236 0.18927227 1.1653343 1.5173605 -1994.1471 0 1522400 -1994.1471 -1994.1471 -0.13813144 -0.33993837 0.069359178 -0.14381513 -1994.1471 0 1522499 -1994.1471 -1994.1471 0.05116471 -0.043441914 0.038819423 0.15811662 -1994.1471 0 Loop time of 0.894426 on 1 procs for 527 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.12233887 -1994.14706298 -1994.14706298 Force two-norm initial, final = 9.25735 0.000129713 Force max component initial, final = 8.712 0.000113959 Final line search alpha, max atom move = 1 0.000113959 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64796 | 0.64796 | 0.64796 | 0.0 | 72.44 Neigh | 0.13126 | 0.13126 | 0.13126 | 0.0 | 14.68 Comm | 0.035258 | 0.035258 | 0.035258 | 0.0 | 3.94 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.06 Other | | 0.07928 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 126 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 : 1522499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522499 -1993.7791 -1993.7791 2749.3908 -1114.4826 865.45179 8497.2032 -1993.7791 0 1522500 -1993.7798 -1993.7798 -1923.8849 -2354.9864 -1861.3175 -1555.3509 -1993.7798 0 1522600 -1993.7911 -1993.7911 -40.835855 -77.156889 -58.984974 13.634298 -1993.7911 0 1522700 -1993.7912 -1993.7912 -13.393355 21.355024 -2.3049322 -59.230157 -1993.7912 0 1522800 -1993.7912 -1993.7912 2.7407784 1.0946825 4.3614887 2.766164 -1993.7912 0 1522900 -1993.7912 -1993.7912 1.0918464 -1.1828566 1.2421497 3.2162461 -1993.7912 0 1523000 -1993.7912 -1993.7912 -0.14447391 -0.45425317 -0.26695048 0.28778192 -1993.7912 0 1523100 -1993.7912 -1993.7912 0.36493943 0.04917166 0.25403434 0.79161227 -1993.7912 0 1523200 -1993.7912 -1993.7912 -0.022087974 -0.031388267 -0.014911872 -0.019963783 -1993.7912 0 1523300 -1993.7912 -1993.7912 -1.7328059e-06 -1.5376054e-05 1.5223064e-05 -5.0454279e-06 -1993.7912 0 1523318 -1993.7912 -1993.7912 -1.6470332e-07 -4.6976649e-06 8.0834132e-07 3.3952136e-06 -1993.7912 0 Loop time of 1.37534 on 1 procs for 819 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.77914692 -1993.79115333 -1993.79115333 Force two-norm initial, final = 6.50234 7.46631e-09 Force max component initial, final = 6.12558 3.38712e-09 Final line search alpha, max atom move = 1 3.38712e-09 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0475 | 1.0475 | 1.0475 | 0.0 | 76.16 Neigh | 0.14391 | 0.14391 | 0.14391 | 0.0 | 10.46 Comm | 0.05207 | 0.05207 | 0.05207 | 0.0 | 3.79 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.07 Other | | 0.1308 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523318 -1993.5905 -1993.5905 1530.883 -470.95839 453.25735 4610.35 -1993.5905 0 1523400 -1993.5942 -1993.5942 62.669886 31.700396 23.714452 132.59481 -1993.5942 0 1523500 -1993.5942 -1993.5942 -1.7185352 -4.2065602 4.4641994 -5.4132449 -1993.5942 0 1523600 -1993.5942 -1993.5942 -0.1345955 -3.7770526 1.0921699 2.2810962 -1993.5942 0 1523700 -1993.5942 -1993.5942 -0.34592249 -3.7460435 2.4363942 0.27188183 -1993.5942 0 1523800 -1993.5942 -1993.5942 -0.043362221 -0.026813422 -0.078578241 -0.024694999 -1993.5942 0 1523883 -1993.5942 -1993.5942 0.034670591 0.01053895 0.017178239 0.076294584 -1993.5942 0 Loop time of 0.982694 on 1 procs for 565 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.59051596 -1993.59419757 -1993.59419757 Force two-norm initial, final = 3.5204 8.39045e-05 Force max component initial, final = 3.3241 5.5009e-05 Final line search alpha, max atom move = 1 5.5009e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74185 | 0.74185 | 0.74185 | 0.0 | 75.49 Neigh | 0.11652 | 0.11652 | 0.11652 | 0.0 | 11.86 Comm | 0.036488 | 0.036488 | 0.036488 | 0.0 | 3.71 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.06 Other | | 0.0871 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523883 -1993.5549 -1993.5549 319.35281 -123.19718 139.09619 942.15941 -1993.5549 0 1523900 -1993.555 -1993.555 -28.714605 -33.175169 26.751977 -79.720623 -1993.555 0 1524000 -1993.555 -1993.555 3.1100458 12.365829 -11.321756 8.2860639 -1993.555 0 1524100 -1993.555 -1993.555 -1.8190542 -1.4168158 -2.501077 -1.5392697 -1993.555 0 1524178 -1993.555 -1993.555 -0.38350411 -0.80616562 -0.3372999 -0.00704681 -1993.555 0 Loop time of 0.523763 on 1 procs for 295 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 = -1993.5548511 -1993.55500475 -1993.55500475 Force two-norm initial, final = 0.724472 0.000717078 Force max component initial, final = 0.679365 0.000581316 Final line search alpha, max atom move = 1 0.000581316 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3741 | 0.3741 | 0.3741 | 0.0 | 71.43 Neigh | 0.084024 | 0.084024 | 0.084024 | 0.0 | 16.04 Comm | 0.01957 | 0.01957 | 0.01957 | 0.0 | 3.74 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.05 Other | | 0.04571 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524178 -1993.6723 -1993.6723 -907.87397 305.89363 -277.46339 -2752.0522 -1993.6723 0 1524200 -1993.6735 -1993.6735 78.174654 42.767786 340.65453 -148.89836 -1993.6735 0 1524300 -1993.6736 -1993.6736 4.0435019 5.3325383 10.256763 -3.4587961 -1993.6736 0 1524400 -1993.6736 -1993.6736 -0.49128463 -3.859044 -0.89378835 3.2789785 -1993.6736 0 1524500 -1993.6736 -1993.6736 -4.3852517 -1.8643592 -4.1490736 -7.1423224 -1993.6736 0 1524600 -1993.6736 -1993.6736 0.074179644 -0.12962995 0.21866756 0.13350132 -1993.6736 0 1524700 -1993.6736 -1993.6736 0.0098600842 -0.33670491 0.19171729 0.17456788 -1993.6736 0 1524800 -1993.6736 -1993.6736 -0.045976974 0.025339673 -0.082016714 -0.081253882 -1993.6736 0 1524900 -1993.6736 -1993.6736 0.003446005 0.0024782786 0.0029062587 0.0049534777 -1993.6736 0 1524902 -1993.6736 -1993.6736 0.00059581892 0.004568038 -0.0032266367 0.00044605544 -1993.6736 0 Loop time of 1.40376 on 1 procs for 724 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 = -1993.67233518 -1993.67363826 -1993.67363826 Force two-norm initial, final = 2.0976 4.46094e-06 Force max component initial, final = 1.98447 3.29374e-06 Final line search alpha, max atom move = 1 3.29374e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1255 | 1.1255 | 1.1255 | 0.0 | 80.18 Neigh | 0.11998 | 0.11998 | 0.11998 | 0.0 | 8.55 Comm | 0.045818 | 0.045818 | 0.045818 | 0.0 | 3.26 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.05 Other | | 0.1116 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524902 -1993.9439 -1993.9439 -1946.9549 903.4286 -617.31693 -6126.9764 -1993.9439 0 1525000 -1993.9508 -1993.9508 11.003519 -12.227456 31.086643 14.151369 -1993.9508 0 1525100 -1993.9508 -1993.9508 8.0028231 7.7586948 1.1520525 15.097722 -1993.9508 0 1525200 -1993.9508 -1993.9508 -2.0624788 -4.0225688 -1.129138 -1.0357296 -1993.9508 0 1525300 -1993.9508 -1993.9508 -0.1502169 0.15758567 1.2612146 -1.869451 -1993.9508 0 1525400 -1993.9508 -1993.9508 0.166748 0.1476363 -0.002524446 0.35513214 -1993.9508 0 1525472 -1993.9508 -1993.9508 0.1240037 0.22132728 0.19937506 -0.048691249 -1993.9508 0 Loop time of 1.47461 on 1 procs for 570 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 = -1993.94393004 -1993.95078844 -1993.95078844 Force two-norm initial, final = 4.70271 0.000312091 Force max component initial, final = 4.41783 0.000159565 Final line search alpha, max atom move = 1 0.000159565 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0443 | 1.0443 | 1.0443 | 0.0 | 70.82 Neigh | 0.19723 | 0.19723 | 0.19723 | 0.0 | 13.37 Comm | 0.085555 | 0.085555 | 0.085555 | 0.0 | 5.80 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.05 Other | | 0.1467 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525472 -1994.3697 -1994.3697 -3173.4929 1127.8303 -954.35612 -9693.9528 -1994.3697 0 1525500 -1994.3849 -1994.3849 -274.70396 -893.27264 -128.42543 197.5862 -1994.3849 0 1525600 -1994.3866 -1994.3866 29.729778 21.126475 23.530643 44.532217 -1994.3866 0 1525700 -1994.3867 -1994.3867 11.064755 16.745214 5.6970484 10.752002 -1994.3867 0 1525800 -1994.3867 -1994.3867 3.1771403 -0.65813358 3.0253693 7.1641851 -1994.3867 0 1525900 -1994.3867 -1994.3867 -0.57163174 -3.0309123 5.9857711 -4.6697541 -1994.3867 0 1526000 -1994.3867 -1994.3867 -0.2126844 -0.45856561 -0.2714501 0.091962521 -1994.3867 0 1526100 -1994.3867 -1994.3867 -0.15361469 -0.46351769 -0.19211582 0.19478945 -1994.3867 0 1526200 -1994.3867 -1994.3867 0.023309488 0.022019912 0.025750894 0.022157659 -1994.3867 0 1526300 -1994.3867 -1994.3867 -0.0012401812 -0.0011783555 -0.0014068506 -0.0011353375 -1994.3867 0 1526400 -1994.3867 -1994.3867 -1.4341282e-05 -2.1491403e-05 -8.6463072e-06 -1.2886135e-05 -1994.3867 0 1526496 -1994.3867 -1994.3867 4.7880151e-08 1.1405231e-07 1.1795041e-08 1.77931e-08 -1994.3867 0 Loop time of 2.17764 on 1 procs for 1024 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 = -1994.36965449 -1994.38667047 -1994.38667047 Force two-norm initial, final = 7.4002 9.51092e-11 Force max component initial, final = 6.98894 8.22089e-11 Final line search alpha, max atom move = 1 8.22089e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6289 | 1.6289 | 1.6289 | 0.0 | 74.80 Neigh | 0.23373 | 0.23373 | 0.23373 | 0.0 | 10.73 Comm | 0.097791 | 0.097791 | 0.097791 | 0.0 | 4.49 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 0.06 Other | | 0.2157 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 180 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526496 -1994.9503 -1994.9503 -4131.7045 1497.8544 -1253.1808 -12639.787 -1994.9503 0 1526500 -1994.9682 -1994.9682 3924.2361 5512.4132 9756.3654 -3496.0703 -1994.9682 0 1526600 -1994.9807 -1994.9807 -83.680072 -103.80205 -82.366186 -64.871981 -1994.9807 0 1526700 -1994.9808 -1994.9808 -7.3332183 -11.907126 -0.13372417 -9.958805 -1994.9808 0 1526800 -1994.9808 -1994.9808 -3.4370637 -4.8070783 -0.30477658 -5.1993364 -1994.9808 0 1526900 -1994.9808 -1994.9808 -0.65086628 -0.72528925 0.072767769 -1.3000774 -1994.9808 0 1527000 -1994.9808 -1994.9808 0.10530168 -0.023743602 0.14974968 0.18989897 -1994.9808 0 1527100 -1994.9808 -1994.9808 -0.00061658291 0.071309885 -0.049239689 -0.023919945 -1994.9808 0 1527200 -1994.9808 -1994.9808 -0.00012381742 0.0081668221 -0.0073753742 -0.0011629002 -1994.9808 0 1527300 -1994.9808 -1994.9808 4.2581956e-06 -3.4090061e-06 -6.0319815e-06 2.2215574e-05 -1994.9808 0 1527400 -1994.9808 -1994.9808 5.5951283e-08 -1.4666021e-07 9.8996481e-08 2.1551758e-07 -1994.9808 0 1527417 -1994.9808 -1994.9808 -1.2140454e-08 1.15539e-07 -1.3744881e-07 -1.4511558e-08 -1994.9808 0 Loop time of 2.33748 on 1 procs for 921 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 = -1994.95033676 -1994.9808483 -1994.9808483 Force two-norm initial, final = 9.67353 1.45112e-10 Force max component initial, final = 9.11098 9.90526e-11 Final line search alpha, max atom move = 1 9.90526e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8195 | 1.8195 | 1.8195 | 0.0 | 77.84 Neigh | 0.18862 | 0.18862 | 0.18862 | 0.0 | 8.07 Comm | 0.081184 | 0.081184 | 0.081184 | 0.0 | 3.47 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.05 Other | | 0.2468 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 154 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527417 -1995.6834 -1995.6834 -5064.6987 1846.9846 -1526.4344 -15514.646 -1995.6834 0 1527500 -1995.73 -1995.73 823.5716 602.18865 666.08668 1202.4395 -1995.73 0 1527600 -1995.7305 -1995.7305 -57.880458 -142.94717 -42.647284 11.953085 -1995.7305 0 1527700 -1995.7305 -1995.7305 -0.54952261 -6.6115981 0.8855105 4.0775198 -1995.7305 0 1527800 -1995.7305 -1995.7305 -1.005925 -3.4453499 0.55296381 -0.12538905 -1995.7305 0 1527900 -1995.7305 -1995.7305 -0.69735192 0.37091803 -1.8893693 -0.57360446 -1995.7305 0 1528000 -1995.7305 -1995.7305 1.2436074 1.377111 2.298336 0.055375111 -1995.7305 0 1528100 -1995.7305 -1995.7305 -0.061841584 -0.36633116 0.24750134 -0.066694937 -1995.7305 0 1528200 -1995.7305 -1995.7305 -0.028707157 0.1006011 0.07790813 -0.26463071 -1995.7305 0 1528300 -1995.7305 -1995.7305 -0.054979439 -0.14383053 -0.33046023 0.30935244 -1995.7305 0 1528400 -1995.7305 -1995.7305 0.096819922 0.12455402 0.14922326 0.016682477 -1995.7305 0 1528417 -1995.7305 -1995.7305 -0.00019192918 -0.054897643 0.018878068 0.035443787 -1995.7305 0 Loop time of 2.18178 on 1 procs for 1000 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 = -1995.68338488 -1995.73051373 -1995.73051373 Force two-norm initial, final = 11.8804 5.3201e-05 Force max component initial, final = 11.1804 3.95466e-05 Final line search alpha, max atom move = 1 3.95466e-05 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6491 | 1.6491 | 1.6491 | 0.0 | 75.58 Neigh | 0.2651 | 0.2651 | 0.2651 | 0.0 | 12.15 Comm | 0.084241 | 0.084241 | 0.084241 | 0.0 | 3.86 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.05 Other | | 0.182 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 176 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528417 -1996.5576 -1996.5576 -5894.3881 2069.5539 -1806.3016 -17946.417 -1996.5576 0 1528500 -1996.6209 -1996.6209 -270.62702 -230.85556 -216.16149 -364.86402 -1996.6209 0 1528600 -1996.6223 -1996.6223 -5.3034418 29.617236 -26.604322 -18.923239 -1996.6223 0 1528700 -1996.6223 -1996.6223 3.2712221 4.7926583 -1.3481871 6.3691952 -1996.6223 0 1528800 -1996.6223 -1996.6223 0.347524 5.0972183 -0.44002354 -3.6146227 -1996.6223 0 1528900 -1996.6223 -1996.6223 0.28731875 0.506009 0.29527429 0.060672961 -1996.6223 0 1529000 -1996.6223 -1996.6223 0.15126189 0.17202074 0.25680571 0.024959222 -1996.6223 0 1529100 -1996.6223 -1996.6223 0.014678854 0.02733442 -0.00077255259 0.017474695 -1996.6223 0 1529200 -1996.6223 -1996.6223 2.1368508e-06 -2.6086527e-05 -7.063808e-06 3.9560887e-05 -1996.6223 0 1529225 -1996.6223 -1996.6223 6.7253985e-07 -4.1331365e-06 5.2804637e-06 8.7029229e-07 -1996.6223 0 Loop time of 2.82595 on 1 procs for 808 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.55763367 -1996.62230224 -1996.62230224 Force two-norm initial, final = 13.75 5.49934e-09 Force max component initial, final = 12.9287 3.80289e-09 Final line search alpha, max atom move = 1 3.80289e-09 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1685 | 2.1685 | 2.1685 | 0.0 | 76.74 Neigh | 0.30753 | 0.30753 | 0.30753 | 0.0 | 10.88 Comm | 0.10246 | 0.10246 | 0.10246 | 0.0 | 3.63 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.03 Other | | 0.2463 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 132 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 : 1529225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529225 -1997.5473 -1997.5473 -6642.6152 2187.8364 -2078.0851 -20037.597 -1997.5473 0 1529300 -1997.6267 -1997.6267 62.388111 413.10071 44.290454 -270.22683 -1997.6267 0 1529400 -1997.6279 -1997.6279 -11.729292 -41.888583 21.396591 -14.695884 -1997.6279 0 1529500 -1997.6279 -1997.6279 0.66088422 6.8359151 -22.716492 17.86323 -1997.6279 0 1529600 -1997.6279 -1997.6279 -184.1544 -146.74074 -243.63638 -162.0861 -1997.6279 0 1529700 -1997.6279 -1997.6279 0.058240414 0.10972416 -0.18593692 0.250934 -1997.6279 0 1529800 -1997.6279 -1997.6279 -0.094302526 -0.099357468 -0.21538479 0.031834683 -1997.6279 0 1529900 -1997.6279 -1997.6279 -0.025078898 -0.035484015 -0.020825636 -0.018927043 -1997.6279 0 1530000 -1997.6279 -1997.6279 3.7414932e-06 3.6397205e-06 3.3506526e-06 4.2341063e-06 -1997.6279 0 1530100 -1997.6279 -1997.6279 5.3862701e-08 1.6577626e-07 -1.0325253e-08 6.1370946e-09 -1997.6279 0 1530157 -1997.6279 -1997.6279 -2.5421725e-07 -2.2335015e-07 -3.9340382e-07 -1.4589779e-07 -1997.6279 0 Loop time of 3.28711 on 1 procs for 932 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 = -1997.54733029 -1997.62792641 -1997.62792641 Force two-norm initial, final = 15.3354 3.69143e-10 Force max component initial, final = 14.4301 2.83214e-10 Final line search alpha, max atom move = 1 2.83214e-10 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5168 | 2.5168 | 2.5168 | 0.0 | 76.57 Neigh | 0.36576 | 0.36576 | 0.36576 | 0.0 | 11.13 Comm | 0.11197 | 0.11197 | 0.11197 | 0.0 | 3.41 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.03 Other | | 0.2912 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 190 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530157 -1998.603 -1998.603 -6938.7974 2202.1594 -2391.9086 -20626.643 -1998.603 0 1530200 -1998.6865 -1998.6865 884.98685 1557.0216 -792.7266 1890.6656 -1998.6865 0 1530300 -1998.6906 -1998.6906 -54.272358 -69.075855 -60.716822 -33.024398 -1998.6906 0 1530400 -1998.6907 -1998.6907 1.4111895 24.056643 8.138628 -27.961702 -1998.6907 0 1530500 -1998.6907 -1998.6907 -0.16270094 2.570303 4.1159997 -7.1744055 -1998.6907 0 1530600 -1998.6907 -1998.6907 2.7905291 3.8822435 1.2517217 3.237622 -1998.6907 0 1530700 -1998.6907 -1998.6907 -0.39827339 0.21209568 -0.83323999 -0.57367587 -1998.6907 0 1530800 -1998.6907 -1998.6907 -0.013598937 -0.10744265 -0.090162352 0.1568082 -1998.6907 0 1530900 -1998.6907 -1998.6907 0.066957534 0.16516524 0.085138793 -0.049431435 -1998.6907 0 1531000 -1998.6907 -1998.6907 8.4063262e-05 -8.6287676e-05 0.00022000105 0.00011847641 -1998.6907 0 1531100 -1998.6907 -1998.6907 4.4770649e-07 5.4465264e-07 3.6927448e-07 4.2919236e-07 -1998.6907 0 1531195 -1998.6907 -1998.6907 -8.3310404e-08 -1.5580256e-08 -4.3440804e-09 -2.3000687e-07 -1998.6907 0 Loop time of 3.02296 on 1 procs for 1038 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.60296484 -1998.69073223 -1998.69073223 Force two-norm initial, final = 15.8196 1.79723e-10 Force max component initial, final = 14.8484 1.65583e-10 Final line search alpha, max atom move = 1 1.65583e-10 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2423 | 2.2423 | 2.2423 | 0.0 | 74.18 Neigh | 0.37918 | 0.37918 | 0.37918 | 0.0 | 12.54 Comm | 0.11759 | 0.11759 | 0.11759 | 0.0 | 3.89 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.01 Modify | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 0.04 Other | | 0.2823 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 204 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 : 1531195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531195 -1999.6306 -1999.6306 -6590.5994 2170.3 -2473.581 -19468.517 -1999.6306 0 1531200 -1999.6831 -1999.6831 -6819.3733 -2347.588 -7151.9234 -10958.608 -1999.6831 0 1531300 -1999.7098 -1999.7098 36.622299 547.00168 -69.620581 -367.5142 -1999.7098 0 1531400 -1999.7102 -1999.7102 -12.277271 -28.389256 -11.824647 3.3820904 -1999.7102 0 1531500 -1999.7102 -1999.7102 1.89865 -2.0353086 -2.9728445 10.704103 -1999.7102 0 1531600 -1999.7102 -1999.7102 -6.4070279 -19.031644 -1.6016062 1.4121669 -1999.7102 0 1531700 -1999.7102 -1999.7102 5.1561162 9.7728846 3.5210868 2.1743772 -1999.7102 0 1531800 -1999.7102 -1999.7102 -0.29062527 0.096665369 -0.66872624 -0.29981494 -1999.7102 0 1531900 -1999.7102 -1999.7102 -0.002425449 -0.0039127663 -0.00041679874 -0.0029467821 -1999.7102 0 1532000 -1999.7102 -1999.7102 -0.00057161843 -0.00071132467 -0.00048416923 -0.00051936139 -1999.7102 0 1532100 -1999.7102 -1999.7102 -1.7830368e-06 -2.3449949e-06 -1.5116204e-06 -1.492495e-06 -1999.7102 0 1532115 -1999.7102 -1999.7102 7.8445463e-08 -4.3784658e-07 -2.4486839e-07 9.1805135e-07 -1999.7102 0 Loop time of 3.1598 on 1 procs for 920 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 = -1999.63063853 -1999.71020207 -1999.71020207 Force two-norm initial, final = 14.9715 1.1132e-09 Force max component initial, final = 14.0091 6.60653e-10 Final line search alpha, max atom move = 1 6.60653e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3342 | 2.3342 | 2.3342 | 0.0 | 73.87 Neigh | 0.38818 | 0.38818 | 0.38818 | 0.0 | 12.29 Comm | 0.16349 | 0.16349 | 0.16349 | 0.0 | 5.17 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.009932 | 0.009932 | 0.009932 | 0.0 | 0.31 Other | | 0.2638 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 209 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532115 -2000.4861 -2000.4861 -5474.5516 1888.4937 -2293.1318 -16019.017 -2000.4861 0 1532200 -2000.5382 -2000.5382 157.56859 152.28635 165.41182 155.00761 -2000.5382 0 1532300 -2000.539 -2000.539 -13.755517 -30.778073 -2.6280644 -7.8604131 -2000.539 0 1532400 -2000.5391 -2000.5391 -3.0001121 -3.5951654 -4.6260401 -0.77913062 -2000.5391 0 1532500 -2000.5391 -2000.5391 3.2654121 3.4647795 4.9641213 1.3673354 -2000.5391 0 1532542 -2000.5391 -2000.5391 0.37752116 0.30339691 0.5385417 0.29062487 -2000.5391 0 Loop time of 1.35018 on 1 procs for 427 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 = -2000.48611552 -2000.53905143 -2000.53905143 Force two-norm initial, final = 12.3448 0.000672736 Force max component initial, final = 11.5226 0.000387296 Final line search alpha, max atom move = 1 0.000387296 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9585 | 0.9585 | 0.9585 | 0.0 | 70.99 Neigh | 0.2059 | 0.2059 | 0.2059 | 0.0 | 15.25 Comm | 0.059685 | 0.059685 | 0.059685 | 0.0 | 4.42 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.04 Other | | 0.1255 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 148 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532542 -2000.986 -2000.986 -2969.407 1693.8743 -1689.2212 -8912.8742 -2000.986 0 1532600 -2001.0021 -2001.0021 -515.41424 -360.0726 -725.46559 -460.70453 -2001.0021 0 1532700 -2001.0027 -2001.0027 -64.465407 -7.772946 -69.190677 -116.4326 -2001.0027 0 1532800 -2001.0027 -2001.0027 7.7864358 -5.1776151 14.487741 14.049181 -2001.0027 0 1532900 -2001.0027 -2001.0027 0.22132801 0.25859295 -0.42026096 0.82565205 -2001.0027 0 1533000 -2001.0027 -2001.0027 -0.2539637 -1.0027494 0.94570255 -0.70484424 -2001.0027 0 1533100 -2001.0027 -2001.0027 0.084291529 0.2035908 0.32249039 -0.27320659 -2001.0027 0 1533200 -2001.0027 -2001.0027 -0.076886272 0.094054291 -0.12056484 -0.20414827 -2001.0027 0 1533300 -2001.0027 -2001.0027 -0.00048449262 -0.0019115576 -0.0025832286 0.0030413083 -2001.0027 0 1533322 -2001.0027 -2001.0027 -0.00051681736 -0.00058160677 -0.00073489901 -0.00023394629 -2001.0027 0 Loop time of 2.8191 on 1 procs for 780 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.98597284 -2001.00268382 -2001.00268382 Force two-norm initial, final = 7.00001 7.13012e-07 Force max component initial, final = 6.40923 5.28418e-07 Final line search alpha, max atom move = 1 5.28418e-07 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1378 | 2.1378 | 2.1378 | 0.0 | 75.83 Neigh | 0.31861 | 0.31861 | 0.31861 | 0.0 | 11.30 Comm | 0.13586 | 0.13586 | 0.13586 | 0.0 | 4.82 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.03 Other | | 0.2257 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 188 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 : 1533322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533322 -2000.9691 -2000.9691 249.45803 1053.8845 -890.73004 585.2196 -2000.9691 0 1533400 -2000.9692 -2000.9692 5.1359121 19.29621 13.692246 -17.58072 -2000.9692 0 1533500 -2000.9692 -2000.9692 0.72055215 1.6173386 -0.49495966 1.0392775 -2000.9692 0 1533600 -2000.9692 -2000.9692 0.62735778 0.29274823 0.43439356 1.1549316 -2000.9692 0 1533700 -2000.9692 -2000.9692 -0.16954456 0.031325599 -0.30494778 -0.23501149 -2000.9692 0 1533754 -2000.9692 -2000.9692 0.00085480536 -0.0019046409 0.0075386774 -0.0030696204 -2000.9692 0 Loop time of 1.11866 on 1 procs for 432 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 = -2000.96906532 -2000.96915209 -2000.96915209 Force two-norm initial, final = 1.08711 2.01641e-05 Force max component initial, final = 0.75773 5.42045e-06 Final line search alpha, max atom move = 1 5.42045e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9108 | 0.9108 | 0.9108 | 0.0 | 81.42 Neigh | 0.062222 | 0.062222 | 0.062222 | 0.0 | 5.56 Comm | 0.055439 | 0.055439 | 0.055439 | 0.0 | 4.96 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.04 Other | | 0.08962 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 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 : 1533754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533754 -2000.4048 -2000.4048 3901.9333 425.77567 111.16549 11168.859 -2000.4048 0 1533800 -2000.427 -2000.427 -180.88186 263.75005 -1184.931 378.53534 -2000.427 0 1533900 -2000.428 -2000.428 70.206782 82.823047 60.254357 67.542943 -2000.428 0 1534000 -2000.428 -2000.428 -2.4692247 -0.86748753 -3.7409564 -2.7992302 -2000.428 0 1534100 -2000.428 -2000.428 -1.9435424 -0.72092311 -3.2228247 -1.8868794 -2000.428 0 1534200 -2000.428 -2000.428 -0.2810361 -0.84420718 -0.029358425 0.0304573 -2000.428 0 1534300 -2000.428 -2000.428 -0.22558579 -0.34326626 -0.54932695 0.21583585 -2000.428 0 1534400 -2000.428 -2000.428 -0.16046384 -0.10713318 -0.065638876 -0.30861947 -2000.428 0 1534435 -2000.428 -2000.428 0.056201217 0.026970419 0.099066688 0.042566545 -2000.428 0 Loop time of 2.01132 on 1 procs for 681 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 = -2000.40475795 -2000.42804313 -2000.42804313 Force two-norm initial, final = 8.49995 0.000135137 Force max component initial, final = 8.03037 7.12411e-05 Final line search alpha, max atom move = 1 7.12411e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4594 | 1.4594 | 1.4594 | 0.0 | 72.56 Neigh | 0.29223 | 0.29223 | 0.29223 | 0.0 | 14.53 Comm | 0.06518 | 0.06518 | 0.06518 | 0.0 | 3.24 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.04 Other | | 0.1935 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 150 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534435 -1999.4275 -1999.4275 6758.267 -599.79015 950.23662 19924.354 -1999.4275 0 1534500 -1999.4975 -1999.4975 -343.66624 -755.26709 -232.65663 -43.075015 -1999.4975 0 1534600 -1999.4988 -1999.4988 -23.849029 -23.060668 -48.134278 -0.35213981 -1999.4988 0 1534700 -1999.4988 -1999.4988 7.4567249 7.8778027 8.3977649 6.094607 -1999.4988 0 1534800 -1999.4988 -1999.4988 -0.17806453 3.1717134 -0.23737846 -3.4685285 -1999.4988 0 1534900 -1999.4988 -1999.4988 0.003038961 0.14273091 0.04904821 -0.18266224 -1999.4988 0 1535000 -1999.4988 -1999.4988 0.17547608 0.18642772 0.13231728 0.20768323 -1999.4988 0 1535100 -1999.4988 -1999.4988 0.048048424 -0.01619647 0.08818195 0.072159793 -1999.4988 0 1535200 -1999.4988 -1999.4988 -0.00022514669 -0.00016980659 -0.00038816101 -0.00011747247 -1999.4988 0 1535300 -1999.4988 -1999.4988 -1.0204487e-07 -1.5372594e-07 -5.9925425e-07 4.4684557e-07 -1999.4988 0 1535365 -1999.4988 -1999.4988 -1.4483e-08 -2.1118477e-08 -7.8060823e-08 5.5730301e-08 -1999.4988 0 Loop time of 3.30246 on 1 procs for 930 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.4275114 -1999.49876881 -1999.49876881 Force two-norm initial, final = 15.1798 1.16675e-10 Force max component initial, final = 14.3282 5.61518e-11 Final line search alpha, max atom move = 1 5.61518e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4653 | 2.4653 | 2.4653 | 0.0 | 74.65 Neigh | 0.45012 | 0.45012 | 0.45012 | 0.0 | 13.63 Comm | 0.11296 | 0.11296 | 0.11296 | 0.0 | 3.42 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.03 Other | | 0.2728 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 196 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535365 -1998.2471 -1998.2471 8587.0451 -1258.2341 1488.8769 25530.493 -1998.2471 0 1535400 -1998.3526 -1998.3526 -131.38098 -605.46501 -395.12506 606.44714 -1998.3526 0 1535500 -1998.3582 -1998.3582 -81.967712 -84.512062 -130.55027 -30.840806 -1998.3582 0 1535600 -1998.3583 -1998.3583 6.4981793 7.3836366 -1.249702 13.360603 -1998.3583 0 1535700 -1998.3583 -1998.3583 -7.3573384 -3.9091495 -10.572381 -7.5904851 -1998.3583 0 1535800 -1998.3583 -1998.3583 -0.03827785 -0.14890402 -0.048268432 0.082338905 -1998.3583 0 1535900 -1998.3583 -1998.3583 -0.21010701 -0.12194919 -0.28044488 -0.22792697 -1998.3583 0 1536000 -1998.3583 -1998.3583 -0.028898056 -0.039005251 -0.015407385 -0.032281532 -1998.3583 0 1536100 -1998.3583 -1998.3583 -0.0013921761 0.01292786 -0.013788246 -0.0033161423 -1998.3583 0 1536134 -1998.3583 -1998.3583 -0.00022897157 -0.00042411069 -1.6211947e-05 -0.00024659207 -1998.3583 0 Loop time of 1.90328 on 1 procs for 769 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 = -1998.2470815 -1998.35831038 -1998.35831038 Force two-norm initial, final = 19.4517 4.80258e-07 Force max component initial, final = 18.3658 3.05259e-07 Final line search alpha, max atom move = 1 3.05259e-07 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3175 | 1.3175 | 1.3175 | 0.0 | 69.22 Neigh | 0.35399 | 0.35399 | 0.35399 | 0.0 | 18.60 Comm | 0.072551 | 0.072551 | 0.072551 | 0.0 | 3.81 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.04 Other | | 0.1583 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 174 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536134 -1997.0358 -1997.0358 9189.3152 -1711.1525 1709.1638 27569.934 -1997.0358 0 1536200 -1997.159 -1997.159 303.40197 477.53402 147.90131 284.77058 -1997.159 0 1536300 -1997.1617 -1997.1617 -5.7132229 -0.67528727 0.91892143 -17.383303 -1997.1617 0 1536400 -1997.1617 -1997.1617 -5.5789253 -7.1310215 -6.5182963 -3.0874581 -1997.1617 0 1536500 -1997.1617 -1997.1617 -6.592272 -8.2867803 10.85026 -22.340296 -1997.1617 0 1536600 -1997.1617 -1997.1617 -0.0041795359 -4.1427132 5.3903303 -1.2601557 -1997.1617 0 1536700 -1997.1617 -1997.1617 -0.029181961 -0.071452224 0.096605111 -0.11269877 -1997.1617 0 1536800 -1997.1617 -1997.1617 -0.089705442 -0.020799998 -0.12038715 -0.12792918 -1997.1617 0 1536877 -1997.1617 -1997.1617 0.0059382356 -0.0034136104 -0.00082454245 0.02205286 -1997.1617 0 Loop time of 1.57459 on 1 procs for 743 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 = -1997.03575723 -1997.1617281 -1997.1617281 Force two-norm initial, final = 21.0053 1.6906e-05 Force max component initial, final = 19.8411 1.58697e-05 Final line search alpha, max atom move = 1 1.58697e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1839 | 1.1839 | 1.1839 | 0.0 | 75.19 Neigh | 0.22546 | 0.22546 | 0.22546 | 0.0 | 14.32 Comm | 0.049649 | 0.049649 | 0.049649 | 0.0 | 3.15 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.05 Other | | 0.1146 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 156 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536877 -1995.897 -1995.897 8864.152 -2081.5145 1715.4028 26958.568 -1995.897 0 1536900 -1996.0028 -1996.0028 -51.238954 -274.84628 -2298.7905 2419.9199 -1996.0028 0 1537000 -1996.0153 -1996.0153 -7.4472677 505.77739 248.9039 -777.02309 -1996.0153 0 1537100 -1996.0156 -1996.0156 15.21013 -38.765816 44.205122 40.191082 -1996.0156 0 1537200 -1996.0156 -1996.0156 -3.0493305 -6.5474865 -0.53732656 -2.0631784 -1996.0156 0 1537300 -1996.0156 -1996.0156 2.845185 2.3119341 3.7029228 2.5206981 -1996.0156 0 1537400 -1996.0156 -1996.0156 0.72116905 1.2690308 -0.22959443 1.1240708 -1996.0156 0 1537500 -1996.0156 -1996.0156 0.29040797 0.61925092 -0.025773313 0.27774629 -1996.0156 0 1537600 -1996.0156 -1996.0156 0.0016657522 0.0028529212 0.001899346 0.00024498953 -1996.0156 0 1537700 -1996.0156 -1996.0156 7.1512026e-06 9.4349846e-06 1.017964e-05 1.8389832e-06 -1996.0156 0 1537800 -1996.0156 -1996.0156 1.1263354e-07 4.2293042e-07 -2.6936411e-07 1.843343e-07 -1996.0156 0 1537878 -1996.0156 -1996.0156 -1.5872822e-07 -1.7583191e-07 -2.4693304e-07 -5.3419708e-08 -1996.0156 0 Loop time of 2.43364 on 1 procs for 1001 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 = -1995.89704772 -1996.01564839 -1996.01564839 Force two-norm initial, final = 20.5434 2.24291e-10 Force max component initial, final = 19.41 1.7786e-10 Final line search alpha, max atom move = 1 1.7786e-10 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8418 | 1.8418 | 1.8418 | 0.0 | 75.68 Neigh | 0.20326 | 0.20326 | 0.20326 | 0.0 | 8.35 Comm | 0.11282 | 0.11282 | 0.11282 | 0.0 | 4.64 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.05 Other | | 0.2744 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 189 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537878 -1994.8851 -1994.8851 8179.1611 -2021.6177 1726.7907 24832.31 -1994.8851 0 1537900 -1994.9739 -1994.9739 76.634148 711.33347 443.3651 -924.79612 -1994.9739 0 1538000 -1994.9844 -1994.9844 -157.62987 -385.6144 -142.20415 54.928921 -1994.9844 0 1538100 -1994.9845 -1994.9845 -21.835445 -90.050359 -1.4207228 25.964747 -1994.9845 0 1538200 -1994.9845 -1994.9845 9.6989803 19.629402 -1.8218347 11.289373 -1994.9845 0 1538300 -1994.9845 -1994.9845 3.9643077 1.3129113 6.2958779 4.2841339 -1994.9845 0 1538400 -1994.9845 -1994.9845 -0.37423689 -0.066255927 -0.69204218 -0.36441255 -1994.9845 0 1538446 -1994.9845 -1994.9845 0.047501872 0.059909932 0.065146826 0.017448857 -1994.9845 0 Loop time of 1.53391 on 1 procs for 568 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 = -1994.88508889 -1994.98450888 -1994.98450888 Force two-norm initial, final = 18.9114 7.88914e-05 Force max component initial, final = 17.8872 4.69445e-05 Final line search alpha, max atom move = 1 4.69445e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97243 | 0.97243 | 0.97243 | 0.0 | 63.40 Neigh | 0.35844 | 0.35844 | 0.35844 | 0.0 | 23.37 Comm | 0.084343 | 0.084343 | 0.084343 | 0.0 | 5.50 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.04 Other | | 0.1179 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 238 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538446 -1994.0225 -1994.0225 6926.6014 -1977.1985 1369.2855 21387.717 -1994.0225 0 1538500 -1994.0946 -1994.0946 17.888794 -10.626911 -163.83847 228.13176 -1994.0946 0 1538600 -1994.0972 -1994.0972 -33.506634 -33.335465 -50.423398 -16.761038 -1994.0972 0 1538700 -1994.0972 -1994.0972 -181.13341 -218.0449 -253.20087 -72.154457 -1994.0972 0 1538800 -1994.0972 -1994.0972 7.2864316 19.172941 1.9385882 0.74776535 -1994.0972 0 1538900 -1994.0972 -1994.0972 -0.38214088 -0.42480296 -0.42401223 -0.29760746 -1994.0972 0 1539000 -1994.0972 -1994.0972 -0.041497503 -0.016055591 -0.08105617 -0.02738075 -1994.0972 0 1539100 -1994.0972 -1994.0972 0.0038455512 0.0003293186 0.014989442 -0.0037821072 -1994.0972 0 1539200 -1994.0972 -1994.0972 2.4810539e-07 5.0020738e-05 -4.8591612e-05 -6.8480954e-07 -1994.0972 0 1539232 -1994.0972 -1994.0972 2.1184557e-07 1.8140816e-07 2.9173726e-07 1.6239129e-07 -1994.0972 0 Loop time of 1.80865 on 1 procs for 786 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 = -1994.0224918 -1994.09724532 -1994.09724532 Force two-norm initial, final = 16.2984 3.06089e-10 Force max component initial, final = 15.4127 2.10307e-10 Final line search alpha, max atom move = 1 2.10307e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3431 | 1.3431 | 1.3431 | 0.0 | 74.26 Neigh | 0.21987 | 0.21987 | 0.21987 | 0.0 | 12.16 Comm | 0.092106 | 0.092106 | 0.092106 | 0.0 | 5.09 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.05 Other | | 0.1525 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 189 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 : 1539232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539232 -1993.3138 -1993.3138 5767.7348 -1742.4831 1135.4021 17910.285 -1993.3138 0 1539300 -1993.3648 -1993.3648 -726.5319 -1141.4755 -1155.9577 117.83745 -1993.3648 0 1539400 -1993.3658 -1993.3658 -1.4483428 -43.648129 22.671172 16.631929 -1993.3658 0 1539500 -1993.3659 -1993.3659 5.4138887 -4.8669422 11.694814 9.4137946 -1993.3659 0 1539600 -1993.3659 -1993.3659 1.4520415 0.86740259 3.9544033 -0.46568127 -1993.3659 0 1539700 -1993.3659 -1993.3659 -0.98871967 0.0112226 -1.4430939 -1.5342877 -1993.3659 0 1539800 -1993.3659 -1993.3659 -0.021532544 -0.15556211 0.049850952 0.041113529 -1993.3659 0 1539900 -1993.3659 -1993.3659 -0.0012756962 -0.0019372751 -0.00090577567 -0.0009840378 -1993.3659 0 1540000 -1993.3659 -1993.3659 -2.0457193e-07 -1.1297034e-07 -4.5119436e-07 -4.9551078e-08 -1993.3659 0 1540030 -1993.3659 -1993.3659 7.4953819e-09 5.3524011e-08 -1.8887806e-08 -1.2150059e-08 -1993.3659 0 Loop time of 1.94494 on 1 procs for 798 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 = -1993.31377764 -1993.36585377 -1993.36585377 Force two-norm initial, final = 13.6357 7.26705e-11 Force max component initial, final = 12.9117 3.86001e-11 Final line search alpha, max atom move = 1 3.86001e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4367 | 1.4367 | 1.4367 | 0.0 | 73.87 Neigh | 0.2288 | 0.2288 | 0.2288 | 0.0 | 11.76 Comm | 0.07787 | 0.07787 | 0.07787 | 0.0 | 4.00 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.05 Other | | 0.2004 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 161 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 : 1540030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540030 -1992.7597 -1992.7597 4469.8568 -1420.3941 852.11915 13977.845 -1992.7597 0 1540100 -1992.7914 -1992.7914 0.49763915 -89.92674 74.607596 16.812062 -1992.7914 0 1540200 -1992.792 -1992.792 5.5918818 6.7190722 75.887641 -65.831068 -1992.792 0 1540300 -1992.792 -1992.792 -3.7083889 4.3235378 10.265684 -25.714388 -1992.792 0 1540400 -1992.792 -1992.792 3.5355821 1.1438194 2.4649234 6.9980037 -1992.792 0 1540500 -1992.792 -1992.792 0.51673835 1.0927216 0.31577462 0.14171881 -1992.792 0 1540600 -1992.792 -1992.792 0.22007635 0.53855822 -0.030866535 0.15253738 -1992.792 0 1540700 -1992.792 -1992.792 -0.17276481 -0.20332436 -0.29536713 -0.019602935 -1992.792 0 1540800 -1992.792 -1992.792 0.003270017 -0.024730227 0.039003794 -0.0044635158 -1992.792 0 1540900 -1992.792 -1992.792 0.0004386154 0.00032687648 0.00045883037 0.00053013934 -1992.792 0 1541000 -1992.792 -1992.792 1.7837596e-06 -9.4323377e-07 -9.7619331e-06 1.6056446e-05 -1992.792 0 1541091 -1992.792 -1992.792 5.4095523e-08 -4.7834439e-07 5.064234e-07 1.3420756e-07 -1992.792 0 Loop time of 2.64388 on 1 procs for 1061 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 = -1992.75965145 -1992.7920067 -1992.7920067 Force two-norm initial, final = 10.6453 9.6244e-10 Force max component initial, final = 10.08 3.6529e-10 Final line search alpha, max atom move = 1 3.6529e-10 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9797 | 1.9797 | 1.9797 | 0.0 | 74.88 Neigh | 0.29426 | 0.29426 | 0.29426 | 0.0 | 11.13 Comm | 0.095491 | 0.095491 | 0.095491 | 0.0 | 3.61 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.04 Other | | 0.273 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 155 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541091 -1992.3572 -1992.3572 3187.0748 -1168.7918 611.1868 10118.829 -1992.3572 0 1541100 -1992.3704 -1992.3704 -2537.8582 2172.5434 -6547.3194 -3238.7984 -1992.3704 0 1541200 -1992.3743 -1992.3743 19.16477 41.106394 28.148148 -11.760234 -1992.3743 0 1541300 -1992.3744 -1992.3744 -11.277388 -8.8689458 -30.485987 5.5227689 -1992.3744 0 1541400 -1992.3744 -1992.3744 0.16564837 0.45287797 0.12627593 -0.082208795 -1992.3744 0 1541500 -1992.3744 -1992.3744 -0.069774683 0.70629043 -0.38270625 -0.53290822 -1992.3744 0 1541600 -1992.3744 -1992.3744 -0.14417419 0.14715898 -0.16695475 -0.4127268 -1992.3744 0 1541700 -1992.3744 -1992.3744 -0.025802622 -0.043452404 0.022663943 -0.056619404 -1992.3744 0 1541800 -1992.3744 -1992.3744 0.010432031 0.14066945 -0.072254746 -0.03711861 -1992.3744 0 1541900 -1992.3744 -1992.3744 0.0023908401 0.002153057 0.0026292001 0.002390263 -1992.3744 0 1542000 -1992.3744 -1992.3744 0.00019040369 0.00012549431 0.00017150769 0.00027420907 -1992.3744 0 1542068 -1992.3744 -1992.3744 -1.7097885e-06 -9.3901397e-07 -2.8853617e-06 -1.30499e-06 -1992.3744 0 Loop time of 2.73334 on 1 procs for 977 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 = -1992.35721857 -1992.37444623 -1992.37444623 Force two-norm initial, final = 7.71551 5.40368e-09 Force max component initial, final = 7.29902 2.08166e-09 Final line search alpha, max atom move = 1 2.08166e-09 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1967 | 2.1967 | 2.1967 | 0.0 | 80.37 Neigh | 0.22907 | 0.22907 | 0.22907 | 0.0 | 8.38 Comm | 0.086891 | 0.086891 | 0.086891 | 0.0 | 3.18 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.04 Other | | 0.2194 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542068 -1992.1038 -1992.1038 2070.7887 -698.15549 435.84724 6474.6745 -1992.1038 0 1542100 -1992.1104 -1992.1104 99.077443 -83.031727 248.69568 131.56838 -1992.1104 0 1542200 -1992.1108 -1992.1108 -7.4760333 -0.60281864 -9.2073499 -12.617931 -1992.1108 0 1542300 -1992.1108 -1992.1108 0.35594606 -1.0532904 1.2859726 0.83515602 -1992.1108 0 1542400 -1992.1108 -1992.1108 0.3645335 3.1436628 -0.77040637 -1.279656 -1992.1108 0 1542500 -1992.1108 -1992.1108 0.85663953 0.87299177 0.92973309 0.76719373 -1992.1108 0 1542600 -1992.1108 -1992.1108 -0.38721573 -0.94553745 -0.079940173 -0.13616955 -1992.1108 0 1542700 -1992.1108 -1992.1108 -0.10089706 0.090801861 -0.11357992 -0.27991314 -1992.1108 0 1542800 -1992.1108 -1992.1108 0.15562665 0.23315796 0.25560029 -0.021878286 -1992.1108 0 1542900 -1992.1108 -1992.1108 6.0631241e-06 2.3242071e-05 1.0099984e-05 -1.5152683e-05 -1992.1108 0 1543000 -1992.1108 -1992.1108 -2.2036293e-07 3.5038282e-06 -9.9618049e-06 5.7968879e-06 -1992.1108 0 1543100 -1992.1108 -1992.1108 -1.6691189e-07 -9.7806615e-08 -2.929574e-07 -1.0997166e-07 -1992.1108 0 1543102 -1992.1108 -1992.1108 -1.5035794e-08 -1.3540429e-08 -8.8298978e-09 -2.2737055e-08 -1992.1108 0 Loop time of 1.98173 on 1 procs for 1034 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.1037855 -1992.11078967 -1992.11078967 Force two-norm initial, final = 4.92711 3.70968e-11 Force max component initial, final = 4.67127 1.64041e-11 Final line search alpha, max atom move = 1 1.64041e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5664 | 1.5664 | 1.5664 | 0.0 | 79.04 Neigh | 0.15155 | 0.15155 | 0.15155 | 0.0 | 7.65 Comm | 0.062722 | 0.062722 | 0.062722 | 0.0 | 3.17 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.05 Other | | 0.1997 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 121 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 : 1543102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543102 -1991.9974 -1991.9974 899.7467 -197.64814 170.58906 2726.2992 -1991.9974 0 1543200 -1991.9987 -1991.9987 -47.737921 -20.214328 -37.23625 -85.763184 -1991.9987 0 1543300 -1991.9987 -1991.9987 -18.942411 -13.197077 -10.59525 -33.034905 -1991.9987 0 1543400 -1991.9987 -1991.9987 -1.1395023 -1.5142309 0.95242576 -2.8567019 -1991.9987 0 1543500 -1991.9987 -1991.9987 -0.1169885 -0.20603008 -0.062000292 -0.08293512 -1991.9987 0 1543600 -1991.9987 -1991.9987 -0.16177862 -0.19926794 -0.08098291 -0.20508502 -1991.9987 0 1543700 -1991.9987 -1991.9987 -0.062910467 -0.080463503 -0.075537841 -0.032730058 -1991.9987 0 1543800 -1991.9987 -1991.9987 -0.043796587 -0.0096684752 -0.0024497464 -0.11927154 -1991.9987 0 1543858 -1991.9987 -1991.9987 -0.0039251796 -0.10260166 0.13358839 -0.042762267 -1991.9987 0 Loop time of 1.82966 on 1 procs for 756 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 = -1991.99740808 -1991.99868379 -1991.99868379 Force two-norm initial, final = 2.06902 0.000125944 Force max component initial, final = 1.96718 9.63968e-05 Final line search alpha, max atom move = 1 9.63968e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.476 | 1.476 | 1.476 | 0.0 | 80.67 Neigh | 0.11922 | 0.11922 | 0.11922 | 0.0 | 6.52 Comm | 0.090395 | 0.090395 | 0.090395 | 0.0 | 4.94 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.04 Other | | 0.143 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543858 -1992.037 -1992.037 -305.33763 68.5589 -25.621216 -958.95058 -1992.037 0 1543900 -1992.0371 -1992.0371 42.39492 62.312646 68.098682 -3.2265683 -1992.0371 0 1544000 -1992.0371 -1992.0371 4.6573722 7.1156452 4.681919 2.1745524 -1992.0371 0 1544100 -1992.0371 -1992.0371 0.25803441 -0.15825615 1.0767681 -0.14440877 -1992.0371 0 1544200 -1992.0371 -1992.0371 -0.62415922 -0.46855487 -1.3113832 -0.092539555 -1992.0371 0 1544300 -1992.0371 -1992.0371 -8.3314027e-05 -0.0037363881 0.0064246384 -0.0029381924 -1992.0371 0 1544400 -1992.0371 -1992.0371 7.6009076e-05 5.4008141e-05 6.5147377e-05 0.00010887171 -1992.0371 0 1544500 -1992.0371 -1992.0371 -1.5236557e-06 -1.5436319e-06 -2.2489807e-06 -7.7835458e-07 -1992.0371 0 1544540 -1992.0371 -1992.0371 -2.2896697e-07 -5.6906131e-07 -1.7906096e-07 6.1221368e-08 -1992.0371 0 Loop time of 2.41875 on 1 procs for 682 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 = -1992.0370044 -1992.03714936 -1992.03714936 Force two-norm initial, final = 0.722449 6.67812e-10 Force max component initial, final = 0.691977 4.10626e-10 Final line search alpha, max atom move = 1 4.10626e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9093 | 1.9093 | 1.9093 | 0.0 | 78.94 Neigh | 0.15012 | 0.15012 | 0.15012 | 0.0 | 6.21 Comm | 0.10615 | 0.10615 | 0.10615 | 0.0 | 4.39 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.03 Other | | 0.2522 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 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 : 1544540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544540 -1992.2233 -1992.2233 -1347.8629 571.42535 -264.59095 -4350.4231 -1992.2233 0 1544600 -1992.2266 -1992.2266 320.81475 383.8296 496.3311 82.283564 -1992.2266 0 1544700 -1992.2267 -1992.2267 -3.1513162 -0.062625101 -5.816456 -3.5748676 -1992.2267 0 1544800 -1992.2267 -1992.2267 0.0594893 0.063714648 -1.722608 1.8373613 -1992.2267 0 1544900 -1992.2267 -1992.2267 -0.23115545 -0.15578494 -0.27834318 -0.25933824 -1992.2267 0 1545000 -1992.2267 -1992.2267 -0.00017431491 -0.00010130621 0.00072866435 -0.0011503029 -1992.2267 0 1545100 -1992.2267 -1992.2267 0.00083698356 0.0014911274 0.00054002061 0.00047980268 -1992.2267 0 1545200 -1992.2267 -1992.2267 2.4774274e-06 5.9484747e-07 1.2753788e-06 5.562056e-06 -1992.2267 0 1545281 -1992.2267 -1992.2267 9.5733667e-08 5.7373934e-08 9.1915621e-08 1.3791145e-07 -1992.2267 0 Loop time of 2.47162 on 1 procs for 741 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.22332011 -1992.22673155 -1992.22673155 Force two-norm initial, final = 3.32196 3.00426e-10 Force max component initial, final = 3.1392 9.9515e-11 Final line search alpha, max atom move = 1 9.9515e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7984 | 1.7984 | 1.7984 | 0.0 | 72.76 Neigh | 0.31446 | 0.31446 | 0.31446 | 0.0 | 12.72 Comm | 0.070267 | 0.070267 | 0.070267 | 0.0 | 2.84 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.04 Other | | 0.2874 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545281 -1992.557 -1992.557 -2452.4494 881.27313 -470.9314 -7767.6899 -1992.557 0 1545300 -1992.5664 -1992.5664 -142.70201 -150.75897 -277.89155 0.54447216 -1992.5664 0 1545400 -1992.568 -1992.568 -69.596179 -60.492351 -19.294499 -129.00169 -1992.568 0 1545500 -1992.568 -1992.568 -8.1838353 -14.023351 -5.6855094 -4.8426453 -1992.568 0 1545600 -1992.568 -1992.568 1.5069667 1.2541994 1.3948833 1.8718173 -1992.568 0 1545700 -1992.568 -1992.568 -2.791497 -2.7156767 -1.0435701 -4.6152443 -1992.568 0 1545800 -1992.568 -1992.568 -0.052138025 0.21684511 -0.18388577 -0.18937342 -1992.568 0 1545900 -1992.568 -1992.568 -0.18231084 -0.14224831 -0.29190292 -0.11278129 -1992.568 0 1545987 -1992.568 -1992.568 -0.22699141 -0.25281782 -0.30438095 -0.12377546 -1992.568 0 Loop time of 2.22138 on 1 procs for 706 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 = -1992.55695726 -1992.56798882 -1992.56798882 Force two-norm initial, final = 5.91813 0.000300766 Force max component initial, final = 5.60456 0.000219586 Final line search alpha, max atom move = 1 0.000219586 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7236 | 1.7236 | 1.7236 | 0.0 | 77.59 Neigh | 0.17934 | 0.17934 | 0.17934 | 0.0 | 8.07 Comm | 0.081152 | 0.081152 | 0.081152 | 0.0 | 3.65 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.04 Other | | 0.2362 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62453 ave 62453 max 62453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62453 Ave neighs/atom = 538.388 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 : 1545987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545987 -1993.0407 -1993.0407 -3511.4987 1167.5779 -648.21579 -11053.858 -1993.0407 0 1546000 -1993.0591 -1993.0591 -721.30176 -523.76463 -709.56331 -930.57734 -1993.0591 0 1546100 -1993.0634 -1993.0634 34.184323 43.635157 24.289998 34.627813 -1993.0634 0 1546200 -1993.0635 -1993.0635 -3.8245489 -58.986028 23.487577 24.024804 -1993.0635 0 1546300 -1993.0635 -1993.0635 2.3561703 3.7483376 2.2925768 1.0275964 -1993.0635 0 1546400 -1993.0635 -1993.0635 0.062492917 1.4352077 -0.21169397 -1.036035 -1993.0635 0 1546500 -1993.0635 -1993.0635 0.068077128 0.030405656 0.051821864 0.12200386 -1993.0635 0 1546555 -1993.0635 -1993.0635 0.2504701 0.22348449 0.17247921 0.3554466 -1993.0635 0 Loop time of 1.57257 on 1 procs for 568 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 = -1993.0407313 -1993.06354207 -1993.06354207 Force two-norm initial, final = 8.41637 0.000336794 Force max component initial, final = 7.97436 0.000256423 Final line search alpha, max atom move = 1 0.000256423 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.05 | 1.05 | 1.05 | 0.0 | 66.77 Neigh | 0.32257 | 0.32257 | 0.32257 | 0.0 | 20.51 Comm | 0.06064 | 0.06064 | 0.06064 | 0.0 | 3.86 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.05 Other | | 0.1385 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 171 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546555 -1993.6781 -1993.6781 -4655.0324 1308.0974 -959.62163 -14313.573 -1993.6781 0 1546600 -1993.7142 -1993.7142 -470.19241 357.70267 -1744.3688 -23.911113 -1993.7142 0 1546700 -1993.7167 -1993.7167 95.023557 308.08722 -59.936859 36.920314 -1993.7167 0 1546800 -1993.7169 -1993.7169 -38.069561 -19.377361 -29.992531 -64.838792 -1993.7169 0 1546900 -1993.7169 -1993.7169 -14.090166 -10.316601 -5.4130643 -26.540833 -1993.7169 0 1547000 -1993.7169 -1993.7169 -1.0236513 -0.88224243 -1.1865758 -1.0021357 -1993.7169 0 1547100 -1993.7169 -1993.7169 -0.69320614 -0.68540273 -0.87255598 -0.52165972 -1993.7169 0 1547200 -1993.7169 -1993.7169 -0.26109698 -0.30989748 -0.14824721 -0.32514625 -1993.7169 0 1547300 -1993.7169 -1993.7169 -0.087226362 -0.1263799 -0.025052503 -0.11024668 -1993.7169 0 1547400 -1993.7169 -1993.7169 -0.01347717 -0.004872714 -0.022429555 -0.01312924 -1993.7169 0 1547500 -1993.7169 -1993.7169 -2.4215216e-05 -3.4407152e-05 5.7093162e-05 -9.5331658e-05 -1993.7169 0 1547523 -1993.7169 -1993.7169 8.2633041e-06 -7.7244883e-07 2.9856906e-05 -4.2945453e-06 -1993.7169 0 Loop time of 3.012 on 1 procs for 968 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 = -1993.67813121 -1993.71686244 -1993.71686244 Force two-norm initial, final = 10.887 4.91249e-08 Force max component initial, final = 10.3236 2.15285e-08 Final line search alpha, max atom move = 1 2.15285e-08 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1945 | 2.1945 | 2.1945 | 0.0 | 72.86 Neigh | 0.45519 | 0.45519 | 0.45519 | 0.0 | 15.11 Comm | 0.14009 | 0.14009 | 0.14009 | 0.0 | 4.65 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.01 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.04 Other | | 0.2208 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62461 ave 62461 max 62461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62461 Ave neighs/atom = 538.457 Neighbor list builds = 198 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547523 -1994.4698 -1994.4698 -5639.4258 1503.5326 -1112.0375 -17309.772 -1994.4698 0 1547600 -1994.5267 -1994.5267 159.53275 816.45018 -918.71724 580.8653 -1994.5267 0 1547700 -1994.5277 -1994.5277 51.547694 59.562412 25.4761 69.604569 -1994.5277 0 1547800 -1994.5277 -1994.5277 -46.215282 -71.368801 -3.6675648 -63.60948 -1994.5277 0 1547900 -1994.5277 -1994.5277 3.2841591 0.90519089 4.6696614 4.2776251 -1994.5277 0 1548000 -1994.5277 -1994.5277 1.163691 0.72464588 1.2301664 1.5362609 -1994.5277 0 1548100 -1994.5277 -1994.5277 -0.18082299 -0.20814834 -0.13987504 -0.19444558 -1994.5277 0 1548200 -1994.5277 -1994.5277 -0.03876804 -0.016340784 -0.09343142 -0.0065319147 -1994.5277 0 1548300 -1994.5277 -1994.5277 -0.0070425815 -0.037709946 0.037610121 -0.02102792 -1994.5277 0 1548400 -1994.5277 -1994.5277 0.0012655263 0.0013191129 0.0011912983 0.0012861677 -1994.5277 0 1548500 -1994.5277 -1994.5277 1.8791421e-05 4.5259041e-05 1.2494376e-05 -1.3791549e-06 -1994.5277 0 1548600 -1994.5277 -1994.5277 -1.6094634e-06 -1.854061e-05 1.6675073e-05 -2.9628533e-06 -1994.5277 0 1548700 -1994.5277 -1994.5277 -5.7672557e-08 -2.0486945e-07 1.1572323e-07 -8.3871444e-08 -1994.5277 0 1548706 -1994.5277 -1994.5277 -1.2488335e-08 -1.9573863e-09 9.4330934e-09 -4.4940712e-08 -1994.5277 0 Loop time of 2.86557 on 1 procs for 1183 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 = -1994.46979435 -1994.52770684 -1994.52770684 Force two-norm initial, final = 13.1629 4.45742e-11 Force max component initial, final = 12.4809 3.24041e-11 Final line search alpha, max atom move = 1 3.24041e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2108 | 2.2108 | 2.2108 | 0.0 | 77.15 Neigh | 0.25345 | 0.25345 | 0.25345 | 0.0 | 8.84 Comm | 0.11715 | 0.11715 | 0.11715 | 0.0 | 4.09 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.01 Modify | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.05 Other | | 0.2826 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 182 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 : 1548706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548706 -1995.4115 -1995.4115 -6449.3233 1684.2911 -1234.87 -19797.391 -1995.4115 0 1548800 -1995.4889 -1995.4889 -34.027127 -98.988827 -141.14484 138.05229 -1995.4889 0 1548900 -1995.4895 -1995.4895 -4.2843799 23.654232 -34.514205 -1.9931669 -1995.4895 0 1549000 -1995.4895 -1995.4895 16.342986 18.920327 26.705225 3.4034076 -1995.4895 0 1549100 -1995.4895 -1995.4895 -1.1350777 -1.5341633 -0.59601124 -1.2750587 -1995.4895 0 1549200 -1995.4895 -1995.4895 0.5451477 -1.4482642 0.96007644 2.1236309 -1995.4895 0 1549300 -1995.4895 -1995.4895 0.0070898972 -0.23387554 -0.038046504 0.29319174 -1995.4895 0 1549400 -1995.4895 -1995.4895 -0.13193083 -0.039917643 -0.15300695 -0.2028679 -1995.4895 0 1549500 -1995.4895 -1995.4895 -0.0046453901 9.733396e-05 0.00097242368 -0.015005928 -1995.4895 0 1549600 -1995.4895 -1995.4895 5.384252e-05 0.0051562345 -0.00040073663 -0.0045939703 -1995.4895 0 1549700 -1995.4895 -1995.4895 0.0068192237 0.017072355 0.0045793469 -0.0011940303 -1995.4895 0 1549800 -1995.4895 -1995.4895 -0.0011468952 -0.0010572768 -0.0013473822 -0.0010360268 -1995.4895 0 1549900 -1995.4895 -1995.4895 -9.8861457e-08 -9.6647226e-08 -5.6561723e-08 -1.4337542e-07 -1995.4895 0 1549954 -1995.4895 -1995.4895 -2.3587173e-08 -4.1542359e-08 -2.6217976e-08 -3.0011833e-09 -1995.4895 0 Loop time of 3.40475 on 1 procs for 1248 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.41146948 -1995.48953751 -1995.48953751 Force two-norm initial, final = 15.0678 6.81145e-11 Force max component initial, final = 14.2694 2.99284e-11 Final line search alpha, max atom move = 1 2.99284e-11 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5961 | 2.5961 | 2.5961 | 0.0 | 76.25 Neigh | 0.36789 | 0.36789 | 0.36789 | 0.0 | 10.81 Comm | 0.12587 | 0.12587 | 0.12587 | 0.0 | 3.70 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.01 Modify | 0.0014801 | 0.0014801 | 0.0014801 | 0.0 | 0.04 Other | | 0.313 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 190 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549954 -1996.4845 -1996.4845 -7316.9352 1599.9034 -1440.4622 -22110.247 -1996.4845 0 1550000 -1996.5779 -1996.5779 -1932.473 -2787.1237 -1765.0256 -1245.2697 -1996.5779 0 1550100 -1996.5824 -1996.5824 67.352777 103.84837 -14.244205 112.45417 -1996.5824 0 1550200 -1996.5824 -1996.5824 0.61194389 0.45116365 4.360136 -2.975468 -1996.5824 0 1550300 -1996.5824 -1996.5824 -3.3589112 -7.8457559 -1.1597776 -1.0712001 -1996.5824 0 1550400 -1996.5824 -1996.5824 -0.50117752 2.6641501 -0.073022677 -4.09466 -1996.5824 0 1550500 -1996.5824 -1996.5824 0.018781086 -0.31450264 0.44365204 -0.072806142 -1996.5824 0 1550550 -1996.5824 -1996.5824 0.089832856 0.025809085 0.17763926 0.066050222 -1996.5824 0 Loop time of 1.46633 on 1 procs for 596 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 = -1996.48445418 -1996.58240475 -1996.58240475 Force two-norm initial, final = 16.8092 0.000182867 Force max component initial, final = 15.93 0.000127935 Final line search alpha, max atom move = 1 0.000127935 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0232 | 1.0232 | 1.0232 | 0.0 | 69.78 Neigh | 0.25376 | 0.25376 | 0.25376 | 0.0 | 17.31 Comm | 0.057931 | 0.057931 | 0.057931 | 0.0 | 3.95 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.04 Other | | 0.1306 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62565 ave 62565 max 62565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62565 Ave neighs/atom = 539.353 Neighbor list builds = 158 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550550 -1997.6524 -1997.6524 -7539.4978 1581.989 -1338.063 -22862.419 -1997.6524 0 1550600 -1997.7566 -1997.7566 -2263.3542 -611.77221 -2370.3804 -3807.9098 -1997.7566 0 1550700 -1997.7619 -1997.7619 160.93791 518.92551 -187.95147 151.83968 -1997.7619 0 1550800 -1997.762 -1997.762 24.506796 89.876844 -40.047467 23.691012 -1997.762 0 1550900 -1997.762 -1997.762 -8.5895046 -6.0157762 -12.506552 -7.2461859 -1997.762 0 1551000 -1997.762 -1997.762 15.410428 25.059382 8.3817064 12.790196 -1997.762 0 1551100 -1997.762 -1997.762 0.13886677 0.24377958 -0.17986303 0.35268378 -1997.762 0 1551200 -1997.762 -1997.762 0.047538262 0.016295189 -0.011034749 0.13735435 -1997.762 0 1551300 -1997.762 -1997.762 -0.0088063579 -0.00093610972 0.00026067108 -0.025743635 -1997.762 0 1551400 -1997.762 -1997.762 -4.8073953e-06 -1.0112909e-05 -1.0877062e-05 6.5677849e-06 -1997.762 0 1551452 -1997.762 -1997.762 -4.4226929e-07 -1.7914472e-06 2.5993932e-06 -2.1347538e-06 -1997.762 0 Loop time of 2.66402 on 1 procs for 902 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.65238895 -1997.76197131 -1997.76197131 Force two-norm initial, final = 17.4093 2.79854e-09 Force max component initial, final = 16.4645 1.87123e-09 Final line search alpha, max atom move = 1 1.87123e-09 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9709 | 1.9709 | 1.9709 | 0.0 | 73.98 Neigh | 0.29125 | 0.29125 | 0.29125 | 0.0 | 10.93 Comm | 0.14303 | 0.14303 | 0.14303 | 0.0 | 5.37 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.04 Other | | 0.2577 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 176 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551452 -1998.8384 -1998.8384 -7467.9271 1289.1183 -1219.3131 -22473.586 -1998.8384 0 1551500 -1998.9399 -1998.9399 1242.045 3287.0816 -758.13278 1197.1862 -1998.9399 0 1551600 -1998.9453 -1998.9453 -236.75424 -260.83769 -116.26593 -333.1591 -1998.9453 0 1551700 -1998.9456 -1998.9456 -10.412298 -21.172135 4.9455371 -15.010295 -1998.9456 0 1551800 -1998.9457 -1998.9457 -17.122683 -22.250152 -23.541148 -5.5767497 -1998.9457 0 1551900 -1998.9457 -1998.9457 -3.3288005 -3.5873149 -6.4684767 0.069390024 -1998.9457 0 1552000 -1998.9457 -1998.9457 0.0011144833 -0.05374157 0.10678038 -0.049695357 -1998.9457 0 1552086 -1998.9457 -1998.9457 -0.0001976026 -1.4894965e-05 3.6782797e-05 -0.00061469564 -1998.9457 0 Loop time of 1.73739 on 1 procs for 634 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 = -1998.83843497 -1998.94565688 -1998.94565688 Force two-norm initial, final = 17.1114 5.07329e-07 Force max component initial, final = 16.1771 4.42505e-07 Final line search alpha, max atom move = 1 4.42505e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0912 | 1.0912 | 1.0912 | 0.0 | 62.81 Neigh | 0.37622 | 0.37622 | 0.37622 | 0.0 | 21.65 Comm | 0.078065 | 0.078065 | 0.078065 | 0.0 | 4.49 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.04 Other | | 0.191 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 196 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552086 -1999.9157 -1999.9157 -6780.2425 656.55956 -1070.5541 -19926.733 -1999.9157 0 1552100 -1999.9838 -1999.9838 648.6165 4646.5931 -179.41374 -2521.3299 -1999.9838 0 1552200 -2000.0001 -2000.0001 256.2699 143.87537 58.773949 566.16037 -2000.0001 0 1552300 -2000.0003 -2000.0003 50.10036 -46.718321 100.32023 96.699174 -2000.0003 0 1552400 -2000.0003 -2000.0003 -19.52725 -58.804645 1.4199392 -1.1970444 -2000.0003 0 1552500 -2000.0003 -2000.0003 -29.756383 -29.472472 -36.898057 -22.89862 -2000.0003 0 1552600 -2000.0003 -2000.0003 0.11956914 0.11293653 0.075988951 0.16978193 -2000.0003 0 1552700 -2000.0003 -2000.0003 0.13658351 0.13104836 -0.0057193351 0.28442151 -2000.0003 0 1552800 -2000.0003 -2000.0003 0.036233106 0.055830305 -0.36942175 0.42229076 -2000.0003 0 1552900 -2000.0003 -2000.0003 -0.013211218 -0.01246175 -0.015037569 -0.012134334 -2000.0003 0 1553000 -2000.0003 -2000.0003 1.4004306e-05 5.5927116e-05 -5.6181461e-05 4.2267262e-05 -2000.0003 0 1553100 -2000.0003 -2000.0003 3.1353165e-06 2.2445388e-06 7.1604488e-06 9.6193526e-10 -2000.0003 0 1553193 -2000.0003 -2000.0003 -1.8684658e-06 -5.2650195e-07 -1.6585489e-06 -3.4203466e-06 -2000.0003 0 Loop time of 2.54394 on 1 procs for 1107 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 = -1999.91567913 -2000.0003069 -2000.0003069 Force two-norm initial, final = 15.163 2.77732e-09 Force max component initial, final = 14.3375 2.46116e-09 Final line search alpha, max atom move = 1 2.46116e-09 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8707 | 1.8707 | 1.8707 | 0.0 | 73.53 Neigh | 0.30701 | 0.30701 | 0.30701 | 0.0 | 12.07 Comm | 0.12054 | 0.12054 | 0.12054 | 0.0 | 4.74 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.01 Modify | 0.0012822 | 0.0012822 | 0.0012822 | 0.0 | 0.05 Other | | 0.2442 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 226 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553193 -2000.7102 -2000.7102 -4907.0123 54.632345 -477.94304 -14297.726 -2000.7102 0 1553200 -2000.7395 -2000.7395 363.57727 539.59644 -654.97886 1206.1142 -2000.7395 0 1553300 -2000.7527 -2000.7527 77.830672 123.10679 34.855348 75.529877 -2000.7527 0 1553400 -2000.7531 -2000.7531 -173.16436 -5.1717246 -211.4031 -302.91827 -2000.7531 0 1553500 -2000.7531 -2000.7531 -9.7609933 -11.847125 -15.283128 -2.1527273 -2000.7531 0 1553600 -2000.7531 -2000.7531 -5.2050443 -14.831197 -2.422781 1.6388456 -2000.7531 0 1553700 -2000.7531 -2000.7531 -2.0769117 -2.6165615 -2.3629869 -1.2511867 -2000.7531 0 1553800 -2000.7531 -2000.7531 0.0065481625 -0.029470969 0.0027648935 0.046350563 -2000.7531 0 1553900 -2000.7531 -2000.7531 -0.0074054136 -0.035722148 0.024791905 -0.011285998 -2000.7531 0 1554000 -2000.7531 -2000.7531 -1.0669245e-05 -1.1944157e-05 -8.0992748e-06 -1.1964302e-05 -2000.7531 0 1554100 -2000.7531 -2000.7531 -5.1254041e-07 -1.1546494e-06 -4.824738e-07 9.9501972e-08 -2000.7531 0 1554178 -2000.7531 -2000.7531 8.268633e-08 1.5990082e-08 1.2616643e-07 1.0590247e-07 -2000.7531 0 Loop time of 3.04242 on 1 procs for 985 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 = -2000.71019435 -2000.75306872 -2000.75306872 Force two-norm initial, final = 10.8748 1.41614e-10 Force max component initial, final = 10.2835 9.07226e-11 Final line search alpha, max atom move = 1 9.07226e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0942 | 2.0942 | 2.0942 | 0.0 | 68.83 Neigh | 0.53287 | 0.53287 | 0.53287 | 0.0 | 17.51 Comm | 0.14847 | 0.14847 | 0.14847 | 0.0 | 4.88 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.04 Other | | 0.2655 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 216 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554178 -2001.0387 -2001.0387 -1938.379 -603.50138 416.49894 -5628.1347 -2001.0387 0 1554200 -2001.0446 -2001.0446 -956.3605 -1023.6051 -170.00124 -1675.4751 -2001.0446 0 1554300 -2001.0452 -2001.0452 -32.941305 68.278374 -70.572823 -96.529467 -2001.0452 0 1554400 -2001.0452 -2001.0452 0.67751967 3.9214271 -1.7365093 -0.15235888 -2001.0452 0 1554500 -2001.0452 -2001.0452 -4.9078338 -5.8483468 -6.2398679 -2.6352865 -2001.0452 0 1554600 -2001.0452 -2001.0452 0.075576029 -0.046893767 0.30674257 -0.033120714 -2001.0452 0 1554700 -2001.0452 -2001.0452 0.00085525911 0.00044405488 0.00093795002 0.0011837724 -2001.0452 0 1554800 -2001.0452 -2001.0452 1.4654234e-06 2.2088233e-06 3.9092068e-07 1.7965262e-06 -2001.0452 0 1554900 -2001.0452 -2001.0452 4.2047962e-08 2.2347474e-07 1.6024217e-07 -2.5757303e-07 -2001.0452 0 1554939 -2001.0452 -2001.0452 3.119272e-08 1.423789e-07 -5.1872408e-08 3.071665e-09 -2001.0452 0 Loop time of 2.20669 on 1 procs for 761 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 = -2001.0386928 -2001.04516689 -2001.04516689 Force two-norm initial, final = 4.31586 1.10347e-10 Force max component initial, final = 4.04691 1.02366e-10 Final line search alpha, max atom move = 1 1.02366e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6428 | 1.6428 | 1.6428 | 0.0 | 74.45 Neigh | 0.22799 | 0.22799 | 0.22799 | 0.0 | 10.33 Comm | 0.11275 | 0.11275 | 0.11275 | 0.0 | 5.11 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.04 Other | | 0.222 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 166 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554939 -2000.8129 -2000.8129 1543.3152 -1395.3681 1379.9794 4645.3344 -2000.8129 0 1555000 -2000.817 -2000.817 -56.3567 125.05401 108.36581 -402.48992 -2000.817 0 1555100 -2000.8171 -2000.8171 -3.190516 -19.98445 11.603394 -1.190492 -2000.8171 0 1555200 -2000.8171 -2000.8171 -8.9786164 -24.13157 -12.43801 9.6337309 -2000.8171 0 1555300 -2000.8171 -2000.8171 0.0043044452 -0.017443808 0.22008264 -0.1897255 -2000.8171 0 1555400 -2000.8171 -2000.8171 0.0025118554 -0.0046955939 0.005196112 0.0070350479 -2000.8171 0 1555500 -2000.8171 -2000.8171 0.00050550204 0.00014911891 0.00066178496 0.00070560223 -2000.8171 0 1555600 -2000.8171 -2000.8171 1.1925972e-06 8.762642e-07 8.8925416e-07 1.8122732e-06 -2000.8171 0 1555700 -2000.8171 -2000.8171 -2.2355652e-07 5.6987048e-08 -4.3162444e-08 -6.8449415e-07 -2000.8171 0 1555755 -2000.8171 -2000.8171 8.7838462e-08 -7.5871236e-08 1.6868692e-07 1.706997e-07 -2000.8171 0 Loop time of 1.77938 on 1 procs for 816 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 = -2000.8128786 -2000.81711922 -2000.81711922 Force two-norm initial, final = 3.80441 1.874e-10 Force max component initial, final = 3.3399 1.22727e-10 Final line search alpha, max atom move = 1 1.22727e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.336 | 1.336 | 1.336 | 0.0 | 75.08 Neigh | 0.19115 | 0.19115 | 0.19115 | 0.0 | 10.74 Comm | 0.081085 | 0.081085 | 0.081085 | 0.0 | 4.56 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.05 Other | | 0.1701 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 138 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555755 -2000.1114 -2000.1114 4645.2124 -2254.4054 2219.9645 13970.078 -2000.1114 0 1555800 -2000.1466 -2000.1466 166.43677 63.217073 966.76351 -530.67028 -2000.1466 0 1555900 -2000.1479 -2000.1479 21.324755 17.31637 102.464 -55.806106 -2000.1479 0 1556000 -2000.1479 -2000.1479 -4.9560922 16.992682 -17.412821 -14.448137 -2000.1479 0 1556100 -2000.1479 -2000.1479 9.1076745 14.545268 5.1917514 7.5860039 -2000.1479 0 1556200 -2000.1479 -2000.1479 1.9038378 3.6931537 0.89049291 1.1278669 -2000.1479 0 1556300 -2000.1479 -2000.1479 -0.1731302 -0.44787262 0.23166694 -0.3031849 -2000.1479 0 1556400 -2000.1479 -2000.1479 -0.14513258 -0.21444904 -0.18743609 -0.033512614 -2000.1479 0 1556500 -2000.1479 -2000.1479 -0.014225835 -0.039762384 0.0012600585 -0.0041751785 -2000.1479 0 1556600 -2000.1479 -2000.1479 -0.0003018607 -0.00029714826 -0.00016431814 -0.0004441157 -2000.1479 0 1556700 -2000.1479 -2000.1479 -1.3386758e-07 6.5728453e-07 -1.006223e-06 -5.2664249e-08 -2000.1479 0 1556800 -2000.1479 -2000.1479 -1.1190973e-07 -1.3692284e-07 -4.1202662e-08 -1.5760368e-07 -2000.1479 0 1556896 -2000.1479 -2000.1479 -9.3772347e-09 5.9611323e-10 7.9743565e-09 -3.6702174e-08 -2000.1479 0 Loop time of 2.47461 on 1 procs for 1141 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 = -2000.11142746 -2000.14794551 -2000.14794551 Force two-norm initial, final = 10.8763 3.48733e-11 Force max component initial, final = 10.045 2.63884e-11 Final line search alpha, max atom move = 1 2.63884e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9558 | 1.9558 | 1.9558 | 0.0 | 79.03 Neigh | 0.19067 | 0.19067 | 0.19067 | 0.0 | 7.71 Comm | 0.079769 | 0.079769 | 0.079769 | 0.0 | 3.22 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0012727 | 0.0012727 | 0.0012727 | 0.0 | 0.05 Other | | 0.2469 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 168 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556896 -1999.1262 -1999.1262 7099.2636 -2393.1244 2800.3922 20890.523 -1999.1262 0 1556900 -1999.1559 -1999.1559 -20332.25 -29631.826 -30874.86 -490.06267 -1999.1559 0 1557000 -1999.2015 -1999.2015 79.585492 -698.57746 491.83969 445.49424 -1999.2015 0 1557100 -1999.2019 -1999.2019 -76.038288 -69.855043 -111.91022 -46.349599 -1999.2019 0 1557200 -1999.2019 -1999.2019 1.797714 0.82072043 6.1511576 -1.5787362 -1999.2019 0 1557300 -1999.2019 -1999.2019 -0.62313767 -1.2925723 0.042169939 -0.61901067 -1999.2019 0 1557400 -1999.2019 -1999.2019 -0.0021874548 -0.035044922 0.010543615 0.017938943 -1999.2019 0 1557500 -1999.2019 -1999.2019 -0.042842684 -0.0089782558 -0.049966979 -0.069582816 -1999.2019 0 1557600 -1999.2019 -1999.2019 -0.00058514734 0.0019685895 -0.0010262987 -0.0026977328 -1999.2019 0 1557698 -1999.2019 -1999.2019 -8.0018725e-08 -1.0613584e-06 1.3092428e-06 -4.8794057e-07 -1999.2019 0 Loop time of 2.0635 on 1 procs for 802 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 = -1999.12617774 -1999.20188325 -1999.20188325 Force two-norm initial, final = 16.0847 1.2754e-09 Force max component initial, final = 15.0243 9.41842e-10 Final line search alpha, max atom move = 1 9.41842e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5539 | 1.5539 | 1.5539 | 0.0 | 75.31 Neigh | 0.24119 | 0.24119 | 0.24119 | 0.0 | 11.69 Comm | 0.079196 | 0.079196 | 0.079196 | 0.0 | 3.84 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.04 Other | | 0.1881 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 177 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557698 -1998.0492 -1998.0492 7986.7417 -2666.8128 2864.6862 23762.352 -1998.0492 0 1557700 -1998.0565 -1998.0565 1208.3537 4925.6086 3498.2185 -4798.7661 -1998.0565 0 1557800 -1998.1443 -1998.1443 579.82927 569.22467 641.42688 528.83625 -1998.1443 0 1557900 -1998.1452 -1998.1452 -17.15761 -10.172216 -38.87966 -2.4209541 -1998.1452 0 1558000 -1998.1452 -1998.1452 57.97119 -25.463824 147.20658 52.170808 -1998.1452 0 1558100 -1998.1452 -1998.1452 -2.8271642 -11.509189 9.4380927 -6.4103958 -1998.1452 0 1558179 -1998.1452 -1998.1452 -0.18582009 -0.53756976 0.014947431 -0.034837951 -1998.1452 0 Loop time of 1.05979 on 1 procs for 481 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 = -1998.04924061 -1998.14521066 -1998.14521066 Force two-norm initial, final = 18.2653 0.000537697 Force max component initial, final = 17.0956 0.000386954 Final line search alpha, max atom move = 1 0.000386954 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69144 | 0.69144 | 0.69144 | 0.0 | 65.24 Neigh | 0.19964 | 0.19964 | 0.19964 | 0.0 | 18.84 Comm | 0.067564 | 0.067564 | 0.067564 | 0.0 | 6.38 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.05 Other | | 0.1006 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 195 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558179 -1998.8045 -1998.8045 -4683.5425 -956.0055 580.09109 -13674.713 -1998.8045 0 1558200 -1998.8373 -1998.8373 -815.10332 1461.0968 -2784.0242 -1122.3826 -1998.8373 0 1558300 -1998.842 -1998.842 20.224818 69.179053 -189.73508 181.23049 -1998.842 0 1558400 -1998.8421 -1998.8421 24.102301 6.1671965 29.023851 37.115854 -1998.8421 0 1558500 -1998.8421 -1998.8421 -1.5704342 -1.5252131 -1.4143538 -1.7717356 -1998.8421 0 1558600 -1998.8421 -1998.8421 1.5677905 0.34164205 1.6444637 2.7172658 -1998.8421 0 1558700 -1998.8421 -1998.8421 -0.038532463 -0.12033062 -0.13769426 0.14242749 -1998.8421 0 1558800 -1998.8421 -1998.8421 -0.071565647 -0.29852623 -0.047254121 0.13108341 -1998.8421 0 1558900 -1998.8421 -1998.8421 -0.00013490279 -0.00024340682 -0.0013405755 0.001179274 -1998.8421 0 1559000 -1998.8421 -1998.8421 8.7592415e-05 0.0001406384 -0.00027372889 0.00039586773 -1998.8421 0 1559058 -1998.8421 -1998.8421 0.00019636692 0.00041462171 -1.2530586e-05 0.00018700964 -1998.8421 0 Loop time of 2.5084 on 1 procs for 879 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 = -1998.80445787 -1998.84207918 -1998.84207918 Force two-norm initial, final = 10.4125 3.79227e-07 Force max component initial, final = 9.84195 2.98334e-07 Final line search alpha, max atom move = 1 2.98334e-07 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8236 | 1.8236 | 1.8236 | 0.0 | 72.70 Neigh | 0.24396 | 0.24396 | 0.24396 | 0.0 | 9.73 Comm | 0.11799 | 0.11799 | 0.11799 | 0.0 | 4.70 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.04 Other | | 0.3216 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 162 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559058 -1997.7447 -1997.7447 7604.9729 -3056.7873 3215.4216 22656.284 -1997.7447 0 1559100 -1997.8291 -1997.8291 -247.55251 -249.82726 235.77296 -728.60322 -1997.8291 0 1559200 -1997.8321 -1997.8321 -88.466995 140.23624 -178.79895 -226.83827 -1997.8321 0 1559300 -1997.8322 -1997.8322 -69.885338 -7.5784157 -74.461815 -127.61578 -1997.8322 0 1559400 -1997.8322 -1997.8322 -7.6995789 -2.4761632 -18.282308 -2.3402657 -1997.8322 0 1559500 -1997.8322 -1997.8322 2.768426 7.028218 0.51269386 0.76436599 -1997.8322 0 1559600 -1997.8322 -1997.8322 0.0053253769 0.0078381167 0.0078501386 0.00028787544 -1997.8322 0 1559700 -1997.8322 -1997.8322 0.00024394537 4.2527926e-06 0.00049218565 0.00023539767 -1997.8322 0 1559800 -1997.8322 -1997.8322 1.2899738e-07 -2.0556614e-07 9.926626e-07 -4.0010432e-07 -1997.8322 0 1559827 -1997.8322 -1997.8322 -1.2953146e-07 5.115887e-07 -4.3233799e-07 -4.678451e-07 -1997.8322 0 Loop time of 2.10326 on 1 procs for 769 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 = -1997.74473716 -1997.83223877 -1997.83223877 Force two-norm initial, final = 17.5031 6.05404e-10 Force max component initial, final = 16.3018 3.68287e-10 Final line search alpha, max atom move = 1 3.68287e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5858 | 1.5858 | 1.5858 | 0.0 | 75.40 Neigh | 0.25143 | 0.25143 | 0.25143 | 0.0 | 11.95 Comm | 0.082297 | 0.082297 | 0.082297 | 0.0 | 3.91 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.04 Other | | 0.1827 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 177 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 : 1559827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559827 -1996.8123 -1996.8123 7332.7654 -2648.4948 2861.488 21785.303 -1996.8123 0 1559900 -1996.8896 -1996.8896 -135.12253 -39.136672 -191.72876 -174.50215 -1996.8896 0 1560000 -1996.8905 -1996.8905 -15.696752 -37.135351 14.794303 -24.749207 -1996.8905 0 1560100 -1996.8905 -1996.8905 -157.98661 -113.48167 -125.28507 -235.19309 -1996.8905 0 1560200 -1996.8906 -1996.8906 -2.5524165 -1.2618346 -5.3012405 -1.0941744 -1996.8906 0 1560300 -1996.8906 -1996.8906 -1.5596244 -1.6174944 -2.4670041 -0.59437462 -1996.8906 0 1560400 -1996.8906 -1996.8906 -0.0095700886 0.039913897 -0.013842622 -0.054781541 -1996.8906 0 1560500 -1996.8906 -1996.8906 6.6683892e-05 -0.0012672201 0.00027824608 0.0011890257 -1996.8906 0 1560508 -1996.8906 -1996.8906 0.0014111847 0.0033574849 0.0016241862 -0.00074811712 -1996.8906 0 Loop time of 1.56884 on 1 procs for 681 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 = -1996.81225157 -1996.89055499 -1996.89055499 Force two-norm initial, final = 16.7486 3.23425e-06 Force max component initial, final = 15.681 2.41784e-06 Final line search alpha, max atom move = 1 2.41784e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.11 | 1.11 | 1.11 | 0.0 | 70.76 Neigh | 0.2531 | 0.2531 | 0.2531 | 0.0 | 16.13 Comm | 0.067697 | 0.067697 | 0.067697 | 0.0 | 4.32 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.05 Other | | 0.1371 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 175 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560508 -1996.0076 -1996.0076 6259.0904 -2495.2733 2377.4011 18895.144 -1996.0076 0 1560600 -1996.0668 -1996.0668 85.444525 94.458061 77.555776 84.319737 -1996.0668 0 1560700 -1996.0676 -1996.0676 2.3886943 9.4858691 -31.59893 29.279144 -1996.0676 0 1560800 -1996.0676 -1996.0676 -1.4628321 -2.1092613 -0.39907543 -1.8801596 -1996.0676 0 1560900 -1996.0676 -1996.0676 -1.5577581 -9.7530876 1.8331091 3.2467042 -1996.0676 0 1561000 -1996.0676 -1996.0676 0.11425691 -0.091705502 0.24610401 0.18837222 -1996.0676 0 1561100 -1996.0676 -1996.0676 0.031722847 0.052103696 0.055191292 -0.012126447 -1996.0676 0 1561200 -1996.0676 -1996.0676 0.0051938357 0.0071995701 0.00099080094 0.007391136 -1996.0676 0 1561300 -1996.0676 -1996.0676 -0.0003874693 -0.00050944199 -0.00047042839 -0.00018253754 -1996.0676 0 1561400 -1996.0676 -1996.0676 2.0038955e-07 1.7100468e-07 1.48856e-07 2.8130797e-07 -1996.0676 0 1561454 -1996.0676 -1996.0676 1.8420627e-07 1.9593213e-07 2.0381889e-07 1.5286779e-07 -1996.0676 0 Loop time of 1.86869 on 1 procs for 946 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.00755335 -1996.06761651 -1996.06761651 Force two-norm initial, final = 14.5445 3.33548e-10 Force max component initial, final = 13.6058 1.46806e-10 Final line search alpha, max atom move = 1 1.46806e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4251 | 1.4251 | 1.4251 | 0.0 | 76.26 Neigh | 0.21769 | 0.21769 | 0.21769 | 0.0 | 11.65 Comm | 0.071091 | 0.071091 | 0.071091 | 0.0 | 3.80 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.05 Other | | 0.1537 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 169 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561454 -1995.349 -1995.349 5234.8444 -1895.8233 1940.3981 15659.959 -1995.349 0 1561500 -1995.3886 -1995.3886 -225.66581 -53.321275 -1978.7383 1355.0621 -1995.3886 0 1561600 -1995.3903 -1995.3903 -32.537058 61.448016 -190.9454 31.88621 -1995.3903 0 1561700 -1995.3903 -1995.3903 2.6969078 1.1740324 4.4842663 2.4324247 -1995.3903 0 1561800 -1995.3903 -1995.3903 -2.7762589 -4.0957237 -0.81329139 -3.4197616 -1995.3903 0 1561900 -1995.3903 -1995.3903 0.035552756 0.87042052 0.7917094 -1.5554717 -1995.3903 0 1561913 -1995.3903 -1995.3903 0.93989473 0.46398131 1.5719358 0.78376713 -1995.3903 0 Loop time of 1.21296 on 1 procs for 459 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.34896164 -1995.39033051 -1995.39033051 Force two-norm initial, final = 12.0291 0.00133042 Force max component initial, final = 11.2799 0.00113256 Final line search alpha, max atom move = 1 0.00113256 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77746 | 0.77746 | 0.77746 | 0.0 | 64.10 Neigh | 0.28468 | 0.28468 | 0.28468 | 0.0 | 23.47 Comm | 0.04998 | 0.04998 | 0.04998 | 0.0 | 4.12 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.04 Other | | 0.1002 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 176 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 : 1561913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561913 -1994.8444 -1994.8444 3959.9266 -1576.5518 1438.9554 12017.376 -1994.8444 0 1562000 -1994.8686 -1994.8686 -83.152763 -317.21489 11.787509 55.969094 -1994.8686 0 1562100 -1994.869 -1994.869 -8.6282129 -10.74544 -8.9811152 -6.1580835 -1994.869 0 1562200 -1994.869 -1994.869 5.7521347 10.553299 4.513022 2.1900829 -1994.869 0 1562300 -1994.869 -1994.869 -1.2849366 -3.0376691 1.060543 -1.8776837 -1994.869 0 1562400 -1994.869 -1994.869 -0.54504267 -2.2507179 0.74342694 -0.12783701 -1994.869 0 1562500 -1994.869 -1994.869 0.16752151 -0.66388284 1.0128194 0.153628 -1994.869 0 1562600 -1994.869 -1994.869 -0.026651424 -0.025470232 -0.06150341 0.0070193712 -1994.869 0 1562700 -1994.869 -1994.869 -0.0012336039 0.00021967852 -0.00069016377 -0.0032303264 -1994.869 0 1562800 -1994.869 -1994.869 2.2433071e-07 2.3975523e-06 -2.794491e-07 -1.4451111e-06 -1994.869 0 1562900 -1994.869 -1994.869 8.1752238e-08 1.3479418e-07 1.6046501e-07 -5.0002479e-08 -1994.869 0 1562972 -1994.869 -1994.869 -3.3060945e-09 7.0348313e-09 7.9454403e-09 -2.4898555e-08 -1994.869 0 Loop time of 2.41403 on 1 procs for 1059 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 = -1994.84437634 -1994.8689972 -1994.8689972 Force two-norm initial, final = 9.23461 3.03973e-11 Force max component initial, final = 8.65862 1.79394e-11 Final line search alpha, max atom move = 1 1.79394e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9006 | 1.9006 | 1.9006 | 0.0 | 78.73 Neigh | 0.18341 | 0.18341 | 0.18341 | 0.0 | 7.60 Comm | 0.069491 | 0.069491 | 0.069491 | 0.0 | 2.88 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.05 Other | | 0.2592 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 176 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562972 -1994.4963 -1994.4963 2722.9503 -1186.3232 1004.4942 8350.6798 -1994.4963 0 1563000 -1994.5072 -1994.5072 352.64832 509.60905 88.870376 459.46553 -1994.5072 0 1563100 -1994.5082 -1994.5082 -25.655016 -5.2374014 -202.156 130.42836 -1994.5082 0 1563200 -1994.5082 -1994.5082 -1.1442112 -0.57033392 -3.7241515 0.86185191 -1994.5082 0 1563300 -1994.5082 -1994.5082 2.015201 -0.41373198 1.4288591 5.0304759 -1994.5082 0 1563400 -1994.5082 -1994.5082 -0.59208238 -0.42800235 0.55623045 -1.9044752 -1994.5082 0 1563500 -1994.5082 -1994.5082 0.1008932 0.07321498 -0.30059663 0.53006125 -1994.5082 0 1563596 -1994.5082 -1994.5082 0.0035554575 0.093751016 -0.01666539 -0.066419253 -1994.5082 0 Loop time of 1.75855 on 1 procs for 624 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 = -1994.49631698 -1994.50822236 -1994.50822236 Force two-norm initial, final = 6.41941 9.43042e-05 Force max component initial, final = 6.01806 6.75752e-05 Final line search alpha, max atom move = 1 6.75752e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2106 | 1.2106 | 1.2106 | 0.0 | 68.84 Neigh | 0.33155 | 0.33155 | 0.33155 | 0.0 | 18.85 Comm | 0.046314 | 0.046314 | 0.046314 | 0.0 | 2.63 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.04 Other | | 0.1692 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 160 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563596 -1994.3055 -1994.3055 1673.0671 -438.42185 617.03989 4840.5833 -1994.3055 0 1563600 -1994.3067 -1994.3067 -3874.3679 -6150.7903 -6180.2189 707.90546 -1994.3067 0 1563700 -1994.3093 -1994.3093 -110.20184 -178.03615 -161.10484 8.5354927 -1994.3093 0 1563800 -1994.3093 -1994.3093 3.7057581 3.7355043 3.7052773 3.6764927 -1994.3093 0 1563900 -1994.3093 -1994.3093 -5.9609558 -1.3666944 -5.8542183 -10.661955 -1994.3093 0 1564000 -1994.3093 -1994.3093 -1.2992665 -2.9695375 -0.76707438 -0.1611877 -1994.3093 0 1564100 -1994.3093 -1994.3093 -0.05448461 -0.042322886 -0.01481571 -0.10631523 -1994.3093 0 1564200 -1994.3093 -1994.3093 -0.18756316 -0.005621483 -0.28966907 -0.26739892 -1994.3093 0 1564300 -1994.3093 -1994.3093 -0.0054397044 -0.17826326 0.064189304 0.097754847 -1994.3093 0 1564400 -1994.3093 -1994.3093 1.0016066e-05 9.9206884e-06 9.7343574e-06 1.0393151e-05 -1994.3093 0 1564500 -1994.3093 -1994.3093 5.789679e-07 2.0036998e-06 -6.1232067e-08 -2.0556404e-07 -1994.3093 0 1564599 -1994.3093 -1994.3093 4.1615729e-08 2.2158209e-08 1.6114084e-07 -5.8451865e-08 -1994.3093 0 Loop time of 2.70757 on 1 procs for 1003 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 = -1994.30549392 -1994.30928698 -1994.30928698 Force two-norm initial, final = 3.6889 1.36111e-10 Force max component initial, final = 3.48899 1.16157e-10 Final line search alpha, max atom move = 1 1.16157e-10 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1617 | 2.1617 | 2.1617 | 0.0 | 79.84 Neigh | 0.1732 | 0.1732 | 0.1732 | 0.0 | 6.40 Comm | 0.086996 | 0.086996 | 0.086996 | 0.0 | 3.21 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.04 Other | | 0.2844 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564599 -1994.2712 -1994.2712 197.71094 -209.75867 25.877206 777.01427 -1994.2712 0 1564600 -1994.2712 -1994.2712 -174.65423 -183.83527 -144.22513 -195.9023 -1994.2712 0 1564700 -1994.2713 -1994.2713 0.29988367 -3.5366705 -2.2100426 6.6463641 -1994.2713 0 1564800 -1994.2713 -1994.2713 -2.5048007 -2.7437587 -3.529898 -1.2407454 -1994.2713 0 1564900 -1994.2713 -1994.2713 0.3683099 0.62875088 1.829093 -1.3529141 -1994.2713 0 1565000 -1994.2713 -1994.2713 -0.045305017 0.28225037 -0.22282634 -0.19533908 -1994.2713 0 1565100 -1994.2713 -1994.2713 0.0020464926 0.0036898276 0.0057508961 -0.0033012459 -1994.2713 0 1565200 -1994.2713 -1994.2713 -7.4402457e-05 7.0425316e-05 -9.0865216e-05 -0.00020276747 -1994.2713 0 1565238 -1994.2713 -1994.2713 2.4304139e-05 4.3208507e-05 2.0154236e-05 9.5496738e-06 -1994.2713 0 Loop time of 1.70359 on 1 procs for 639 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 = -1994.27121077 -1994.27133807 -1994.27133807 Force two-norm initial, final = 0.614593 7.15296e-08 Force max component initial, final = 0.560108 3.11472e-08 Final line search alpha, max atom move = 1 3.11472e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4346 | 1.4346 | 1.4346 | 0.0 | 84.21 Neigh | 0.09661 | 0.09661 | 0.09661 | 0.0 | 5.67 Comm | 0.036052 | 0.036052 | 0.036052 | 0.0 | 2.12 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.04 Other | | 0.1355 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 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 : 1565238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565238 -1994.3931 -1994.3931 -932.66311 335.25833 -334.05957 -2799.1881 -1994.3931 0 1565300 -1994.3944 -1994.3944 -7.79324 -50.825908 149.94937 -122.50318 -1994.3944 0 1565400 -1994.3945 -1994.3945 -9.7705847 -3.6888312 -21.668586 -3.9543368 -1994.3945 0 1565500 -1994.3945 -1994.3945 3.5838525 4.323912 2.7680623 3.6595831 -1994.3945 0 1565600 -1994.3945 -1994.3945 -0.25575675 -0.22556869 -0.33099861 -0.21070296 -1994.3945 0 1565700 -1994.3945 -1994.3945 -0.0064390678 -0.011068027 -0.014108945 0.0058597682 -1994.3945 0 1565800 -1994.3945 -1994.3945 -0.00056695195 0.0028162523 -0.0020264478 -0.0024906603 -1994.3945 0 1565898 -1994.3945 -1994.3945 -0.00013149782 -0.00030037495 0.00047569043 -0.00056980895 -1994.3945 0 Loop time of 2.06535 on 1 procs for 660 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.39311385 -1994.39446467 -1994.39446467 Force two-norm initial, final = 2.14005 5.83213e-07 Force max component initial, final = 2.01781 4.10751e-07 Final line search alpha, max atom move = 1 4.10751e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5538 | 1.5538 | 1.5538 | 0.0 | 75.23 Neigh | 0.28238 | 0.28238 | 0.28238 | 0.0 | 13.67 Comm | 0.085996 | 0.085996 | 0.085996 | 0.0 | 4.16 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.03 Other | | 0.1423 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565898 -1994.6717 -1994.6717 -2051.79 957.76004 -741.25055 -6371.8795 -1994.6717 0 1565900 -1994.6722 -1994.6722 -1135.3453 -1855.1242 -1525.7551 -25.156378 -1994.6722 0 1566000 -1994.6787 -1994.6787 1.892606 12.47519 11.426918 -18.224289 -1994.6787 0 1566100 -1994.6788 -1994.6788 13.006956 10.649765 11.461972 16.909132 -1994.6788 0 1566200 -1994.6788 -1994.6788 0.51100098 0.74560465 2.9603555 -2.1729572 -1994.6788 0 1566300 -1994.6788 -1994.6788 -0.48880209 -1.0406249 1.3585472 -1.7843286 -1994.6788 0 1566400 -1994.6788 -1994.6788 0.13066814 0.22395265 1.0951472 -0.92709548 -1994.6788 0 1566500 -1994.6788 -1994.6788 0.11272063 0.13365591 0.14434861 0.060157367 -1994.6788 0 1566600 -1994.6788 -1994.6788 0.015494309 0.023625202 0.038257167 -0.015399443 -1994.6788 0 1566700 -1994.6788 -1994.6788 0.00017895356 0.00015019445 0.00019021563 0.00019645062 -1994.6788 0 1566800 -1994.6788 -1994.6788 -1.014138e-06 -2.6090627e-06 1.0067205e-06 -1.4400718e-06 -1994.6788 0 1566819 -1994.6788 -1994.6788 6.5631713e-08 -6.1214264e-07 2.6251332e-07 5.4652446e-07 -1994.6788 0 Loop time of 2.68052 on 1 procs for 921 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.67169307 -1994.67882275 -1994.67882275 Force two-norm initial, final = 4.88929 8.46392e-10 Force max component initial, final = 4.59295 4.41179e-10 Final line search alpha, max atom move = 1 4.41179e-10 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0313 | 2.0313 | 2.0313 | 0.0 | 75.78 Neigh | 0.2506 | 0.2506 | 0.2506 | 0.0 | 9.35 Comm | 0.092913 | 0.092913 | 0.092913 | 0.0 | 3.47 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.04 Other | | 0.3045 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 138 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566819 -1995.1068 -1995.1068 -3129.0466 1227.7601 -1109.2302 -9505.6698 -1995.1068 0 1566900 -1995.1236 -1995.1236 39.517637 -93.096421 220.05368 -8.4043462 -1995.1236 0 1567000 -1995.1237 -1995.1237 -30.469978 -91.05164 8.3841184 -8.7424135 -1995.1237 0 1567100 -1995.1238 -1995.1238 -7.6449223 -16.162815 7.3961187 -14.168071 -1995.1238 0 1567200 -1995.1238 -1995.1238 3.0159993 8.6522099 -2.2110833 2.6068712 -1995.1238 0 1567300 -1995.1238 -1995.1238 3.1280545 6.0079563 -0.43063714 3.8068443 -1995.1238 0 1567400 -1995.1238 -1995.1238 0.70614424 1.3518667 -0.074585242 0.84115131 -1995.1238 0 1567500 -1995.1238 -1995.1238 -0.038604738 -0.047216735 -0.14489599 0.076298511 -1995.1238 0 1567600 -1995.1238 -1995.1238 0.0028708598 0.0082695817 0.00019729733 0.00014570047 -1995.1238 0 1567700 -1995.1238 -1995.1238 1.7621215e-06 4.5153966e-06 -4.2495494e-07 1.1959227e-06 -1995.1238 0 1567800 -1995.1238 -1995.1238 -2.8179511e-08 -4.6728863e-10 -1.0416401e-08 -7.3654842e-08 -1995.1238 0 1567862 -1995.1238 -1995.1238 1.4719892e-07 2.8766425e-07 -2.2929161e-08 1.7686166e-07 -1995.1238 0 Loop time of 3.04159 on 1 procs for 1043 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 = -1995.10676881 -1995.12375746 -1995.12375746 Force two-norm initial, final = 7.29649 2.52636e-10 Force max component initial, final = 6.851 2.07283e-10 Final line search alpha, max atom move = 1 2.07283e-10 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2644 | 2.2644 | 2.2644 | 0.0 | 74.45 Neigh | 0.38848 | 0.38848 | 0.38848 | 0.0 | 12.77 Comm | 0.12559 | 0.12559 | 0.12559 | 0.0 | 4.13 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.04 Other | | 0.2618 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 200 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567862 -1995.6965 -1995.6965 -4192.5514 1551.5356 -1504.5299 -12624.66 -1995.6965 0 1567900 -1995.7252 -1995.7252 -69.666117 598.07421 -783.32727 -23.74529 -1995.7252 0 1568000 -1995.7272 -1995.7272 -13.829298 101.77844 -20.091525 -123.17481 -1995.7272 0 1568100 -1995.7272 -1995.7272 -30.383119 -60.076228 -36.394595 5.3214663 -1995.7272 0 1568200 -1995.7272 -1995.7272 4.8697901 0.41966476 12.669051 1.5206547 -1995.7272 0 1568300 -1995.7272 -1995.7272 1.2451111 0.36473707 2.1010377 1.2695585 -1995.7272 0 1568400 -1995.7272 -1995.7272 0.46660398 -0.012314786 -0.0033984095 1.4155251 -1995.7272 0 1568500 -1995.7272 -1995.7272 0.19242113 -0.11161817 -0.44947055 1.1383521 -1995.7272 0 1568600 -1995.7272 -1995.7272 0.015363538 0.0092779699 0.057721392 -0.020908746 -1995.7272 0 1568700 -1995.7272 -1995.7272 0.026931155 0.0013552221 0.050000377 0.029437866 -1995.7272 0 1568800 -1995.7272 -1995.7272 0.00090479457 -0.00055166367 -0.00099104145 0.0042570888 -1995.7272 0 1568900 -1995.7272 -1995.7272 0.00039997127 0.00061330139 3.3214167e-05 0.00055339825 -1995.7272 0 1569000 -1995.7272 -1995.7272 -8.5345084e-07 -3.5499219e-07 -1.312201e-06 -8.9315938e-07 -1995.7272 0 1569099 -1995.7272 -1995.7272 6.0086006e-08 8.138551e-08 -5.9302356e-09 1.0480274e-07 -1995.7272 0 Loop time of 3.43868 on 1 procs for 1237 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.69653248 -1995.72723997 -1995.72723997 Force two-norm initial, final = 9.69012 1.08573e-10 Force max component initial, final = 9.09722 7.55208e-11 Final line search alpha, max atom move = 1 7.55208e-11 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7964 | 2.7964 | 2.7964 | 0.0 | 81.32 Neigh | 0.23804 | 0.23804 | 0.23804 | 0.0 | 6.92 Comm | 0.12838 | 0.12838 | 0.12838 | 0.0 | 3.73 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.01 Modify | 0.0012581 | 0.0012581 | 0.0012581 | 0.0 | 0.04 Other | | 0.2743 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 137 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 : 1569099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569099 -1996.4363 -1996.4363 -5077.7199 1935.1716 -1818.7673 -15349.564 -1996.4363 0 1569100 -1996.4386 -1996.4386 2598.2286 4145.5614 2855.5063 793.61809 -1996.4386 0 1569200 -1996.4827 -1996.4827 -43.91031 -76.008071 -56.360518 0.63765904 -1996.4827 0 1569300 -1996.483 -1996.483 -2.8994726 -25.266246 38.769624 -22.201796 -1996.483 0 1569400 -1996.483 -1996.483 -3.6143188 1.8077407 -8.4251312 -4.2255659 -1996.483 0 1569500 -1996.483 -1996.483 -0.152473 -0.89241324 0.08880442 0.34618981 -1996.483 0 1569600 -1996.483 -1996.483 -0.054779433 0.24583381 0.54647363 -0.95664575 -1996.483 0 1569700 -1996.483 -1996.483 0.0368931 0.049973256 -0.036628376 0.09733442 -1996.483 0 1569800 -1996.483 -1996.483 0.0068899702 0.021291507 0.036875192 -0.037496789 -1996.483 0 1569900 -1996.483 -1996.483 0.00045985643 0.0024046575 -0.0026364873 0.0016113992 -1996.483 0 1570000 -1996.483 -1996.483 5.7689375e-07 5.232935e-07 6.5019676e-07 5.5719098e-07 -1996.483 0 1570019 -1996.483 -1996.483 -8.6440943e-08 2.5271499e-06 2.2090391e-07 -3.0073766e-06 -1996.483 0 Loop time of 2.75666 on 1 procs for 920 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 = -1996.43632886 -1996.48296604 -1996.48296604 Force two-norm initial, final = 11.7947 2.92957e-09 Force max component initial, final = 11.058 2.16659e-09 Final line search alpha, max atom move = 1 2.16659e-09 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0926 | 2.0926 | 2.0926 | 0.0 | 75.91 Neigh | 0.3329 | 0.3329 | 0.3329 | 0.0 | 12.08 Comm | 0.08035 | 0.08035 | 0.08035 | 0.0 | 2.91 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.04 Other | | 0.2496 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 214 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570019 -1997.3098 -1997.3098 -5850.0235 2321.2842 -2156.3029 -17715.052 -1997.3098 0 1570100 -1997.372 -1997.372 13.870208 -356.92778 637.11294 -238.57454 -1997.372 0 1570200 -1997.3729 -1997.3729 -6.8191944 0.56607946 -16.701659 -4.3220041 -1997.3729 0 1570300 -1997.3729 -1997.3729 15.267768 -7.1940754 48.44072 4.5566602 -1997.3729 0 1570400 -1997.3729 -1997.3729 -1.8133641 -2.7260931 4.7388893 -7.4528886 -1997.3729 0 1570500 -1997.3729 -1997.3729 -1.0807329 -1.4776587 -2.3873165 0.62277646 -1997.3729 0 1570600 -1997.3729 -1997.3729 0.17021603 -0.35563938 -0.072775209 0.93906269 -1997.3729 0 1570700 -1997.3729 -1997.3729 -0.11150535 -0.26135203 -0.057234381 -0.015929629 -1997.3729 0 1570800 -1997.3729 -1997.3729 0.00021303053 0.00020892624 0.00022466616 0.00020549918 -1997.3729 0 1570900 -1997.3729 -1997.3729 -6.6613092e-08 -2.1298388e-08 3.3899759e-08 -2.1244065e-07 -1997.3729 0 1570922 -1997.3729 -1997.3729 2.2043078e-07 3.2364096e-07 2.311722e-07 1.0647917e-07 -1997.3729 0 Loop time of 2.7461 on 1 procs for 903 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 = -1997.3097828 -1997.37289228 -1997.37289228 Force two-norm initial, final = 13.6258 3.70335e-10 Force max component initial, final = 12.7582 2.32983e-10 Final line search alpha, max atom move = 1 2.32983e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9918 | 1.9918 | 1.9918 | 0.0 | 72.53 Neigh | 0.42491 | 0.42491 | 0.42491 | 0.0 | 15.47 Comm | 0.092774 | 0.092774 | 0.092774 | 0.0 | 3.38 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.04 Other | | 0.2354 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 194 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 : 1570922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570922 -1998.2831 -1998.2831 -6535.3498 2432.5068 -2583.4322 -19455.124 -1998.2831 0 1571000 -1998.3579 -1998.3579 13.813902 -321.42425 389.44558 -26.579629 -1998.3579 0 1571100 -1998.3596 -1998.3596 53.640442 40.406973 47.00942 73.504934 -1998.3596 0 1571200 -1998.3596 -1998.3596 -3.4028242 -1.0243143 -19.029822 9.8456636 -1998.3596 0 1571300 -1998.3596 -1998.3596 7.8370316 13.287511 4.8436811 5.379903 -1998.3596 0 1571400 -1998.3596 -1998.3596 -0.37366338 -0.17089719 -0.60512714 -0.34496582 -1998.3596 0 1571500 -1998.3596 -1998.3596 -0.00073468213 -0.011411074 -0.059734693 0.06894172 -1998.3596 0 1571600 -1998.3596 -1998.3596 -9.1372922e-07 -2.3306288e-05 1.3003308e-06 1.926477e-05 -1998.3596 0 1571700 -1998.3596 -1998.3596 3.9129075e-08 5.8136739e-07 -1.558316e-06 1.0943358e-06 -1998.3596 0 1571788 -1998.3596 -1998.3596 1.2883592e-07 1.0655475e-07 2.0438071e-07 7.5572287e-08 -1998.3596 0 Loop time of 3.13092 on 1 procs for 866 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.28314628 -1998.35958989 -1998.35958989 Force two-norm initial, final = 14.9642 1.76771e-10 Force max component initial, final = 14.0065 1.47094e-10 Final line search alpha, max atom move = 1 1.47094e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.322 | 2.322 | 2.322 | 0.0 | 74.16 Neigh | 0.39784 | 0.39784 | 0.39784 | 0.0 | 12.71 Comm | 0.17876 | 0.17876 | 0.17876 | 0.0 | 5.71 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.03 Other | | 0.2311 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 192 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571788 -1999.2938 -1999.2938 -6534.7644 2612.064 -2814.4273 -19401.93 -1999.2938 0 1571800 -1999.357 -1999.357 -738.1842 2540.4506 -3966.1922 -788.81094 -1999.357 0 1571900 -1999.372 -1999.372 222.89849 374.92944 -35.466439 329.23247 -1999.372 0 1572000 -1999.3723 -1999.3723 -21.678279 -33.913799 -35.175096 4.0540567 -1999.3723 0 1572100 -1999.3723 -1999.3723 -4.6492851 0.17860231 -4.7630068 -9.3634507 -1999.3723 0 1572200 -1999.3723 -1999.3723 -1.1874961 4.5737127 0.035528346 -8.1717293 -1999.3723 0 1572300 -1999.3723 -1999.3723 0.53130394 -0.35551492 0.020150901 1.9292758 -1999.3723 0 1572400 -1999.3723 -1999.3723 0.80689076 0.078528143 1.3884124 0.95373176 -1999.3723 0 1572500 -1999.3723 -1999.3723 0.10898819 0.034535466 0.20286627 0.089562839 -1999.3723 0 1572600 -1999.3723 -1999.3723 -0.0040578253 -0.02536035 0.0058972225 0.007289652 -1999.3723 0 1572700 -1999.3723 -1999.3723 -3.4815939e-05 0.00010534571 -6.424151e-05 -0.00014555201 -1999.3723 0 1572800 -1999.3723 -1999.3723 -3.8433411e-06 4.9051579e-06 -6.1560105e-06 -1.0279171e-05 -1999.3723 0 1572900 -1999.3723 -1999.3723 1.3591701e-07 3.1667263e-07 2.9791571e-07 -2.0683729e-07 -1999.3723 0 1572908 -1999.3723 -1999.3723 -4.8544576e-08 -3.6831814e-08 -4.1995479e-08 -6.6806435e-08 -1999.3723 0 Loop time of 3.89412 on 1 procs for 1120 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 = -1999.29382524 -1999.37228661 -1999.37228661 Force two-norm initial, final = 14.987 8.97794e-11 Force max component initial, final = 13.9629 4.80811e-11 Final line search alpha, max atom move = 1 4.80811e-11 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8047 | 2.8047 | 2.8047 | 0.0 | 72.02 Neigh | 0.5405 | 0.5405 | 0.5405 | 0.0 | 13.88 Comm | 0.17069 | 0.17069 | 0.17069 | 0.0 | 4.38 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.03 Other | | 0.3768 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 240 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572908 -2000.2282 -2000.2282 -5916.2177 2630.9323 -2872.1173 -17507.468 -2000.2282 0 1573000 -2000.2924 -2000.2924 90.888613 173.64199 -23.079348 122.1032 -2000.2924 0 1573100 -2000.2929 -2000.2929 32.148127 3.9685551 15.82317 76.652657 -2000.2929 0 1573200 -2000.293 -2000.293 4.1074896 -0.23037977 2.0010988 10.55175 -2000.293 0 1573300 -2000.293 -2000.293 1.4136055 1.4318799 1.3736673 1.4352694 -2000.293 0 1573400 -2000.293 -2000.293 0.089791762 -0.11402044 0.50079483 -0.1173991 -2000.293 0 1573500 -2000.293 -2000.293 -0.36160893 -0.64848075 0.21711974 -0.65346578 -2000.293 0 1573600 -2000.293 -2000.293 0.16468988 0.042106941 0.1092752 0.34268751 -2000.293 0 1573700 -2000.293 -2000.293 -6.3962951e-05 -0.0015319713 0.00068630866 0.00065377376 -2000.293 0 1573800 -2000.293 -2000.293 1.5483007e-07 -1.3192623e-05 1.4358146e-05 -7.0103332e-07 -2000.293 0 1573900 -2000.293 -2000.293 -2.7254291e-08 -2.5438288e-07 9.9028656e-08 7.3591355e-08 -2000.293 0 1573959 -2000.293 -2000.293 -5.764003e-08 -7.6121259e-08 3.31367e-08 -1.2993553e-07 -2000.293 0 Loop time of 3.54392 on 1 procs for 1051 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 = -2000.22816566 -2000.29296282 -2000.29296282 Force two-norm initial, final = 13.5941 1.35506e-10 Force max component initial, final = 12.5948 9.34818e-11 Final line search alpha, max atom move = 1 9.34818e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7038 | 2.7038 | 2.7038 | 0.0 | 76.29 Neigh | 0.34482 | 0.34482 | 0.34482 | 0.0 | 9.73 Comm | 0.11727 | 0.11727 | 0.11727 | 0.0 | 3.31 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.03 Other | | 0.3767 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 167 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573959 -2000.9264 -2000.9264 -4388.0879 2425.9872 -2754.4155 -12835.836 -2000.9264 0 1574000 -2000.9592 -2000.9592 -929.55932 -348.64036 -1497.0709 -942.96667 -2000.9592 0 1574100 -2000.9608 -2000.9608 313.22846 596.14772 334.7027 8.8349623 -2000.9608 0 1574200 -2000.9609 -2000.9609 -9.6912692 -1.6911813 -12.073563 -15.309064 -2000.9609 0 1574300 -2000.9609 -2000.9609 0.73909794 -2.883607 2.8182507 2.2826502 -2000.9609 0 1574400 -2000.9609 -2000.9609 -0.28401141 -0.2024288 -0.30430872 -0.34529672 -2000.9609 0 1574500 -2000.9609 -2000.9609 -0.087039821 0.056197125 -0.33164119 0.014324602 -2000.9609 0 1574600 -2000.9609 -2000.9609 -0.00029193205 -0.00048484985 1.2027076e-05 -0.00040297338 -2000.9609 0 1574700 -2000.9609 -2000.9609 -1.6159806e-06 -3.3421674e-06 -3.466608e-07 -1.1591135e-06 -2000.9609 0 1574800 -2000.9609 -2000.9609 -4.0207432e-08 -6.4112503e-08 -7.9227902e-08 2.2718108e-08 -2000.9609 0 1574814 -2000.9609 -2000.9609 3.9516742e-09 1.5467439e-08 4.4368176e-08 -4.7980592e-08 -2000.9609 0 Loop time of 2.9645 on 1 procs for 855 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 = -2000.92639202 -2000.96092974 -2000.96092974 Force two-norm initial, final = 10.1088 7.36689e-11 Force max component initial, final = 9.23103 3.45078e-11 Final line search alpha, max atom move = 1 3.45078e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2125 | 2.2125 | 2.2125 | 0.0 | 74.63 Neigh | 0.32408 | 0.32408 | 0.32408 | 0.0 | 10.93 Comm | 0.12437 | 0.12437 | 0.12437 | 0.0 | 4.20 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.03 Other | | 0.3024 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 182 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574814 -2001.2014 -2001.2014 -1580.1881 2241.2087 -2170.2302 -4811.5428 -2001.2014 0 1574900 -2001.2063 -2001.2063 118.80449 118.46798 169.5345 68.410992 -2001.2063 0 1575000 -2001.2064 -2001.2064 -7.6146631 0.92248943 -1.7389517 -22.027527 -2001.2064 0 1575100 -2001.2064 -2001.2064 -0.17748926 -3.5296418 2.4544023 0.54277167 -2001.2064 0 1575200 -2001.2064 -2001.2064 -0.056826522 -0.0217811 -0.079776659 -0.068921807 -2001.2064 0 1575300 -2001.2064 -2001.2064 -0.0077581308 -0.045132198 -0.040669704 0.062527509 -2001.2064 0 1575400 -2001.2064 -2001.2064 -0.0055893754 -0.0065158928 -0.0053293682 -0.0049228652 -2001.2064 0 1575500 -2001.2064 -2001.2064 -9.1418774e-05 -0.00044841958 -0.00021894643 0.00039310969 -2001.2064 0 1575600 -2001.2064 -2001.2064 1.0319514e-07 -5.0499848e-07 1.1376569e-06 -3.2307295e-07 -2001.2064 0 1575667 -2001.2064 -2001.2064 -1.0153857e-07 2.55292e-07 3.0897634e-07 -8.6888404e-07 -2001.2064 0 Loop time of 2.8849 on 1 procs for 853 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 = -2001.20142553 -2001.2064273 -2001.2064273 Force two-norm initial, final = 4.29933 6.93921e-10 Force max component initial, final = 3.45947 6.24741e-10 Final line search alpha, max atom move = 1 6.24741e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1447 | 2.1447 | 2.1447 | 0.0 | 74.34 Neigh | 0.27494 | 0.27494 | 0.27494 | 0.0 | 9.53 Comm | 0.12841 | 0.12841 | 0.12841 | 0.0 | 4.45 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.03 Other | | 0.3357 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575667 -2000.9283 -2000.9283 1932.6126 1639.6258 -1218.72 5376.9322 -2000.9283 0 1575700 -2000.9333 -2000.9333 -162.65489 -138.4195 5.0393081 -354.58448 -2000.9333 0 1575800 -2000.9338 -2000.9338 67.29965 1.7667203 44.906688 155.22554 -2000.9338 0 1575900 -2000.9339 -2000.9339 4.1227655 5.0494545 5.1818499 2.1369923 -2000.9339 0 1576000 -2000.9339 -2000.9339 0.25281562 2.1921226 -1.2211241 -0.21255163 -2000.9339 0 1576100 -2000.9339 -2000.9339 -1.3393231 -0.92805581 -1.7289744 -1.3609391 -2000.9339 0 1576200 -2000.9339 -2000.9339 -0.6735775 -1.8104622 -0.44128496 0.23101466 -2000.9339 0 1576300 -2000.9339 -2000.9339 -0.66166016 0.33302305 -0.62313139 -1.6948721 -2000.9339 0 1576400 -2000.9339 -2000.9339 -0.47944838 0.016889359 -1.0575422 -0.39769226 -2000.9339 0 1576500 -2000.9339 -2000.9339 -0.011717131 -0.021521054 -0.10284139 0.089211057 -2000.9339 0 1576600 -2000.9339 -2000.9339 -0.00025170649 -0.00035711516 -0.0015133728 0.0011153684 -2000.9339 0 1576700 -2000.9339 -2000.9339 -1.7737893e-05 -2.8266268e-05 -2.6163025e-05 1.2156152e-06 -2000.9339 0 1576800 -2000.9339 -2000.9339 8.1797886e-08 -2.6907124e-07 3.7142653e-07 1.4303837e-07 -2000.9339 0 1576857 -2000.9339 -2000.9339 5.8752474e-08 3.4349593e-08 6.3545922e-08 7.8361908e-08 -2000.9339 0 Loop time of 3.92776 on 1 procs for 1190 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 = -2000.92826716 -2000.93386344 -2000.93386344 Force two-norm initial, final = 4.3462 9.9177e-11 Force max component initial, final = 3.86568 5.63362e-11 Final line search alpha, max atom move = 1 5.63362e-11 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0704 | 3.0704 | 3.0704 | 0.0 | 78.17 Neigh | 0.31805 | 0.31805 | 0.31805 | 0.0 | 8.10 Comm | 0.1558 | 0.1558 | 0.1558 | 0.0 | 3.97 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.01 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.03 Other | | 0.3818 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576857 -2000.1359 -2000.1359 5467.0515 873.3393 -229.67232 15757.487 -2000.1359 0 1576900 -2000.1798 -2000.1798 1161.5469 1478.9937 586.33163 1419.3155 -2000.1798 0 1577000 -2000.1813 -2000.1813 -227.64182 -127.8791 -284.92359 -270.12276 -2000.1813 0 1577100 -2000.1813 -2000.1813 -23.186266 -30.837855 -12.960456 -25.760487 -2000.1813 0 1577200 -2000.1813 -2000.1813 0.12655625 1.670018 0.79242345 -2.0827726 -2000.1813 0 1577300 -2000.1813 -2000.1813 0.12582134 0.068438573 0.03178798 0.27723746 -2000.1813 0 1577333 -2000.1813 -2000.1813 0.0014554876 -0.021903253 0.011947508 0.014322208 -2000.1813 0 Loop time of 1.83266 on 1 procs for 476 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 = -2000.13593929 -2000.1813393 -2000.1813393 Force two-norm initial, final = 12.0037 2.37507e-05 Force max component initial, final = 11.3297 1.57536e-05 Final line search alpha, max atom move = 1 1.57536e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2381 | 1.2381 | 1.2381 | 0.0 | 67.56 Neigh | 0.38296 | 0.38296 | 0.38296 | 0.0 | 20.90 Comm | 0.081351 | 0.081351 | 0.081351 | 0.0 | 4.44 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.03 Other | | 0.1296 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 176 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577333 -1999.0021 -1999.0021 8148.1778 -58.770796 655.2871 23848.017 -1999.0021 0 1577400 -1999.098 -1999.098 -262.48632 -471.06631 -179.7343 -136.65836 -1999.098 0 1577500 -1999.1001 -1999.1001 -26.537157 -47.961643 -11.680146 -19.969682 -1999.1001 0 1577600 -1999.1001 -1999.1001 6.9768438 5.4756062 3.8358586 11.619067 -1999.1001 0 1577700 -1999.1001 -1999.1001 2.6394957 2.9142875 0.29864429 4.7055552 -1999.1001 0 1577800 -1999.1001 -1999.1001 2.3583599 3.9762061 1.2173407 1.881533 -1999.1001 0 1577900 -1999.1001 -1999.1001 0.01025046 2.2368185 -0.88891295 -1.3171541 -1999.1001 0 1578000 -1999.1001 -1999.1001 -0.97395407 -0.8079837 0.38257084 -2.4964493 -1999.1001 0 1578100 -1999.1001 -1999.1001 -0.32138967 -0.49469512 -0.23819069 -0.2312832 -1999.1001 0 1578157 -1999.1001 -1999.1001 0.35660854 0.21556359 0.53174736 0.32251467 -1999.1001 0 Loop time of 2.57498 on 1 procs for 824 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.00205084 -1999.10010683 -1999.10010683 Force two-norm initial, final = 18.1264 0.000641601 Force max component initial, final = 17.1513 0.000382562 Final line search alpha, max atom move = 1 0.000382562 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8183 | 1.8183 | 1.8183 | 0.0 | 70.62 Neigh | 0.42641 | 0.42641 | 0.42641 | 0.0 | 16.56 Comm | 0.13676 | 0.13676 | 0.13676 | 0.0 | 5.31 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.03 Other | | 0.1924 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 182 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578157 -1997.7363 -1997.7363 9403.3237 -934.18546 1130.9725 28013.184 -1997.7363 0 1578200 -1997.8621 -1997.8621 -135.99617 66.493931 -264.29348 -210.18898 -1997.8621 0 1578300 -1997.8677 -1997.8677 -23.532385 -103.72462 -76.131195 109.25866 -1997.8677 0 1578400 -1997.8677 -1997.8677 -18.786095 16.201401 -52.064677 -20.495009 -1997.8677 0 1578500 -1997.8677 -1997.8677 -1.273004 -5.171298 -1.6313613 2.9836472 -1997.8677 0 1578600 -1997.8677 -1997.8677 0.31317878 -0.078854162 0.25447223 0.76391828 -1997.8677 0 1578627 -1997.8677 -1997.8677 0.008063479 -0.054682321 0.096363065 -0.017490306 -1997.8677 0 Loop time of 1.76541 on 1 procs for 470 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 = -1997.7362998 -1997.8677431 -1997.8677431 Force two-norm initial, final = 21.3073 8.11306e-05 Force max component initial, final = 20.1547 6.93579e-05 Final line search alpha, max atom move = 1 6.93579e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1553 | 1.1553 | 1.1553 | 0.0 | 65.44 Neigh | 0.40036 | 0.40036 | 0.40036 | 0.0 | 22.68 Comm | 0.097266 | 0.097266 | 0.097266 | 0.0 | 5.51 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.03 Other | | 0.1119 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 180 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578627 -1996.4862 -1996.4862 9670.4497 -1423.2286 1352.8638 29081.714 -1996.4862 0 1578700 -1996.6222 -1996.6222 397.62104 -627.90109 1424.3085 396.45572 -1996.6222 0 1578800 -1996.6243 -1996.6243 7.9705742 8.5067228 5.8430256 9.5619743 -1996.6243 0 1578900 -1996.6243 -1996.6243 28.928843 9.9566562 66.043108 10.786763 -1996.6243 0 1579000 -1996.6243 -1996.6243 -1.0168161 -2.5679418 -1.9155332 1.4330268 -1996.6243 0 1579100 -1996.6243 -1996.6243 -0.71045164 -2.6264605 0.91104261 -0.41593703 -1996.6243 0 1579200 -1996.6243 -1996.6243 -0.13727176 0.060920314 -0.43658136 -0.036154236 -1996.6243 0 1579300 -1996.6243 -1996.6243 -0.31601869 -0.15160725 -0.63792657 -0.15852226 -1996.6243 0 1579400 -1996.6243 -1996.6243 -0.052298388 -0.057048057 -0.038830739 -0.061016367 -1996.6243 0 1579500 -1996.6243 -1996.6243 0.0010775229 0.006850929 -0.0099426386 0.0063242783 -1996.6243 0 1579600 -1996.6243 -1996.6243 8.3528392e-06 1.1572152e-05 9.9415891e-06 3.5447766e-06 -1996.6243 0 1579620 -1996.6243 -1996.6243 1.3447832e-07 4.674341e-06 -1.2505227e-05 8.2343204e-06 -1996.6243 0 Loop time of 3.30534 on 1 procs for 993 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 = -1996.48621109 -1996.6242862 -1996.6242862 Force two-norm initial, final = 22.1166 1.36515e-08 Force max component initial, final = 20.933 9.00503e-09 Final line search alpha, max atom move = 1 9.00503e-09 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3452 | 2.3452 | 2.3452 | 0.0 | 70.95 Neigh | 0.50167 | 0.50167 | 0.50167 | 0.0 | 15.18 Comm | 0.09726 | 0.09726 | 0.09726 | 0.0 | 2.94 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.03 Other | | 0.3599 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 212 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579620 -1995.3355 -1995.3355 9058.5405 -1899.8218 1349.558 27725.885 -1995.3355 0 1579700 -1995.4575 -1995.4575 -204.02484 -343.90635 71.870365 -340.03854 -1995.4575 0 1579800 -1995.4601 -1995.4601 30.011937 -32.131012 39.39179 82.775034 -1995.4601 0 1579900 -1995.4601 -1995.4601 -5.8294073 -10.652661 -15.328135 8.4925748 -1995.4601 0 1580000 -1995.4601 -1995.4601 -17.131321 -12.253424 -12.900936 -26.239602 -1995.4601 0 1580100 -1995.4601 -1995.4601 -0.20212796 0.70744177 -2.5296721 1.2158465 -1995.4601 0 1580200 -1995.4601 -1995.4601 -0.28879948 -1.0774177 -1.018942 1.2299613 -1995.4601 0 1580300 -1995.4601 -1995.4601 0.25268344 0.14201444 0.1118303 0.50420558 -1995.4601 0 1580317 -1995.4601 -1995.4601 -0.58380498 -0.1086958 -0.94176962 -0.70094953 -1995.4601 0 Loop time of 2.52922 on 1 procs for 697 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 = -1995.33554578 -1995.46011334 -1995.46011334 Force two-norm initial, final = 21.0941 0.000994691 Force max component initial, final = 19.9667 0.000678495 Final line search alpha, max atom move = 1 0.000678495 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8012 | 1.8012 | 1.8012 | 0.0 | 71.21 Neigh | 0.45462 | 0.45462 | 0.45462 | 0.0 | 17.97 Comm | 0.079792 | 0.079792 | 0.079792 | 0.0 | 3.15 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.03 Other | | 0.1928 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 227 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580317 -1994.3258 -1994.3258 8160.6491 -1893.6797 1261.0805 25114.547 -1994.3258 0 1580400 -1994.4263 -1994.4263 -249.80754 -259.58338 -219.97861 -269.86063 -1994.4263 0 1580500 -1994.4269 -1994.4269 -172.00699 -215.77721 -107.42788 -192.81589 -1994.4269 0 1580600 -1994.4269 -1994.4269 9.0502107 3.1971644 19.871577 4.081891 -1994.4269 0 1580700 -1994.4269 -1994.4269 -1.6344578 -1.7070333 -2.7625884 -0.43375154 -1994.4269 0 1580800 -1994.4269 -1994.4269 3.1833015 2.7740547 4.699893 2.075957 -1994.4269 0 1580900 -1994.4269 -1994.4269 0.18843942 0.24499927 0.060577495 0.2597415 -1994.4269 0 1581000 -1994.4269 -1994.4269 -0.030586175 -0.14121832 0.019989938 0.029469855 -1994.4269 0 1581100 -1994.4269 -1994.4269 0.0015323668 -0.00040087383 0.0020581177 0.0029398567 -1994.4269 0 1581200 -1994.4269 -1994.4269 6.5373412e-05 6.7008578e-05 0.00010118846 2.79232e-05 -1994.4269 0 1581300 -1994.4269 -1994.4269 -4.2941501e-07 -1.6490642e-06 1.1799245e-06 -8.1910537e-07 -1994.4269 0 1581400 -1994.4269 -1994.4269 -5.7700659e-08 8.0201827e-08 -1.0070297e-07 -1.5260083e-07 -1994.4269 0 1581444 -1994.4269 -1994.4269 -2.6023235e-08 -1.9152845e-07 8.0154504e-08 3.3304239e-08 -1994.4269 0 Loop time of 3.71016 on 1 procs for 1127 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 = -1994.32575311 -1994.42687058 -1994.42687058 Force two-norm initial, final = 19.0959 1.54397e-10 Force max component initial, final = 18.0947 1.38065e-10 Final line search alpha, max atom move = 1 1.38065e-10 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8111 | 2.8111 | 2.8111 | 0.0 | 75.77 Neigh | 0.2356 | 0.2356 | 0.2356 | 0.0 | 6.35 Comm | 0.17804 | 0.17804 | 0.17804 | 0.0 | 4.80 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.03 Other | | 0.4839 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 159 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581444 -1993.4703 -1993.4703 7039.1983 -1827.643 1192.9455 21752.292 -1993.4703 0 1581500 -1993.544 -1993.544 -193.6198 -14.377221 -217.94693 -348.53525 -1993.544 0 1581600 -1993.5459 -1993.5459 -9.7958175 -43.78349 -7.9488616 22.344899 -1993.5459 0 1581700 -1993.546 -1993.546 -4.7500957 -7.7385989 -1.6787931 -4.8328951 -1993.546 0 1581800 -1993.546 -1993.546 -0.27743453 3.3709065 2.1083374 -6.3115475 -1993.546 0 1581900 -1993.546 -1993.546 0.075347647 -0.020084193 0.081638646 0.16448849 -1993.546 0 1582000 -1993.546 -1993.546 0.00011875198 0.00013634525 0.00013704076 8.2869929e-05 -1993.546 0 1582100 -1993.546 -1993.546 1.0019719e-06 -2.215635e-06 -5.940047e-06 1.1161598e-05 -1993.546 0 1582102 -1993.546 -1993.546 4.3284479e-07 1.4889421e-07 5.2569229e-07 6.2394787e-07 -1993.546 0 Loop time of 2.27652 on 1 procs for 658 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 = -1993.47030803 -1993.54596547 -1993.54596547 Force two-norm initial, final = 16.5363 1.35693e-09 Force max component initial, final = 15.6791 4.49739e-10 Final line search alpha, max atom move = 1 4.49739e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7391 | 1.7391 | 1.7391 | 0.0 | 76.39 Neigh | 0.2453 | 0.2453 | 0.2453 | 0.0 | 10.78 Comm | 0.077109 | 0.077109 | 0.077109 | 0.0 | 3.39 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.03 Other | | 0.2141 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 143 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 : 1582102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582102 -1992.772 -1992.772 5686.4201 -1645.8475 905.88112 17799.227 -1992.772 0 1582200 -1992.8231 -1992.8231 -374.58458 -352.3227 -318.66234 -452.7687 -1992.8231 0 1582300 -1992.8236 -1992.8236 -50.948945 -2.3678676 -83.20235 -67.276617 -1992.8236 0 1582400 -1992.8236 -1992.8236 -7.2325562 -3.3547665 -10.877761 -7.465141 -1992.8236 0 1582500 -1992.8236 -1992.8236 -0.13850753 -0.94506784 -0.27518089 0.80472612 -1992.8236 0 1582599 -1992.8236 -1992.8236 -0.0069148861 -0.048228235 0.049431562 -0.021947985 -1992.8236 0 Loop time of 1.90994 on 1 procs for 497 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 = -1992.77198819 -1992.82362049 -1992.82362049 Force two-norm initial, final = 13.5393 6.17059e-05 Force max component initial, final = 12.8348 3.56548e-05 Final line search alpha, max atom move = 1 3.56548e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2191 | 1.2191 | 1.2191 | 0.0 | 63.83 Neigh | 0.44893 | 0.44893 | 0.44893 | 0.0 | 23.50 Comm | 0.082539 | 0.082539 | 0.082539 | 0.0 | 4.32 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.03 Other | | 0.1587 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 189 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 : 1582599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582599 -1992.2269 -1992.2269 4447.2213 -1306.4087 714.38562 13933.687 -1992.2269 0 1582600 -1992.2287 -1992.2287 -3104.3669 -3657.6763 -3134.2191 -2521.2051 -1992.2287 0 1582700 -1992.2587 -1992.2587 473.3116 829.04822 720.57511 -129.68853 -1992.2587 0 1582800 -1992.2589 -1992.2589 -3.0176096 -5.3922576 6.0928447 -9.7534159 -1992.2589 0 1582900 -1992.2589 -1992.2589 1.2701801 11.932744 0.40822716 -8.5304308 -1992.2589 0 1583000 -1992.2589 -1992.2589 -2.3115969 -5.706064 -6.8765203 5.6477937 -1992.2589 0 1583100 -1992.2589 -1992.2589 -0.90291893 -0.87169061 -0.86885734 -0.96820884 -1992.2589 0 1583147 -1992.2589 -1992.2589 -0.1607597 -0.21121224 -0.26390417 -0.0071626917 -1992.2589 0 Loop time of 1.97214 on 1 procs for 548 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 = -1992.2268852 -1992.25888455 -1992.25888455 Force two-norm initial, final = 10.5958 0.000351399 Force max component initial, final = 10.0507 0.000190405 Final line search alpha, max atom move = 1 0.000190405 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3938 | 1.3938 | 1.3938 | 0.0 | 70.67 Neigh | 0.35309 | 0.35309 | 0.35309 | 0.0 | 17.90 Comm | 0.052379 | 0.052379 | 0.052379 | 0.0 | 2.66 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.03 Other | | 0.1721 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 167 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 : 1583147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583147 -1991.8323 -1991.8323 3121.2899 -1151.7304 467.85103 10047.749 -1991.8323 0 1583200 -1991.8487 -1991.8487 -134.15202 241.50999 -372.22258 -271.74349 -1991.8487 0 1583300 -1991.8493 -1991.8493 6.2580511 28.662041 -6.2602598 -3.6276277 -1991.8493 0 1583400 -1991.8493 -1991.8493 -10.125473 -7.622513 -8.9126385 -13.841267 -1991.8493 0 1583500 -1991.8493 -1991.8493 3.844198 5.0459884 -0.9003633 7.3869689 -1991.8493 0 1583600 -1991.8493 -1991.8493 0.1117662 0.14225012 -0.19997951 0.39302798 -1991.8493 0 1583700 -1991.8493 -1991.8493 0.0019706828 0.0075693831 0.000323314 -0.0019806488 -1991.8493 0 1583800 -1991.8493 -1991.8493 0.000105612 0.00018182867 0.00020193683 -6.69295e-05 -1991.8493 0 1583900 -1991.8493 -1991.8493 3.9710529e-07 8.7849658e-06 6.3455113e-06 -1.3939161e-05 -1991.8493 0 1583918 -1991.8493 -1991.8493 6.5113837e-06 -2.515217e-07 5.642336e-06 1.4143337e-05 -1991.8493 0 Loop time of 2.51153 on 1 procs for 771 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 = -1991.83234604 -1991.84926087 -1991.84926087 Force two-norm initial, final = 7.65323 1.13393e-08 Force max component initial, final = 7.24954 1.02045e-08 Final line search alpha, max atom move = 1 1.02045e-08 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9077 | 1.9077 | 1.9077 | 0.0 | 75.96 Neigh | 0.30128 | 0.30128 | 0.30128 | 0.0 | 12.00 Comm | 0.086202 | 0.086202 | 0.086202 | 0.0 | 3.43 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.03 Other | | 0.2154 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 126 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 : 1583918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583918 -1991.5844 -1991.5844 2037.5237 -662.82533 361.68498 6413.7115 -1991.5844 0 1584000 -1991.5911 -1991.5911 1.2704492 91.135091 -83.784143 -3.5396005 -1991.5911 0 1584100 -1991.5913 -1991.5913 -16.817985 -19.007287 -22.100457 -9.34621 -1991.5913 0 1584200 -1991.5913 -1991.5913 2.1495742 2.4634316 0.90712006 3.0781708 -1991.5913 0 1584300 -1991.5913 -1991.5913 -0.51676111 -2.5721559 -2.8001918 3.8220644 -1991.5913 0 1584400 -1991.5913 -1991.5913 0.97974948 0.87098508 1.4203669 0.6478965 -1991.5913 0 1584500 -1991.5913 -1991.5913 -0.21846267 0.055281322 -1.1647758 0.45410641 -1991.5913 0 1584600 -1991.5913 -1991.5913 -0.081666512 -0.19555336 0.20150127 -0.25094745 -1991.5913 0 1584695 -1991.5913 -1991.5913 -0.28908683 -0.42470928 -0.26616325 -0.17638795 -1991.5913 0 Loop time of 2.57778 on 1 procs for 777 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 = -1991.58441575 -1991.59125797 -1991.59125797 Force two-norm initial, final = 4.87415 0.00038845 Force max component initial, final = 4.62843 0.000306531 Final line search alpha, max atom move = 1 0.000306531 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0532 | 2.0532 | 2.0532 | 0.0 | 79.65 Neigh | 0.23036 | 0.23036 | 0.23036 | 0.0 | 8.94 Comm | 0.08008 | 0.08008 | 0.08008 | 0.0 | 3.11 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.03 Other | | 0.213 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62540 ave 62540 max 62540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62540 Ave neighs/atom = 539.138 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 : 1584695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584695 -1991.4814 -1991.4814 900.43548 -121.83049 141.11547 2682.0214 -1991.4814 0 1584700 -1991.4821 -1991.4821 -1885.57 -1744.1344 -1481.6278 -2430.9477 -1991.4821 0 1584800 -1991.4826 -1991.4826 -3.1549703 -49.893809 65.991794 -25.562896 -1991.4826 0 1584900 -1991.4826 -1991.4826 -5.1288328 -7.8766769 -11.970656 4.4608348 -1991.4826 0 1585000 -1991.4826 -1991.4826 1.0696005 0.43801441 1.3986519 1.3721351 -1991.4826 0 1585100 -1991.4826 -1991.4826 0.010417589 -0.014778066 0.026178416 0.019852415 -1991.4826 0 1585200 -1991.4826 -1991.4826 -0.00082603013 -0.00044947392 -0.0011331037 -0.00089551281 -1991.4826 0 1585300 -1991.4826 -1991.4826 -0.00035612909 -0.00048863411 -8.9441293e-05 -0.00049031186 -1991.4826 0 1585385 -1991.4826 -1991.4826 2.7017565e-07 1.3175438e-06 6.3204957e-07 -1.1390665e-06 -1991.4826 0 Loop time of 2.28749 on 1 procs for 690 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 = -1991.48135456 -1991.4825842 -1991.4825842 Force two-norm initial, final = 2.0308 2.69378e-09 Force max component initial, final = 1.93571 9.50971e-10 Final line search alpha, max atom move = 1 9.50971e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6344 | 1.6344 | 1.6344 | 0.0 | 71.45 Neigh | 0.25967 | 0.25967 | 0.25967 | 0.0 | 11.35 Comm | 0.085076 | 0.085076 | 0.085076 | 0.0 | 3.72 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.03 Other | | 0.3074 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 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 : 1585385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585385 -1991.5216 -1991.5216 -335.63987 56.826546 -68.636128 -995.11003 -1991.5216 0 1585400 -1991.5218 -1991.5218 155.17626 278.47713 229.89838 -42.846745 -1991.5218 0 1585500 -1991.5218 -1991.5218 0.19512643 4.2076821 -11.9704 8.3480976 -1991.5218 0 1585600 -1991.5218 -1991.5218 -1.6682046 -2.7008546 -1.2909818 -1.0127774 -1991.5218 0 1585700 -1991.5218 -1991.5218 0.17438622 0.6787669 -0.10223449 -0.053373747 -1991.5218 0 1585800 -1991.5218 -1991.5218 -0.4612645 -0.468974 -0.092628043 -0.82219145 -1991.5218 0 1585900 -1991.5218 -1991.5218 0.0086081229 -0.0097248389 0.015591112 0.019958095 -1991.5218 0 1586000 -1991.5218 -1991.5218 0.033308748 0.010597871 0.050476323 0.03885205 -1991.5218 0 1586100 -1991.5218 -1991.5218 -0.0071104757 -0.007101296 -0.0073870027 -0.0068431283 -1991.5218 0 1586200 -1991.5218 -1991.5218 -7.5993688e-07 3.3894762e-06 2.8931942e-06 -8.5624811e-06 -1991.5218 0 1586276 -1991.5218 -1991.5218 -1.5448136e-08 -8.4104943e-09 -5.0152387e-08 1.2218472e-08 -1991.5218 0 Loop time of 2.75865 on 1 procs for 891 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 = -1991.52164565 -1991.52180187 -1991.52180187 Force two-norm initial, final = 0.750456 5.48154e-11 Force max component initial, final = 0.718246 3.61981e-11 Final line search alpha, max atom move = 1 3.61981e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2458 | 2.2458 | 2.2458 | 0.0 | 81.41 Neigh | 0.15053 | 0.15053 | 0.15053 | 0.0 | 5.46 Comm | 0.11837 | 0.11837 | 0.11837 | 0.0 | 4.29 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.03 Other | | 0.2428 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 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 : 1586276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586276 -1991.7063 -1991.7063 -1343.4518 505.22038 -170.02778 -4365.5481 -1991.7063 0 1586300 -1991.7094 -1991.7094 112.78487 488.36577 -492.94865 342.9375 -1991.7094 0 1586400 -1991.7097 -1991.7097 17.459624 19.944768 5.1577491 27.276356 -1991.7097 0 1586500 -1991.7097 -1991.7097 -11.958893 -5.8461 -23.382451 -6.6481277 -1991.7097 0 1586600 -1991.7097 -1991.7097 0.40042368 -0.013930334 -0.32292034 1.5381217 -1991.7097 0 1586700 -1991.7097 -1991.7097 0.058205543 0.41194669 -0.12572373 -0.11160633 -1991.7097 0 1586800 -1991.7097 -1991.7097 0.00034189838 0.0042314469 -0.017732589 0.014526837 -1991.7097 0 1586900 -1991.7097 -1991.7097 0.0032177545 0.00370534 0.0013276943 0.0046202293 -1991.7097 0 1587000 -1991.7097 -1991.7097 3.4377873e-06 -0.00010037927 0.00034482584 -0.00023413321 -1991.7097 0 1587100 -1991.7097 -1991.7097 -1.2547048e-06 -4.9373518e-07 -3.4263074e-06 1.5592831e-07 -1991.7097 0 1587117 -1991.7097 -1991.7097 -1.0729736e-06 -4.0654919e-07 -1.2174386e-06 -1.5949331e-06 -1991.7097 0 Loop time of 2.81776 on 1 procs for 841 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 = -1991.70630006 -1991.70972286 -1991.70972286 Force two-norm initial, final = 3.3236 1.53127e-09 Force max component initial, final = 3.15088 1.15116e-09 Final line search alpha, max atom move = 1 1.15116e-09 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1576 | 2.1576 | 2.1576 | 0.0 | 76.57 Neigh | 0.26643 | 0.26643 | 0.26643 | 0.0 | 9.46 Comm | 0.079726 | 0.079726 | 0.079726 | 0.0 | 2.83 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.03 Other | | 0.3128 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62485 ave 62485 max 62485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62485 Ave neighs/atom = 538.664 Neighbor list builds = 134 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587117 -1992.036 -1992.036 -2437.7406 846.03169 -386.53519 -7772.7183 -1992.036 0 1587200 -1992.0469 -1992.0469 -92.77646 133.85224 -151.45409 -260.72752 -1992.0469 0 1587300 -1992.047 -1992.047 -5.2648168 0.39610799 -4.1000829 -12.090475 -1992.047 0 1587400 -1992.047 -1992.047 0.57546111 -2.605637 -1.6709829 6.0030032 -1992.047 0 1587500 -1992.047 -1992.047 0.46617898 -0.32798184 2.7661619 -1.0396431 -1992.047 0 1587600 -1992.047 -1992.047 -0.065045699 -0.1458507 -0.0091559686 -0.040130431 -1992.047 0 1587700 -1992.047 -1992.047 -9.787627e-06 4.5535254e-05 -8.2084236e-05 7.1861009e-06 -1992.047 0 1587800 -1992.047 -1992.047 -9.802614e-07 -8.2843044e-07 -1.234218e-06 -8.7813575e-07 -1992.047 0 1587822 -1992.047 -1992.047 7.7003165e-08 7.399995e-08 7.1066003e-08 8.5943542e-08 -1992.047 0 Loop time of 2.36297 on 1 procs for 705 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.03603185 -1992.04703911 -1992.04703911 Force two-norm initial, final = 5.9144 3.77778e-10 Force max component initial, final = 5.60956 8.87681e-11 Final line search alpha, max atom move = 1 8.87681e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7436 | 1.7436 | 1.7436 | 0.0 | 73.79 Neigh | 0.3474 | 0.3474 | 0.3474 | 0.0 | 14.70 Comm | 0.089203 | 0.089203 | 0.089203 | 0.0 | 3.78 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.03 Other | | 0.1818 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62445 ave 62445 max 62445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62445 Ave neighs/atom = 538.319 Neighbor list builds = 132 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587822 -1992.5144 -1992.5144 -3513.8284 1056.677 -533.01284 -11065.149 -1992.5144 0 1587900 -1992.5369 -1992.5369 44.980997 -7.3368685 111.42286 30.857001 -1992.5369 0 1588000 -1992.5372 -1992.5372 7.2124089 30.270302 -21.580889 12.947813 -1992.5372 0 1588100 -1992.5372 -1992.5372 -17.400043 -29.068265 -26.998259 3.8663958 -1992.5372 0 1588200 -1992.5372 -1992.5372 3.8702307 3.869736 6.320572 1.4203842 -1992.5372 0 1588300 -1992.5372 -1992.5372 -0.78068349 -0.53856825 1.4042197 -3.2077019 -1992.5372 0 1588400 -1992.5372 -1992.5372 -0.23437477 -0.35663874 -0.36583084 0.019345263 -1992.5372 0 1588500 -1992.5372 -1992.5372 -0.26318539 -0.22618362 -0.37492527 -0.18844728 -1992.5372 0 1588600 -1992.5372 -1992.5372 0.012227482 0.029247543 0.03681044 -0.029375536 -1992.5372 0 1588700 -1992.5372 -1992.5372 0.0045480992 0.008851668 0.003460353 0.0013322767 -1992.5372 0 1588714 -1992.5372 -1992.5372 -0.00016774639 -0.00021863792 9.972464e-05 -0.00038432589 -1992.5372 0 Loop time of 3.0502 on 1 procs for 892 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 = -1992.51441354 -1992.53718866 -1992.53718866 Force two-norm initial, final = 8.41061 6.7657e-07 Force max component initial, final = 7.98444 2.77324e-07 Final line search alpha, max atom move = 1 2.77324e-07 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1042 | 2.1042 | 2.1042 | 0.0 | 68.99 Neigh | 0.40705 | 0.40705 | 0.40705 | 0.0 | 13.35 Comm | 0.098649 | 0.098649 | 0.098649 | 0.0 | 3.23 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.03 Other | | 0.4391 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62453 ave 62453 max 62453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62453 Ave neighs/atom = 538.388 Neighbor list builds = 184 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588714 -1993.1452 -1993.1452 -4545.9421 1313.0006 -711.84112 -14238.986 -1993.1452 0 1588800 -1993.1833 -1993.1833 -476.19753 -578.92155 181.19009 -1030.8611 -1993.1833 0 1588900 -1993.1837 -1993.1837 -8.4012379 79.164437 -42.292214 -62.075937 -1993.1837 0 1589000 -1993.1837 -1993.1837 -0.75921031 -12.950399 -3.9766537 14.649421 -1993.1837 0 1589100 -1993.1837 -1993.1837 -0.44780323 -0.12581525 0.65425386 -1.8718483 -1993.1837 0 1589200 -1993.1837 -1993.1837 0.45637879 0.52831213 0.57445227 0.26637196 -1993.1837 0 1589300 -1993.1837 -1993.1837 0.29413616 0.36751711 0.44931086 0.065580497 -1993.1837 0 1589400 -1993.1837 -1993.1837 0.14176644 0.0070858934 0.10945559 0.30875784 -1993.1837 0 1589472 -1993.1837 -1993.1837 -0.03883286 -0.037927249 -0.057362403 -0.021208928 -1993.1837 0 Loop time of 2.65165 on 1 procs for 758 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 = -1993.14521081 -1993.18374256 -1993.18374256 Force two-norm initial, final = 10.8241 6.04475e-05 Force max component initial, final = 10.2723 4.13714e-05 Final line search alpha, max atom move = 1 4.13714e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9414 | 1.9414 | 1.9414 | 0.0 | 73.21 Neigh | 0.37659 | 0.37659 | 0.37659 | 0.0 | 14.20 Comm | 0.087376 | 0.087376 | 0.087376 | 0.0 | 3.30 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.03 Other | | 0.2453 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 Neighbor list builds = 174 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589472 -1993.9309 -1993.9309 -5610.2709 1456.8348 -942.33018 -17345.318 -1993.9309 0 1589500 -1993.9837 -1993.9837 -2351.6054 260.77275 -6139.6842 -1175.9049 -1993.9837 0 1589600 -1993.9888 -1993.9888 268.93372 292.08479 345.74415 168.97221 -1993.9888 0 1589700 -1993.9889 -1993.9889 -3.4081582 -36.962386 -38.713834 65.451746 -1993.9889 0 1589800 -1993.9889 -1993.9889 -5.3626025 -7.0248015 -5.3333054 -3.7297007 -1993.9889 0 1589900 -1993.9889 -1993.9889 -2.7729017 -4.6416457 -6.4459299 2.7688705 -1993.9889 0 1590000 -1993.9889 -1993.9889 -0.044108674 0.37499962 -0.25664471 -0.25068093 -1993.9889 0 1590100 -1993.9889 -1993.9889 -0.19919311 -0.21541268 -0.13689474 -0.24527191 -1993.9889 0 1590200 -1993.9889 -1993.9889 -0.007891177 -0.016794548 -0.0064035236 -0.00047545921 -1993.9889 0 1590300 -1993.9889 -1993.9889 -2.5562938e-05 0.0006406789 -0.00045434409 -0.00026302363 -1993.9889 0 1590400 -1993.9889 -1993.9889 -6.5045792e-07 -2.0027892e-07 8.4134843e-07 -2.5924433e-06 -1993.9889 0 1590500 -1993.9889 -1993.9889 -1.4440896e-07 -2.6805578e-07 -9.426679e-08 -7.0904301e-08 -1993.9889 0 1590510 -1993.9889 -1993.9889 -2.7166307e-08 -6.3819268e-09 -5.0678908e-08 -2.4438085e-08 -1993.9889 0 Loop time of 3.39001 on 1 procs for 1038 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 = -1993.93085001 -1993.98888193 -1993.98888193 Force two-norm initial, final = 13.1785 7.48624e-11 Force max component initial, final = 12.5096 3.65382e-11 Final line search alpha, max atom move = 1 3.65382e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5552 | 2.5552 | 2.5552 | 0.0 | 75.37 Neigh | 0.3866 | 0.3866 | 0.3866 | 0.0 | 11.40 Comm | 0.14717 | 0.14717 | 0.14717 | 0.0 | 4.34 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.03 Other | | 0.2998 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 200 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590510 -1994.8708 -1994.8708 -6589.7241 1534.0393 -1082.768 -20220.443 -1994.8708 0 1590600 -1994.9499 -1994.9499 -119.51038 -263.76277 -294.57408 199.8057 -1994.9499 0 1590700 -1994.9507 -1994.9507 -54.981871 -46.652005 -50.778921 -67.514688 -1994.9507 0 1590800 -1994.9507 -1994.9507 0.79610824 -3.3821902 12.064318 -6.2938034 -1994.9507 0 1590900 -1994.9507 -1994.9507 3.162608 4.2989734 1.1942255 3.9946251 -1994.9507 0 1591000 -1994.9507 -1994.9507 1.3897849 1.6800069 2.4022225 0.087125289 -1994.9507 0 1591100 -1994.9507 -1994.9507 0.19673329 -0.050470784 0.040634938 0.60003572 -1994.9507 0 1591200 -1994.9507 -1994.9507 0.10752226 0.13080971 0.18432274 0.0074343237 -1994.9507 0 1591300 -1994.9507 -1994.9507 -0.0034319858 0.011221623 -0.036533732 0.015016152 -1994.9507 0 1591334 -1994.9507 -1994.9507 -0.0009665537 0.0078371418 -0.018181609 0.007444806 -1994.9507 0 Loop time of 2.87953 on 1 procs for 824 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 = -1994.87080971 -1994.95068745 -1994.95068745 Force two-norm initial, final = 15.3528 1.53677e-05 Force max component initial, final = 14.5778 1.31031e-05 Final line search alpha, max atom move = 1 1.31031e-05 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9938 | 1.9938 | 1.9938 | 0.0 | 69.24 Neigh | 0.50487 | 0.50487 | 0.50487 | 0.0 | 17.53 Comm | 0.15431 | 0.15431 | 0.15431 | 0.0 | 5.36 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.03 Other | | 0.2255 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 222 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591334 -1995.9535 -1995.9535 -7328.6513 1477.2278 -1166.6834 -22296.498 -1995.9535 0 1591400 -1996.0524 -1996.0524 282.80907 443.04909 289.57378 115.80435 -1996.0524 0 1591500 -1996.0547 -1996.0547 -144.14471 -243.76771 -164.67637 -23.990052 -1996.0547 0 1591600 -1996.0547 -1996.0547 50.442977 -85.328124 133.2667 103.39036 -1996.0547 0 1591700 -1996.0547 -1996.0547 0.1973073 -0.10455468 0.90173029 -0.20525371 -1996.0547 0 1591800 -1996.0547 -1996.0547 -0.014547377 -0.012051539 -0.027128659 -0.0044619339 -1996.0547 0 1591900 -1996.0547 -1996.0547 0.00056575551 0.0013374289 -0.00092852853 0.0012883661 -1996.0547 0 1592000 -1996.0547 -1996.0547 1.0703622e-05 2.0872812e-05 4.8339181e-06 6.4041366e-06 -1996.0547 0 1592100 -1996.0547 -1996.0547 6.7918928e-07 2.2573957e-06 8.7365602e-08 -3.0719346e-07 -1996.0547 0 1592169 -1996.0547 -1996.0547 7.2558188e-08 -9.6018242e-08 -3.6590051e-07 6.7959331e-07 -1996.0547 0 Loop time of 2.90484 on 1 procs for 835 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 = -1995.95351048 -1996.05473839 -1996.05473839 Force two-norm initial, final = 16.9425 6.32175e-10 Force max component initial, final = 16.0678 4.89759e-10 Final line search alpha, max atom move = 1 4.89759e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1116 | 2.1116 | 2.1116 | 0.0 | 72.69 Neigh | 0.35022 | 0.35022 | 0.35022 | 0.0 | 12.06 Comm | 0.16123 | 0.16123 | 0.16123 | 0.0 | 5.55 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.03 Other | | 0.2806 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62557 ave 62557 max 62557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62557 Ave neighs/atom = 539.284 Neighbor list builds = 210 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592169 -1997.1498 -1997.1498 -7810.4768 1366.4102 -1129.9732 -23667.867 -1997.1498 0 1592200 -1997.2569 -1997.2569 -287.3011 1112.2796 966.9594 -2941.1423 -1997.2569 0 1592300 -1997.2663 -1997.2663 -65.419383 -85.665809 -78.763713 -31.828626 -1997.2663 0 1592400 -1997.2665 -1997.2665 -3.4267758 -13.711762 -7.1550458 10.58648 -1997.2665 0 1592500 -1997.2665 -1997.2665 2.7781113 5.3588278 -1.1446293 4.1201353 -1997.2665 0 1592600 -1997.2665 -1997.2665 -3.6819846 0.59129566 -4.0150385 -7.6222108 -1997.2665 0 1592700 -1997.2665 -1997.2665 -2.943865 -5.7735322 -4.3474334 1.2893706 -1997.2665 0 1592800 -1997.2665 -1997.2665 0.31793702 0.4070368 0.40277984 0.14399442 -1997.2665 0 1592900 -1997.2665 -1997.2665 0.015539279 -0.11572056 0.12797604 0.034362354 -1997.2665 0 1593000 -1997.2665 -1997.2665 -4.8438704e-05 -0.00090065624 0.0011046097 -0.00034926956 -1997.2665 0 1593100 -1997.2665 -1997.2665 -2.9491559e-08 -3.0523821e-06 7.051989e-06 -4.0880816e-06 -1997.2665 0 1593156 -1997.2665 -1997.2665 -2.2225877e-07 -2.5216356e-07 -1.1141045e-07 -3.0320228e-07 -1997.2665 0 Loop time of 3.38009 on 1 procs for 987 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 = -1997.14980099 -1997.26648364 -1997.26648364 Force two-norm initial, final = 17.9926 3.0401e-10 Force max component initial, final = 17.0482 2.1841e-10 Final line search alpha, max atom move = 1 2.1841e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4065 | 2.4065 | 2.4065 | 0.0 | 71.19 Neigh | 0.47756 | 0.47756 | 0.47756 | 0.0 | 14.13 Comm | 0.1347 | 0.1347 | 0.1347 | 0.0 | 3.98 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.013134 | 0.013134 | 0.013134 | 0.0 | 0.39 Other | | 0.348 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 246 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593156 -1998.3956 -1998.3956 -8003.2472 910.74332 -996.34097 -23924.144 -1998.3956 0 1593200 -1998.509 -1998.509 544.20201 1535.7171 2071.945 -1975.0561 -1998.509 0 1593300 -1998.5165 -1998.5165 -207.98991 -158.80761 -267.6064 -197.55572 -1998.5165 0 1593400 -1998.5166 -1998.5166 -46.623685 -24.025367 -4.5785616 -111.26713 -1998.5166 0 1593500 -1998.5166 -1998.5166 6.815145 23.284092 14.002986 -16.841643 -1998.5166 0 1593600 -1998.5166 -1998.5166 0.17306781 0.070755723 0.9369156 -0.48846789 -1998.5166 0 1593700 -1998.5166 -1998.5166 -0.16799358 -0.14183507 -0.24327467 -0.11887102 -1998.5166 0 1593800 -1998.5166 -1998.5166 0.0029255935 0.010185464 -0.0024977121 0.0010890292 -1998.5166 0 1593900 -1998.5166 -1998.5166 -2.4138443e-06 -1.9818158e-06 -2.5988002e-06 -2.6609169e-06 -1998.5166 0 1593943 -1998.5166 -1998.5166 1.5412628e-07 1.0986814e-07 1.8985146e-07 1.6265925e-07 -1998.5166 0 Loop time of 2.73972 on 1 procs for 787 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 = -1998.39560797 -1998.51660993 -1998.51660993 Force two-norm initial, final = 18.1763 4.03409e-10 Force max component initial, final = 17.2246 1.3663e-10 Final line search alpha, max atom move = 1 1.3663e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0445 | 2.0445 | 2.0445 | 0.0 | 74.62 Neigh | 0.34646 | 0.34646 | 0.34646 | 0.0 | 12.65 Comm | 0.10762 | 0.10762 | 0.10762 | 0.0 | 3.93 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.03 Other | | 0.2401 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 174 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593943 -1999.5845 -1999.5845 -7371.5664 435.4639 -585.22084 -21964.942 -1999.5845 0 1594000 -1999.6845 -1999.6845 -2417.1059 -1596.8165 -2144.5483 -3509.9528 -1999.6845 0 1594100 -1999.6879 -1999.6879 -7.1185048 53.136792 -124.52097 50.028664 -1999.6879 0 1594200 -1999.688 -1999.688 -7.4812205 -7.7305498 -15.881486 1.1683748 -1999.688 0 1594300 -1999.688 -1999.688 -2.5530373 -3.0332092 -3.7369593 -0.88894339 -1999.688 0 1594400 -1999.688 -1999.688 0.22036158 -1.2826815 0.17949609 1.7642702 -1999.688 0 1594500 -1999.688 -1999.688 -1.0703379 -0.74824749 -1.1864131 -1.2763531 -1999.688 0 1594600 -1999.688 -1999.688 -0.83042077 -0.65919909 -0.97677169 -0.85529154 -1999.688 0 1594700 -1999.688 -1999.688 -0.10634033 -0.072990097 -0.0023139428 -0.24371695 -1999.688 0 1594800 -1999.688 -1999.688 -0.20780556 -0.66712711 -0.05701517 0.10072559 -1999.688 0 1594900 -1999.688 -1999.688 -0.034439115 -0.044599266 -0.026514191 -0.03220389 -1999.688 0 1595000 -1999.688 -1999.688 0.0028024297 0.0028913214 0.0027484061 0.0027675616 -1999.688 0 1595100 -1999.688 -1999.688 -1.4287773e-06 -1.131889e-06 -2.288539e-06 -8.6590383e-07 -1999.688 0 1595117 -1999.688 -1999.688 1.062754e-06 -5.0916226e-07 1.5389566e-06 2.1584677e-06 -1999.688 0 Loop time of 3.96311 on 1 procs for 1174 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 = -1999.58451603 -1999.68799183 -1999.68799183 Force two-norm initial, final = 16.6954 1.98062e-09 Force max component initial, final = 15.8064 1.55341e-09 Final line search alpha, max atom move = 1 1.55341e-09 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9763 | 2.9763 | 2.9763 | 0.0 | 75.10 Neigh | 0.43552 | 0.43552 | 0.43552 | 0.0 | 10.99 Comm | 0.17868 | 0.17868 | 0.17868 | 0.0 | 4.51 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.0013208 | 0.0013208 | 0.0013208 | 0.0 | 0.03 Other | | 0.371 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 218 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595117 -2000.5527 -2000.5527 -5984.2396 -340.10111 -157.08122 -17455.536 -2000.5527 0 1595200 -2000.6167 -2000.6167 206.11273 -1794.3086 1108.9627 1303.6841 -2000.6167 0 1595300 -2000.6174 -2000.6174 -19.994057 -37.16386 -12.180271 -10.638039 -2000.6174 0 1595400 -2000.6174 -2000.6174 11.800717 3.2642485 1.3036757 30.834226 -2000.6174 0 1595500 -2000.6174 -2000.6174 3.2633104 -1.7287676 10.341884 1.1768144 -2000.6174 0 1595600 -2000.6174 -2000.6174 -1.202847 -1.6968097 -0.50931679 -1.4024144 -2000.6174 0 1595700 -2000.6174 -2000.6174 -0.0051979179 -0.019996447 -0.0045112098 0.0089139036 -2000.6174 0 1595800 -2000.6174 -2000.6174 0.00047532308 0.0013234069 0.0069353672 -0.0068328049 -2000.6174 0 1595900 -2000.6174 -2000.6174 5.4845712e-07 -1.1659662e-05 2.0921352e-05 -7.6163186e-06 -2000.6174 0 1596000 -2000.6174 -2000.6174 -1.9577882e-07 -2.8736562e-07 -1.8092673e-07 -1.1904411e-07 -2000.6174 0 1596100 -2000.6174 -2000.6174 5.7266321e-10 -1.8222313e-08 -4.8907333e-08 6.8847637e-08 -2000.6174 0 1596150 -2000.6174 -2000.6174 -2.6095342e-08 6.9143258e-10 -3.6591575e-08 -4.2385883e-08 -2000.6174 0 Loop time of 3.5457 on 1 procs for 1033 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 = -2000.55274371 -2000.61741053 -2000.61741053 Force two-norm initial, final = 13.2709 4.51552e-11 Force max component initial, final = 12.5561 3.04911e-11 Final line search alpha, max atom move = 1 3.04911e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6436 | 2.6436 | 2.6436 | 0.0 | 74.56 Neigh | 0.47309 | 0.47309 | 0.47309 | 0.0 | 13.34 Comm | 0.14972 | 0.14972 | 0.14972 | 0.0 | 4.22 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.03 Other | | 0.2779 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 201 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596150 -2001.1106 -2001.1106 -3424.5835 -1184.7398 678.9285 -9767.9392 -2001.1106 0 1596200 -2001.1293 -2001.1293 -219.91674 828.43855 -757.53027 -730.65852 -2001.1293 0 1596300 -2001.1303 -2001.1303 34.861307 -67.471338 166.08569 5.9695737 -2001.1303 0 1596400 -2001.1304 -2001.1304 -5.1426353 5.6676069 -31.122729 10.027217 -2001.1304 0 1596500 -2001.1304 -2001.1304 1.6614299 -4.6051063 -2.0387236 11.628119 -2001.1304 0 1596600 -2001.1304 -2001.1304 4.0546247 12.410255 1.6067306 -1.8531115 -2001.1304 0 1596700 -2001.1304 -2001.1304 -1.2538565 -0.70884734 -2.5033622 -0.54935995 -2001.1304 0 1596800 -2001.1304 -2001.1304 0.057188356 0.068532536 0.015710169 0.087322363 -2001.1304 0 1596900 -2001.1304 -2001.1304 -0.013164882 -0.019026527 -0.025582121 0.0051140033 -2001.1304 0 1597000 -2001.1304 -2001.1304 -5.7199058e-07 -7.2103235e-07 -5.1511315e-07 -4.7982624e-07 -2001.1304 0 1597100 -2001.1304 -2001.1304 3.3840626e-07 3.3668762e-07 -1.1882747e-06 1.8668058e-06 -2001.1304 0 1597155 -2001.1304 -2001.1304 1.1836257e-07 8.1172985e-08 2.2898665e-07 4.4928065e-08 -2001.1304 0 Loop time of 3.39265 on 1 procs for 1005 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 = -2001.11064868 -2001.1303906 -2001.1303906 Force two-norm initial, final = 7.49444 1.8841e-10 Force max component initial, final = 7.02396 1.64629e-10 Final line search alpha, max atom move = 1 1.64629e-10 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5335 | 2.5335 | 2.5335 | 0.0 | 74.68 Neigh | 0.54469 | 0.54469 | 0.54469 | 0.0 | 16.06 Comm | 0.080126 | 0.080126 | 0.080126 | 0.0 | 2.36 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.03 Other | | 0.233 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 238 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597155 -2001.1259 -2001.1259 -48.397776 -1986.2326 1694.3165 146.72275 -2001.1259 0 1597200 -2001.126 -2001.126 -0.37030976 -0.24091736 2.0740148 -2.9440267 -2001.126 0 1597300 -2001.126 -2001.126 -0.25696043 -0.2342081 -0.12597244 -0.41070073 -2001.126 0 1597398 -2001.126 -2001.126 0.024914254 0.080840637 0.21198961 -0.21808749 -2001.126 0 Loop time of 0.776265 on 1 procs for 243 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 = -2001.12586522 -2001.12595571 -2001.12595571 Force two-norm initial, final = 1.88034 0.000278802 Force max component initial, final = 1.42802 0.000156795 Final line search alpha, max atom move = 1 0.000156795 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62707 | 0.62707 | 0.62707 | 0.0 | 80.78 Neigh | 0.034361 | 0.034361 | 0.034361 | 0.0 | 4.43 Comm | 0.027994 | 0.027994 | 0.027994 | 0.0 | 3.61 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.03 Other | | 0.08653 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597398 -2000.6211 -2000.6211 3254.6317 -2768.796 2579.8224 9952.8688 -2000.6211 0 1597400 -2000.6226 -2000.6226 558.94677 2409.4732 1120.1622 -1852.795 -2000.6226 0 1597500 -2000.6403 -2000.6403 -100.2685 -60.877575 -132.26458 -107.66335 -2000.6403 0 1597600 -2000.6404 -2000.6404 4.4239256 4.7567674 4.8865583 3.628451 -2000.6404 0 1597700 -2000.6404 -2000.6404 -2.1947597 -9.1255643 -3.5671255 6.1084108 -2000.6404 0 1597800 -2000.6404 -2000.6404 0.13186966 0.01614601 -0.0074275377 0.3868905 -2000.6404 0 1597900 -2000.6404 -2000.6404 -0.15404579 -0.1272846 -0.12913108 -0.20572168 -2000.6404 0 1598000 -2000.6404 -2000.6404 -0.0058069261 0.0021791161 0.00028296751 -0.019882862 -2000.6404 0 1598100 -2000.6404 -2000.6404 -8.3193716e-05 -8.7465828e-05 -0.0001821911 2.0075784e-05 -2000.6404 0 1598200 -2000.6404 -2000.6404 1.1120376e-06 -4.6719033e-07 4.8414303e-07 3.31916e-06 -2000.6404 0 1598296 -2000.6404 -2000.6404 6.2194422e-09 1.9055653e-08 -1.2167135e-08 1.1769809e-08 -2000.6404 0 Loop time of 2.85509 on 1 procs for 898 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 = -2000.62109363 -2000.64036179 -2000.64036179 Force two-norm initial, final = 8.05535 4.3726e-11 Force max component initial, final = 7.15568 1.37043e-11 Final line search alpha, max atom move = 1 1.37043e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.21 | 2.21 | 2.21 | 0.0 | 77.41 Neigh | 0.20537 | 0.20537 | 0.20537 | 0.0 | 7.19 Comm | 0.1217 | 0.1217 | 0.1217 | 0.0 | 4.26 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.03 Other | | 0.317 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 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 : 1598296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598296 -1999.7613 -1999.7613 5951.9261 -2891.8227 3125.7344 17621.867 -1999.7613 0 1598300 -1999.7861 -1999.7861 -20092.298 -27079.48 -28179.549 -5017.8658 -1999.7861 0 1598400 -1999.8176 -1999.8176 -117.2892 -154.63571 -103.39535 -93.836549 -1999.8176 0 1598500 -1999.8177 -1999.8177 47.418934 19.778105 62.517445 59.961251 -1999.8177 0 1598600 -1999.8177 -1999.8177 -9.001283 -7.1044697 -8.332013 -11.567366 -1999.8177 0 1598700 -1999.8177 -1999.8177 0.9887724 3.9728586 4.739153 -5.7456944 -1999.8177 0 1598800 -1999.8177 -1999.8177 0.15602661 0.30651684 0.24378295 -0.082219962 -1999.8177 0 1598900 -1999.8177 -1999.8177 0.088292985 0.18037256 0.18505412 -0.10054772 -1999.8177 0 1599000 -1999.8177 -1999.8177 -0.001812997 0.14533392 -0.058286822 -0.092486094 -1999.8177 0 1599100 -1999.8177 -1999.8177 0.00010535669 6.7274679e-05 5.7596883e-05 0.0001911985 -1999.8177 0 1599200 -1999.8177 -1999.8177 3.9878827e-06 7.7288779e-06 2.6710038e-06 1.5637664e-06 -1999.8177 0 1599255 -1999.8177 -1999.8177 -5.9972867e-08 -5.5319606e-08 -5.843157e-08 -6.6167426e-08 -1999.8177 0 Loop time of 3.13145 on 1 procs for 959 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 = -1999.76126128 -1999.81772671 -1999.81772671 Force two-norm initial, final = 13.7483 1.04596e-10 Force max component initial, final = 12.6714 4.75757e-11 Final line search alpha, max atom move = 1 4.75757e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3349 | 2.3349 | 2.3349 | 0.0 | 74.56 Neigh | 0.36416 | 0.36416 | 0.36416 | 0.0 | 11.63 Comm | 0.13703 | 0.13703 | 0.13703 | 0.0 | 4.38 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.03 Other | | 0.2942 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 152 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599255 -1998.7499 -1998.7499 7293.6711 -3183.4512 3373.6638 21690.801 -1998.7499 0 1599300 -1998.8287 -1998.8287 -3.8669555 -92.928341 255.40339 -174.07591 -1998.8287 0 1599400 -1998.8318 -1998.8318 -25.323684 39.597007 53.165908 -168.73397 -1998.8318 0 1599500 -1998.8318 -1998.8318 -20.705577 6.6087251 22.905146 -91.6306 -1998.8318 0 1599600 -1998.8319 -1998.8319 4.077766 -3.3934845 -5.812903 21.439685 -1998.8319 0 1599700 -1998.8319 -1998.8319 -2.8543133 -5.4901274 2.117176 -5.1899884 -1998.8319 0 1599800 -1998.8319 -1998.8319 0.051300822 -0.17504866 0.60916589 -0.28021476 -1998.8319 0 1599888 -1998.8319 -1998.8319 -0.012656166 -0.051560677 -0.037318925 0.050911105 -1998.8319 0 Loop time of 2.29076 on 1 procs for 633 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 = -1998.74986705 -1998.83185422 -1998.83185422 Force two-norm initial, final = 16.8216 0.00012818 Force max component initial, final = 15.6017 3.71052e-05 Final line search alpha, max atom move = 1 3.71052e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.651 | 1.651 | 1.651 | 0.0 | 72.07 Neigh | 0.42574 | 0.42574 | 0.42574 | 0.0 | 18.59 Comm | 0.060472 | 0.060472 | 0.060472 | 0.0 | 2.64 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.03 Other | | 0.1527 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 178 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599888 -1999.5213 -1999.5213 -4896.7082 -1010.0384 441.65807 -14121.744 -1999.5213 0 1599900 -1999.5539 -1999.5539 476.92524 293.43607 510.57295 626.76671 -1999.5539 0 1600000 -1999.5616 -1999.5616 37.354554 122.66513 38.653611 -49.255083 -1999.5616 0 1600100 -1999.5617 -1999.5617 19.250345 -20.361481 92.848575 -14.736059 -1999.5617 0 1600200 -1999.5617 -1999.5617 41.238597 64.916189 64.245279 -5.4456761 -1999.5617 0 1600300 -1999.5617 -1999.5617 -1.2387355 0.13620086 -1.3735276 -2.4788799 -1999.5617 0 1600400 -1999.5617 -1999.5617 -0.55990433 -0.50082428 -0.17755989 -1.0013288 -1999.5617 0 1600500 -1999.5617 -1999.5617 -0.044481351 0.17424968 0.047418621 -0.35511236 -1999.5617 0 1600600 -1999.5617 -1999.5617 0.0038290098 0.53108707 -0.24744382 -0.27215622 -1999.5617 0 1600700 -1999.5617 -1999.5617 -0.0021961641 -0.0032980058 -0.0010953289 -0.0021951577 -1999.5617 0 1600783 -1999.5617 -1999.5617 -0.0013945424 -0.0024375178 -0.00054468553 -0.0012014239 -1999.5617 0 Loop time of 3.0136 on 1 procs for 895 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 = -1999.52130476 -1999.56174775 -1999.56174775 Force two-norm initial, final = 10.7529 2.0201e-06 Force max component initial, final = 10.161 1.75341e-06 Final line search alpha, max atom move = 1 1.75341e-06 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3125 | 2.3125 | 2.3125 | 0.0 | 76.73 Neigh | 0.34662 | 0.34662 | 0.34662 | 0.0 | 11.50 Comm | 0.10652 | 0.10652 | 0.10652 | 0.0 | 3.53 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.03 Other | | 0.2468 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 180 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600783 -1998.5167 -1998.5167 7225.1708 -3410.1593 3772.9876 21312.684 -1998.5167 0 1600800 -1998.5865 -1998.5865 246.95634 -31.889638 -1.8509774 774.60965 -1998.5865 0 1600900 -1998.5949 -1998.5949 -370.36941 296.22032 -351.3563 -1055.9722 -1998.5949 0 1601000 -1998.5954 -1998.5954 -5.6135627 9.5008121 -18.03502 -8.3064805 -1998.5954 0 1601100 -1998.5954 -1998.5954 -7.3082391 -17.224126 -9.9691697 5.2685782 -1998.5954 0 1601200 -1998.5954 -1998.5954 -3.7765943 -7.395566 0.33385207 -4.2680692 -1998.5954 0 1601300 -1998.5954 -1998.5954 0.39000189 1.4327423 -0.36887932 0.10614265 -1998.5954 0 1601400 -1998.5954 -1998.5954 -0.2792353 -0.39268139 -0.14493288 -0.30009163 -1998.5954 0 1601500 -1998.5954 -1998.5954 0.0036749474 0.057051175 -0.05723931 0.011212978 -1998.5954 0 1601600 -1998.5954 -1998.5954 0.0018062911 0.0010399193 0.0029580013 0.0014209525 -1998.5954 0 1601700 -1998.5954 -1998.5954 3.4421964e-05 0.00016333857 -1.848141e-05 -4.1591269e-05 -1998.5954 0 1601800 -1998.5954 -1998.5954 6.0697117e-07 3.5567338e-07 1.5842689e-07 1.3068132e-06 -1998.5954 0 1601843 -1998.5954 -1998.5954 -5.5732064e-08 3.08387e-07 -4.2722469e-07 -4.835851e-08 -1998.5954 0 Loop time of 3.5101 on 1 procs for 1060 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 = -1998.51669412 -1998.59539122 -1998.59539122 Force two-norm initial, final = 16.6034 4.00742e-10 Force max component initial, final = 15.331 3.07403e-10 Final line search alpha, max atom move = 1 3.07403e-10 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5389 | 2.5389 | 2.5389 | 0.0 | 72.33 Neigh | 0.48639 | 0.48639 | 0.48639 | 0.0 | 13.86 Comm | 0.16551 | 0.16551 | 0.16551 | 0.0 | 4.72 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 0.03 Other | | 0.3179 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 206 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601843 -1997.5968 -1997.5968 7120.7424 -2990.6017 3345.7695 21007.059 -1997.5968 0 1601900 -1997.6686 -1997.6686 -98.654072 -268.6478 -241.94419 214.62978 -1997.6686 0 1602000 -1997.6705 -1997.6705 32.161107 56.857278 22.47513 17.150913 -1997.6705 0 1602100 -1997.6706 -1997.6706 -18.001049 122.59193 -42.254283 -134.34079 -1997.6706 0 1602200 -1997.6706 -1997.6706 -0.14833619 0.0036192109 -0.55338726 0.10475947 -1997.6706 0 1602300 -1997.6706 -1997.6706 0.12739238 0.17035835 0.1360783 0.075740476 -1997.6706 0 1602395 -1997.6706 -1997.6706 0.27533346 0.33798428 0.26409686 0.22391925 -1997.6706 0 Loop time of 1.48028 on 1 procs for 552 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.59679301 -1997.67061683 -1997.67061683 Force two-norm initial, final = 16.2535 0.000349504 Force max component initial, final = 15.1165 0.000243322 Final line search alpha, max atom move = 1 0.000243322 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98699 | 0.98699 | 0.98699 | 0.0 | 66.68 Neigh | 0.30595 | 0.30595 | 0.30595 | 0.0 | 20.67 Comm | 0.055591 | 0.055591 | 0.055591 | 0.0 | 3.76 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.04 Other | | 0.1311 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 189 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602395 -1996.7925 -1996.7925 6213.2776 -2686.5987 2835.8314 18490.6 -1996.7925 0 1602400 -1996.8301 -1996.8301 -10532.245 -11638.993 -6769.3408 -13188.402 -1996.8301 0 1602500 -1996.8505 -1996.8505 -204.43329 -559.29072 -16.188096 -37.821071 -1996.8505 0 1602600 -1996.8508 -1996.8508 28.437236 -80.156608 30.364011 135.10431 -1996.8508 0 1602700 -1996.8508 -1996.8508 -10.363383 -0.17201687 -13.793058 -17.125073 -1996.8508 0 1602800 -1996.8508 -1996.8508 -0.68150416 -0.62979292 0.38722609 -1.8019456 -1996.8508 0 1602900 -1996.8508 -1996.8508 -0.40641402 -0.89730795 -0.3918833 0.069949201 -1996.8508 0 1603000 -1996.8508 -1996.8508 0.038475902 0.067209855 0.045386462 0.0028313897 -1996.8508 0 1603100 -1996.8508 -1996.8508 0.00015203098 0.00051377612 -6.0000851e-05 2.3176606e-06 -1996.8508 0 1603166 -1996.8508 -1996.8508 1.4717823e-05 7.2839228e-05 5.1944626e-05 -8.0630386e-05 -1996.8508 0 Loop time of 2.36254 on 1 procs for 771 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.79252934 -1996.85076354 -1996.85076354 Force two-norm initial, final = 14.311 4.98372e-07 Force max component initial, final = 13.3104 9.94146e-08 Final line search alpha, max atom move = 1 9.94146e-08 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7047 | 1.7047 | 1.7047 | 0.0 | 72.16 Neigh | 0.37913 | 0.37913 | 0.37913 | 0.0 | 16.05 Comm | 0.095526 | 0.095526 | 0.095526 | 0.0 | 4.04 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.04 Other | | 0.1821 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 182 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603166 -1996.1291 -1996.1291 5227.176 -2063.7325 2289.2346 15456.026 -1996.1291 0 1603200 -1996.167 -1996.167 -226.40311 -647.85136 -19.873654 -11.48433 -1996.167 0 1603300 -1996.1698 -1996.1698 -18.223092 55.495036 19.258523 -129.42283 -1996.1698 0 1603400 -1996.1699 -1996.1699 -33.039135 -37.671458 -40.06022 -21.385728 -1996.1699 0 1603500 -1996.1699 -1996.1699 4.0211911 1.9986369 5.6034784 4.4614579 -1996.1699 0 1603600 -1996.1699 -1996.1699 -0.00540915 -0.044654711 0.064401917 -0.035974656 -1996.1699 0 1603700 -1996.1699 -1996.1699 -0.011211524 0.0057396735 -0.048086397 0.0087121528 -1996.1699 0 1603800 -1996.1699 -1996.1699 -0.00055122287 -0.0070393618 0.010871133 -0.0054854394 -1996.1699 0 1603900 -1996.1699 -1996.1699 0.00015651685 -0.0025497873 -0.0022859647 0.0053053025 -1996.1699 0 1603973 -1996.1699 -1996.1699 1.9747444e-06 4.5890637e-06 4.272278e-06 -2.9371086e-06 -1996.1699 0 Loop time of 1.70404 on 1 procs for 807 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 = -1996.12912295 -1996.16985695 -1996.16985695 Force two-norm initial, final = 11.9292 5.02365e-09 Force max component initial, final = 11.1295 3.30556e-09 Final line search alpha, max atom move = 1 3.30556e-09 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2365 | 1.2365 | 1.2365 | 0.0 | 72.56 Neigh | 0.24007 | 0.24007 | 0.24007 | 0.0 | 14.09 Comm | 0.074378 | 0.074378 | 0.074378 | 0.0 | 4.36 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.05 Other | | 0.152 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 168 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 : 1603973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603973 -1995.6189 -1995.6189 3973.6964 -1695.1885 1698.7147 11917.563 -1995.6189 0 1604000 -1995.6416 -1995.6416 -1089.2615 81.972209 -1387.8526 -1961.9041 -1995.6416 0 1604100 -1995.6433 -1995.6433 -35.221119 -55.667536 -61.895843 11.90002 -1995.6433 0 1604200 -1995.6433 -1995.6433 -37.781396 -87.148923 -2.5230228 -23.672241 -1995.6433 0 1604300 -1995.6433 -1995.6433 -1.1180849 1.1706691 -5.9547312 1.4298074 -1995.6433 0 1604400 -1995.6433 -1995.6433 0.6838176 0.77539785 0.83441993 0.44163502 -1995.6433 0 1604500 -1995.6433 -1995.6433 0.12209483 0.012333138 0.16511474 0.18883659 -1995.6433 0 1604600 -1995.6433 -1995.6433 0.0039926291 -0.044102888 0.01128572 0.044795055 -1995.6433 0 1604674 -1995.6433 -1995.6433 0.0017223814 -0.025707995 0.0089560364 0.021919102 -1995.6433 0 Loop time of 2.69425 on 1 procs for 701 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 = -1995.61887488 -1995.64333317 -1995.64333317 Force two-norm initial, final = 9.1986 2.6015e-05 Force max component initial, final = 8.58395 1.85215e-05 Final line search alpha, max atom move = 1 1.85215e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.972 | 1.972 | 1.972 | 0.0 | 73.19 Neigh | 0.39518 | 0.39518 | 0.39518 | 0.0 | 14.67 Comm | 0.11708 | 0.11708 | 0.11708 | 0.0 | 4.35 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.03 Other | | 0.209 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 160 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604674 -1995.2665 -1995.2665 2738.8568 -1261.175 1180.4031 8297.3424 -1995.2665 0 1604700 -1995.2774 -1995.2774 -476.71183 432.37264 -1407.0504 -455.45771 -1995.2774 0 1604800 -1995.2784 -1995.2784 23.345909 -30.668316 52.395838 48.310206 -1995.2784 0 1604900 -1995.2784 -1995.2784 -9.4557163 25.552742 -27.438674 -26.481217 -1995.2784 0 1605000 -1995.2784 -1995.2784 -8.3422536 -8.8580357 -10.228306 -5.9404187 -1995.2784 0 1605100 -1995.2784 -1995.2784 0.0021296406 -0.33244272 -0.10483367 0.44366531 -1995.2784 0 1605200 -1995.2784 -1995.2784 0.09374048 0.17331766 0.1452115 -0.037307717 -1995.2784 0 1605300 -1995.2784 -1995.2784 0.30973759 0.42354691 -0.0097565965 0.51542245 -1995.2784 0 1605400 -1995.2784 -1995.2784 0.42549851 0.47447506 0.2408318 0.56118868 -1995.2784 0 1605500 -1995.2784 -1995.2784 0.0015081594 0.002034169 0.001699433 0.00079087628 -1995.2784 0 1605600 -1995.2784 -1995.2784 0.0014293431 -0.00041605501 0.0078252406 -0.0031211561 -1995.2784 0 1605668 -1995.2784 -1995.2784 0.00033202574 -0.00013855506 0.0014968805 -0.0003622482 -1995.2784 0 Loop time of 3.00175 on 1 procs for 994 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.26649733 -1995.27835932 -1995.27835932 Force two-norm initial, final = 6.40573 1.12249e-06 Force max component initial, final = 5.97768 1.07855e-06 Final line search alpha, max atom move = 1 1.07855e-06 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2717 | 2.2717 | 2.2717 | 0.0 | 75.68 Neigh | 0.29211 | 0.29211 | 0.29211 | 0.0 | 9.73 Comm | 0.11826 | 0.11826 | 0.11826 | 0.0 | 3.94 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.04 Other | | 0.3183 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605668 -1995.074 -1995.074 1521.0611 -523.76106 608.69853 4478.2458 -1995.074 0 1605700 -1995.0774 -1995.0774 -18.469188 -133.84663 18.34709 60.091971 -1995.0774 0 1605800 -1995.0776 -1995.0776 31.570358 12.306783 69.338069 13.066222 -1995.0776 0 1605900 -1995.0776 -1995.0776 -8.6969873 -3.3236327 -6.7631564 -16.004173 -1995.0776 0 1606000 -1995.0776 -1995.0776 0.78939682 0.88278642 0.81644378 0.66896027 -1995.0776 0 1606100 -1995.0776 -1995.0776 -0.0032442268 -0.031234985 0.018241772 0.0032605322 -1995.0776 0 1606200 -1995.0776 -1995.0776 -0.0036617794 -0.00054886633 0.0043467755 -0.014783247 -1995.0776 0 1606300 -1995.0776 -1995.0776 -5.5755894e-05 1.0906761e-05 -9.3489169e-05 -8.4685275e-05 -1995.0776 0 1606400 -1995.0776 -1995.0776 -1.1328443e-05 6.822485e-06 -3.5059474e-05 -5.7483389e-06 -1995.0776 0 1606435 -1995.0776 -1995.0776 1.1540486e-06 1.2160715e-06 1.0217716e-06 1.2243028e-06 -1995.0776 0 Loop time of 1.51621 on 1 procs for 767 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 = -1995.07400703 -1995.07760906 -1995.07760906 Force two-norm initial, final = 3.44543 1.5187e-09 Force max component initial, final = 3.22677 8.82162e-10 Final line search alpha, max atom move = 1 8.82162e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1661 | 1.1661 | 1.1661 | 0.0 | 76.91 Neigh | 0.14356 | 0.14356 | 0.14356 | 0.0 | 9.47 Comm | 0.064719 | 0.064719 | 0.064719 | 0.0 | 4.27 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.05 Other | | 0.1408 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606435 -1995.0408 -1995.0408 255.96007 -181.8462 112.16532 837.5611 -1995.0408 0 1606500 -1995.0409 -1995.0409 14.872811 -2.3698164 21.076194 25.912053 -1995.0409 0 1606600 -1995.0409 -1995.0409 4.0481067 1.8885395 8.2071203 2.0486604 -1995.0409 0 1606700 -1995.0409 -1995.0409 0.76133579 1.1677713 1.0256267 0.090609405 -1995.0409 0 1606800 -1995.0409 -1995.0409 0.26597197 0.073426103 1.0362191 -0.31172931 -1995.0409 0 1606900 -1995.0409 -1995.0409 0.00034500823 0.0011184799 -0.00058652045 0.00050306528 -1995.0409 0 1607000 -1995.0409 -1995.0409 5.3537354e-05 0.00041360305 3.948024e-05 -0.00029247123 -1995.0409 0 1607100 -1995.0409 -1995.0409 -2.9925647e-06 -1.0237598e-06 -5.1134345e-06 -2.8404998e-06 -1995.0409 0 1607200 -1995.0409 -1995.0409 -1.2659231e-07 3.3372271e-08 -1.4838609e-07 -2.6476312e-07 -1995.0409 0 1607235 -1995.0409 -1995.0409 -3.9979518e-08 6.5007145e-09 -7.788412e-08 -4.855515e-08 -1995.0409 0 Loop time of 1.41765 on 1 procs for 800 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 = -1995.04079956 -1995.0409273 -1995.0409273 Force two-norm initial, final = 0.653558 7.37034e-11 Force max component initial, final = 0.603551 5.61244e-11 Final line search alpha, max atom move = 1 5.61244e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1514 | 1.1514 | 1.1514 | 0.0 | 81.22 Neigh | 0.056914 | 0.056914 | 0.056914 | 0.0 | 4.01 Comm | 0.046746 | 0.046746 | 0.046746 | 0.0 | 3.30 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.06 Other | | 0.1615 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 1607235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607235 -1995.1671 -1995.1671 -958.06508 368.06651 -397.88657 -2844.3752 -1995.1671 0 1607300 -1995.1685 -1995.1685 123.21526 166.58638 305.40828 -102.34889 -1995.1685 0 1607400 -1995.1685 -1995.1685 5.671224 31.915815 13.804412 -28.706555 -1995.1685 0 1607500 -1995.1685 -1995.1685 2.3784939 1.6158963 4.8085927 0.71099269 -1995.1685 0 1607600 -1995.1685 -1995.1685 0.28958385 -2.0623327 2.1209915 0.81009277 -1995.1685 0 1607617 -1995.1685 -1995.1685 -0.29891169 -0.75446166 0.024841278 -0.1671147 -1995.1685 0 Loop time of 0.860421 on 1 procs for 382 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 = -1995.16709814 -1995.16850159 -1995.16850159 Force two-norm initial, final = 2.18277 0.000669461 Force max component initial, final = 2.0497 0.000543643 Final line search alpha, max atom move = 1 0.000543643 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59026 | 0.59026 | 0.59026 | 0.0 | 68.60 Neigh | 0.13856 | 0.13856 | 0.13856 | 0.0 | 16.10 Comm | 0.058249 | 0.058249 | 0.058249 | 0.0 | 6.77 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.04 Other | | 0.07291 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607617 -1995.4525 -1995.4525 -1999.5737 1036.4965 -850.13539 -6185.0823 -1995.4525 0 1607700 -1995.4595 -1995.4595 58.442089 128.21659 202.95806 -155.84839 -1995.4595 0 1607800 -1995.4596 -1995.4596 4.4689827 1.2422201 4.2759712 7.888757 -1995.4596 0 1607900 -1995.4596 -1995.4596 -3.6240628 -3.5737358 -1.0876482 -6.2108043 -1995.4596 0 1608000 -1995.4596 -1995.4596 1.4007475 2.1741385 0.69224643 1.3358576 -1995.4596 0 1608100 -1995.4596 -1995.4596 -0.057893476 0.30621257 -0.0011848378 -0.47870816 -1995.4596 0 1608149 -1995.4596 -1995.4596 0.023655096 0.15072292 0.0010866586 -0.080844295 -1995.4596 0 Loop time of 1.02012 on 1 procs for 532 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.45251469 -1995.45964476 -1995.45964476 Force two-norm initial, final = 4.78481 0.00017397 Force max component initial, final = 4.45682 0.000108592 Final line search alpha, max atom move = 1 0.000108592 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73532 | 0.73532 | 0.73532 | 0.0 | 72.08 Neigh | 0.15094 | 0.15094 | 0.15094 | 0.0 | 14.80 Comm | 0.044284 | 0.044284 | 0.044284 | 0.0 | 4.34 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.05 Other | | 0.0889 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 146 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 : 1608149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608149 -1995.8959 -1995.8959 -3170.4765 1328.8315 -1321.169 -9519.0921 -1995.8959 0 1608200 -1995.9124 -1995.9124 250.70442 420.01682 9.3393369 322.75711 -1995.9124 0 1608300 -1995.913 -1995.913 -31.845144 -49.246469 -17.030616 -29.258349 -1995.913 0 1608400 -1995.9131 -1995.9131 5.8015324 -2.5239325 -9.9678082 29.896338 -1995.9131 0 1608500 -1995.9131 -1995.9131 -0.76994196 -0.60387911 -0.79403167 -0.91191511 -1995.9131 0 1608600 -1995.9131 -1995.9131 -1.8397053 -1.3669842 -2.5918943 -1.5602374 -1995.9131 0 1608616 -1995.9131 -1995.9131 -0.055580305 -0.28274281 -0.035855799 0.15185769 -1995.9131 0 Loop time of 1.00441 on 1 procs for 467 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 = -1995.89588969 -1995.91306201 -1995.91306201 Force two-norm initial, final = 7.33731 0.000361356 Force max component initial, final = 6.85842 0.00020367 Final line search alpha, max atom move = 1 0.00020367 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71518 | 0.71518 | 0.71518 | 0.0 | 71.20 Neigh | 0.17143 | 0.17143 | 0.17143 | 0.0 | 17.07 Comm | 0.041446 | 0.041446 | 0.041446 | 0.0 | 4.13 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.05 Other | | 0.07569 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 160 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608616 -1996.4946 -1996.4946 -4181.9568 1708.2275 -1737.379 -12516.719 -1996.4946 0 1608700 -1996.5248 -1996.5248 152.01693 209.67508 344.52344 -98.147719 -1996.5248 0 1608800 -1996.5251 -1996.5251 -2.8443784 10.488531 3.1418984 -22.163565 -1996.5251 0 1608900 -1996.5251 -1996.5251 7.9774141 -0.60155094 -15.520035 40.053829 -1996.5251 0 1609000 -1996.5251 -1996.5251 0.54654148 3.8200017 -0.70713566 -1.4732416 -1996.5251 0 1609100 -1996.5251 -1996.5251 0.34232305 0.45736615 0.47777339 0.091829605 -1996.5251 0 1609200 -1996.5251 -1996.5251 -0.44182722 -0.27255889 -0.56866116 -0.48426162 -1996.5251 0 1609300 -1996.5251 -1996.5251 -0.22287521 -0.32864188 -0.18989288 -0.15009086 -1996.5251 0 1609400 -1996.5251 -1996.5251 -0.032818728 -0.041519087 -0.023327508 -0.033609589 -1996.5251 0 1609500 -1996.5251 -1996.5251 0.0012058215 0.001029361 0.0013605644 0.0012275391 -1996.5251 0 1609600 -1996.5251 -1996.5251 -8.293051e-06 -7.6333968e-06 -7.8097027e-06 -9.4360534e-06 -1996.5251 0 1609700 -1996.5251 -1996.5251 2.2996626e-07 2.132793e-07 -2.9590411e-07 7.7252359e-07 -1996.5251 0 1609772 -1996.5251 -1996.5251 -5.7611655e-08 -8.9852245e-08 -1.0374679e-07 2.0764066e-08 -1996.5251 0 Loop time of 2.34256 on 1 procs for 1156 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 = -1996.49455144 -1996.52511625 -1996.52511625 Force two-norm initial, final = 9.65182 1.33459e-10 Force max component initial, final = 9.01649 7.4718e-11 Final line search alpha, max atom move = 1 7.4718e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7462 | 1.7462 | 1.7462 | 0.0 | 74.54 Neigh | 0.20492 | 0.20492 | 0.20492 | 0.0 | 8.75 Comm | 0.14915 | 0.14915 | 0.14915 | 0.0 | 6.37 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.05 Other | | 0.2408 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 156 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609772 -1997.239 -1997.239 -5100.3729 2127.0498 -2179.1313 -15249.037 -1997.239 0 1609800 -1997.2812 -1997.2812 -10.116725 1108.9045 326.3285 -1465.5832 -1997.2812 0 1609900 -1997.285 -1997.285 -306.96971 -189.52926 -192.68533 -538.69455 -1997.285 0 1610000 -1997.2851 -1997.2851 -17.459764 -29.958197 -17.708614 -4.7124817 -1997.2851 0 1610100 -1997.2851 -1997.2851 -3.3259774 -7.4541195 -16.942758 14.418945 -1997.2851 0 1610200 -1997.2851 -1997.2851 0.76450606 1.578669 -2.0017306 2.7165798 -1997.2851 0 1610300 -1997.2851 -1997.2851 -0.095064201 -0.03607835 -0.40415698 0.15504273 -1997.2851 0 1610400 -1997.2851 -1997.2851 0.17937667 0.014814262 0.092131887 0.43118388 -1997.2851 0 1610500 -1997.2851 -1997.2851 -0.0019689316 -0.0012376662 -0.00023926732 -0.0044298614 -1997.2851 0 1610600 -1997.2851 -1997.2851 -2.9035059e-07 -3.3526602e-07 -1.9939438e-06 1.458158e-06 -1997.2851 0 1610699 -1997.2851 -1997.2851 -5.5176882e-08 -1.0917356e-07 -5.1159142e-08 -5.1979472e-09 -1997.2851 0 Loop time of 2.53401 on 1 procs for 927 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 = -1997.23900618 -1997.28512063 -1997.28512063 Force two-norm initial, final = 11.7697 1.4739e-10 Force max component initial, final = 10.982 7.85959e-11 Final line search alpha, max atom move = 1 7.85959e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9662 | 1.9662 | 1.9662 | 0.0 | 77.59 Neigh | 0.19061 | 0.19061 | 0.19061 | 0.0 | 7.52 Comm | 0.085449 | 0.085449 | 0.085449 | 0.0 | 3.37 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.04 Other | | 0.2906 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 180 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610699 -1998.1074 -1998.1074 -5824.141 2546.6954 -2661.8952 -17357.223 -1998.1074 0 1610700 -1998.1104 -1998.1104 3008.9998 4929.613 3121.587 975.7993 -1998.1104 0 1610800 -1998.1681 -1998.1681 -352.44131 -419.99871 -226.77398 -410.55123 -1998.1681 0 1610900 -1998.1683 -1998.1683 -0.23501422 55.062592 -53.635673 -2.1319614 -1998.1683 0 1611000 -1998.1684 -1998.1684 2.6703755 6.5827328 -10.672605 12.100999 -1998.1684 0 1611100 -1998.1684 -1998.1684 -16.028625 -20.836929 -7.9178598 -19.331086 -1998.1684 0 1611200 -1998.1684 -1998.1684 0.51283314 1.0286762 -1.2311858 1.741009 -1998.1684 0 1611300 -1998.1684 -1998.1684 0.023815859 0.14447418 0.0067932889 -0.079819891 -1998.1684 0 1611400 -1998.1684 -1998.1684 0.014149275 0.046376238 -0.051593037 0.047664625 -1998.1684 0 1611500 -1998.1684 -1998.1684 4.3944957e-05 0.00027076214 0.00027969231 -0.00041861958 -1998.1684 0 1611600 -1998.1684 -1998.1684 -1.0234222e-06 -9.5069878e-07 -2.1179922e-06 -1.5754367e-09 -1998.1684 0 1611633 -1998.1684 -1998.1684 -7.271336e-08 -9.5687545e-08 -7.1079763e-08 -5.1372774e-08 -1998.1684 0 Loop time of 2.07487 on 1 procs for 934 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 = -1998.10739123 -1998.16835887 -1998.16835887 Force two-norm initial, final = 13.4321 1.98327e-10 Force max component initial, final = 12.4965 6.88619e-11 Final line search alpha, max atom move = 1 6.88619e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5015 | 1.5015 | 1.5015 | 0.0 | 72.36 Neigh | 0.2729 | 0.2729 | 0.2729 | 0.0 | 13.15 Comm | 0.066671 | 0.066671 | 0.066671 | 0.0 | 3.21 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.05 Other | | 0.2327 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 224 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611633 -1999.057 -1999.057 -6404.4023 2691.018 -3112.0624 -18792.162 -1999.057 0 1611700 -1999.1266 -1999.1266 -644.96827 68.760769 -421.41796 -1582.2476 -1999.1266 0 1611800 -1999.1281 -1999.1281 -12.066613 -42.217555 8.9730243 -2.9553079 -1999.1281 0 1611900 -1999.1282 -1999.1282 3.2036177 -0.31722684 27.088303 -17.160223 -1999.1282 0 1612000 -1999.1282 -1999.1282 10.595415 8.012989 14.312115 9.4611404 -1999.1282 0 1612067 -1999.1282 -1999.1282 0.87529459 0.67868991 -0.32431069 2.2715045 -1999.1282 0 Loop time of 0.902137 on 1 procs for 434 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 = -1999.05704484 -1999.12818528 -1999.12818528 Force two-norm initial, final = 14.5471 0.00176107 Force max component initial, final = 13.5251 0.00163493 Final line search alpha, max atom move = 1 0.00163493 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57277 | 0.57277 | 0.57277 | 0.0 | 63.49 Neigh | 0.22441 | 0.22441 | 0.22441 | 0.0 | 24.88 Comm | 0.036724 | 0.036724 | 0.036724 | 0.0 | 4.07 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.05 Other | | 0.06767 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 188 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612067 -2000.0087 -2000.0087 -6114.7172 3023.7322 -3336.1801 -18031.704 -2000.0087 0 1612100 -2000.0722 -2000.0722 -37.74075 519.66984 1424.9122 -2057.8043 -2000.0722 0 1612200 -2000.0766 -2000.0766 -148.40889 -242.83537 -79.703864 -122.68744 -2000.0766 0 1612300 -2000.0769 -2000.0769 -19.492704 20.047509 -40.328084 -38.197538 -2000.0769 0 1612400 -2000.0769 -2000.0769 1.1413245 0.29152923 0.89176233 2.240682 -2000.0769 0 1612500 -2000.0769 -2000.0769 -0.26073452 0.17313396 -0.498344 -0.45699352 -2000.0769 0 1612600 -2000.0769 -2000.0769 -0.0021239013 0.0034751149 0.0066711244 -0.016517943 -2000.0769 0 1612700 -2000.0769 -2000.0769 -0.00019173997 -0.00043440685 4.837512e-05 -0.00018918818 -2000.0769 0 1612800 -2000.0769 -2000.0769 -9.8204452e-06 -1.3217117e-05 8.0303502e-06 -2.4274569e-05 -2000.0769 0 1612889 -2000.0769 -2000.0769 -1.3713824e-07 1.4939992e-08 -2.5493833e-07 -1.7141637e-07 -2000.0769 0 Loop time of 2.21132 on 1 procs for 822 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 = -2000.00871295 -2000.07685749 -2000.07685749 Force two-norm initial, final = 14.0754 2.77153e-10 Force max component initial, final = 12.9731 1.83372e-10 Final line search alpha, max atom move = 1 1.83372e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6138 | 1.6138 | 1.6138 | 0.0 | 72.98 Neigh | 0.27948 | 0.27948 | 0.27948 | 0.0 | 12.64 Comm | 0.074013 | 0.074013 | 0.074013 | 0.0 | 3.35 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.04 Other | | 0.2428 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 166 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612889 -2000.831 -2000.831 -5283.9008 3046.3757 -3418.0611 -15480.017 -2000.831 0 1612900 -2000.8715 -2000.8715 109.99168 -1367.0084 -864.50477 2561.4882 -2000.8715 0 1613000 -2000.8804 -2000.8804 6.2571411 669.56097 -787.1351 136.34555 -2000.8804 0 1613100 -2000.8806 -2000.8806 -3.8165711 -12.995719 -18.474131 20.020137 -2000.8806 0 1613200 -2000.8806 -2000.8806 0.61827558 3.4996127 0.25727886 -1.9020648 -2000.8806 0 1613300 -2000.8806 -2000.8806 1.8836461 1.3423677 3.5704622 0.73810849 -2000.8806 0 1613400 -2000.8806 -2000.8806 -0.049086619 0.2897151 -0.57478516 0.1378102 -2000.8806 0 1613500 -2000.8806 -2000.8806 1.3981475 1.7801384 1.3736827 1.0406214 -2000.8806 0 1613600 -2000.8806 -2000.8806 0.0067306482 -0.031324596 0.031484795 0.020031745 -2000.8806 0 1613666 -2000.8806 -2000.8806 -0.056626239 -0.06194272 -0.049581259 -0.058354737 -2000.8806 0 Loop time of 1.65895 on 1 procs for 777 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 = -2000.83102686 -2000.88058042 -2000.88058042 Force two-norm initial, final = 12.2041 7.44365e-05 Force max component initial, final = 11.1335 4.45297e-05 Final line search alpha, max atom move = 1 4.45297e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1992 | 1.1992 | 1.1992 | 0.0 | 72.29 Neigh | 0.22234 | 0.22234 | 0.22234 | 0.0 | 13.40 Comm | 0.056167 | 0.056167 | 0.056167 | 0.0 | 3.39 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.05 Other | | 0.1802 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 170 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613666 -2001.3494 -2001.3494 -3161.2573 3094.5855 -3137.7815 -9440.5759 -2001.3494 0 1613700 -2001.3667 -2001.3667 216.88565 184.32478 480.79592 -14.463767 -2001.3667 0 1613800 -2001.3681 -2001.3681 -4.3940003 -86.491243 82.784295 -9.4750522 -2001.3681 0 1613900 -2001.3682 -2001.3682 19.634577 13.445931 24.108202 21.349599 -2001.3682 0 1614000 -2001.3682 -2001.3682 3.4912126 8.2161433 -2.3056118 4.5631064 -2001.3682 0 1614100 -2001.3682 -2001.3682 0.44685118 -1.766394 -0.62177549 3.728723 -2001.3682 0 1614200 -2001.3682 -2001.3682 -0.25193803 -0.2490448 -0.39173317 -0.11503612 -2001.3682 0 1614300 -2001.3682 -2001.3682 0.01610224 0.084772661 0.16787173 -0.20433768 -2001.3682 0 1614400 -2001.3682 -2001.3682 -0.045906899 0.094305738 -0.3061044 0.074077964 -2001.3682 0 1614473 -2001.3682 -2001.3682 0.024672371 0.029289248 0.017733203 0.026994663 -2001.3682 0 Loop time of 2.36101 on 1 procs for 807 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.34936978 -2001.36816046 -2001.36816046 Force two-norm initial, final = 7.84955 3.96539e-05 Force max component initial, final = 6.78788 2.10525e-05 Final line search alpha, max atom move = 1 2.10525e-05 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8001 | 1.8001 | 1.8001 | 0.0 | 76.24 Neigh | 0.28852 | 0.28852 | 0.28852 | 0.0 | 12.22 Comm | 0.055215 | 0.055215 | 0.055215 | 0.0 | 2.34 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.04 Other | | 0.2161 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 144 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614473 -2001.3847 -2001.3847 -103.46225 2790.9188 -2573.2387 -528.06688 -2001.3847 0 1614500 -2001.385 -2001.385 -7.7881359 -36.250624 29.426787 -16.540571 -2001.385 0 1614600 -2001.385 -2001.385 0.23278539 -0.98747352 0.61446218 1.0713675 -2001.385 0 1614700 -2001.385 -2001.385 0.7325279 1.0312725 0.88118746 0.28512372 -2001.385 0 1614800 -2001.385 -2001.385 -0.15768974 -0.19886746 -0.11707701 -0.15712474 -2001.385 0 1614900 -2001.385 -2001.385 -0.004940895 -0.0074745877 0.0051455441 -0.012493642 -2001.385 0 1615000 -2001.385 -2001.385 -4.9989447e-07 4.7082218e-07 -1.0090702e-06 -9.6143541e-07 -2001.385 0 1615100 -2001.385 -2001.385 -4.3013817e-08 2.0673494e-07 -6.408705e-07 3.0509412e-07 -2001.385 0 1615200 -2001.385 -2001.385 1.7458192e-08 -1.2171293e-09 4.4469005e-08 9.122701e-09 -2001.385 0 1615211 -2001.385 -2001.385 5.7344076e-08 2.2503285e-07 -2.8867915e-09 -5.0113831e-08 -2001.385 0 Loop time of 1.44335 on 1 procs for 738 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 = -2001.3847476 -2001.38498859 -2001.38498859 Force two-norm initial, final = 2.75833 1.69223e-10 Force max component initial, final = 2.00638 1.61758e-10 Final line search alpha, max atom move = 1 1.61758e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1568 | 1.1568 | 1.1568 | 0.0 | 80.15 Neigh | 0.056998 | 0.056998 | 0.056998 | 0.0 | 3.95 Comm | 0.061208 | 0.061208 | 0.061208 | 0.0 | 4.24 Output | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.03 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.05 Other | | 0.1671 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 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 : 1615211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615211 -2000.8587 -2000.8587 3655.9199 2291.4289 -1618.0931 10294.424 -2000.8587 0 1615300 -2000.8783 -2000.8783 140.51394 -178.83629 223.94686 376.43126 -2000.8783 0 1615400 -2000.8785 -2000.8785 47.704891 215.85038 12.54432 -85.280023 -2000.8785 0 1615500 -2000.8785 -2000.8785 -2.4896194 -3.7329688 3.9005321 -7.6364216 -2000.8785 0 1615600 -2000.8785 -2000.8785 -11.740594 3.4614783 -1.9574865 -36.725774 -2000.8785 0 1615700 -2000.8785 -2000.8785 0.27628842 0.50940616 0.41494461 -0.095485499 -2000.8785 0 1615800 -2000.8785 -2000.8785 -0.0065198296 -0.0383106 0.01686971 0.0018814008 -2000.8785 0 1615827 -2000.8785 -2000.8785 0.0023380164 0.0096282914 -0.0080112653 0.0053970231 -2000.8785 0 Loop time of 1.74037 on 1 procs for 616 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 = -2000.85870044 -2000.87852675 -2000.87852675 Force two-norm initial, final = 8.08219 1.16678e-05 Force max component initial, final = 7.40056 6.92282e-06 Final line search alpha, max atom move = 1 6.92282e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3517 | 1.3517 | 1.3517 | 0.0 | 77.67 Neigh | 0.18176 | 0.18176 | 0.18176 | 0.0 | 10.44 Comm | 0.058092 | 0.058092 | 0.058092 | 0.0 | 3.34 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.04 Other | | 0.148 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 154 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 : 1615827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615827 -1999.8608 -1999.8608 7007.8856 1413.8082 -516.73187 20126.58 -1999.8608 0 1615900 -1999.9318 -1999.9318 -527.30441 -152.82926 -1060.6771 -368.40685 -1999.9318 0 1616000 -1999.9332 -1999.9332 -118.81057 -23.328531 -194.48566 -138.61752 -1999.9332 0 1616100 -1999.9332 -1999.9332 -37.661582 16.032572 -42.256428 -86.760891 -1999.9332 0 1616200 -1999.9332 -1999.9332 12.904955 -16.438976 41.835957 13.317885 -1999.9332 0 1616300 -1999.9332 -1999.9332 -0.054941916 -0.44929885 0.38747748 -0.10300438 -1999.9332 0 1616400 -1999.9332 -1999.9332 -0.099291675 -0.20026792 0.45768952 -0.55529662 -1999.9332 0 1616479 -1999.9332 -1999.9332 -0.00091127774 0.16732464 0.39139598 -0.56145445 -1999.9332 0 Loop time of 2.096 on 1 procs for 652 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 = -1999.86077871 -1999.93321661 -1999.93321661 Force two-norm initial, final = 15.3473 0.000522968 Force max component initial, final = 14.4713 0.000403665 Final line search alpha, max atom move = 1 0.000403665 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.537 | 1.537 | 1.537 | 0.0 | 73.33 Neigh | 0.26939 | 0.26939 | 0.26939 | 0.0 | 12.85 Comm | 0.090027 | 0.090027 | 0.090027 | 0.0 | 4.30 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.03 Other | | 0.1987 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 160 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616479 -1998.5964 -1998.5964 9239.376 269.62682 320.4652 27128.036 -1998.5964 0 1616500 -1998.7066 -1998.7066 -543.06954 -249.15302 14.465871 -1394.5215 -1998.7066 0 1616600 -1998.7207 -1998.7207 292.47067 432.6219 229.82003 214.97007 -1998.7207 0 1616700 -1998.7211 -1998.7211 -21.968387 -38.149088 1.1823559 -28.938428 -1998.7211 0 1616800 -1998.7211 -1998.7211 3.4428316 1.6598073 6.1024088 2.5662788 -1998.7211 0 1616900 -1998.7211 -1998.7211 1.9442949 0.79257004 4.1020464 0.93826824 -1998.7211 0 1617000 -1998.7211 -1998.7211 -1.155721 -1.6968796 -1.9719936 0.2017101 -1998.7211 0 1617100 -1998.7211 -1998.7211 0.25790616 0.049349641 0.16410483 0.56026401 -1998.7211 0 1617103 -1998.7211 -1998.7211 -0.19416669 -0.28618365 -0.34666755 0.050351145 -1998.7211 0 Loop time of 2.20788 on 1 procs for 624 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.59635519 -1998.7211361 -1998.7211361 Force two-norm initial, final = 20.6123 0.000355225 Force max component initial, final = 19.5119 0.000249442 Final line search alpha, max atom move = 1 0.000249442 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5154 | 1.5154 | 1.5154 | 0.0 | 68.64 Neigh | 0.39507 | 0.39507 | 0.39507 | 0.0 | 17.89 Comm | 0.07531 | 0.07531 | 0.07531 | 0.0 | 3.41 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.03 Other | | 0.2213 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 212 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617103 -1997.2639 -1997.2639 10093.055 -655.00178 795.29135 30138.876 -1997.2639 0 1617200 -1997.4133 -1997.4133 -1127.4584 -1171.7536 -2044.4783 -166.1435 -1997.4133 0 1617300 -1997.4137 -1997.4137 3.5838217 7.5369498 9.4599153 -6.2454 -1997.4137 0 1617400 -1997.4137 -1997.4137 -42.834781 -41.809848 -40.136448 -46.558047 -1997.4137 0 1617500 -1997.4137 -1997.4137 43.506765 55.747235 6.2740777 68.498981 -1997.4137 0 1617600 -1997.4137 -1997.4137 0.97027672 0.41484246 1.5407485 0.95523924 -1997.4137 0 1617700 -1997.4137 -1997.4137 0.39205178 -0.50731389 2.0363952 -0.35292602 -1997.4137 0 1617800 -1997.4137 -1997.4137 -0.020426551 -0.036337531 -0.10763131 0.082689193 -1997.4137 0 1617891 -1997.4137 -1997.4137 1.1574794e-05 -0.00011043099 0.00024227404 -9.7118668e-05 -1997.4137 0 Loop time of 2.34248 on 1 procs for 788 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 = -1997.26393985 -1997.41370451 -1997.41370451 Force two-norm initial, final = 22.9015 2.05921e-07 Force max component initial, final = 21.6871 1.74409e-07 Final line search alpha, max atom move = 1 1.74409e-07 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.661 | 1.661 | 1.661 | 0.0 | 70.91 Neigh | 0.38532 | 0.38532 | 0.38532 | 0.0 | 16.45 Comm | 0.1145 | 0.1145 | 0.1145 | 0.0 | 4.89 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.03 Other | | 0.1807 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 233 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617891 -1995.9862 -1995.9862 10040.683 -1207.7666 1021.6421 30308.172 -1995.9862 0 1617900 -1996.1031 -1996.1031 -6284.0504 1221.6928 -17724.557 -2349.2872 -1996.1031 0 1618000 -1996.1342 -1996.1342 85.785926 -526.49501 -137.1205 920.97328 -1996.1342 0 1618100 -1996.1343 -1996.1343 -24.4512 -73.17634 -11.685681 11.50842 -1996.1343 0 1618200 -1996.1343 -1996.1343 2.6369654 48.311352 -36.217759 -4.1826965 -1996.1343 0 1618300 -1996.1343 -1996.1343 2.5581709 -0.26554365 1.3924995 6.5475569 -1996.1343 0 1618400 -1996.1343 -1996.1343 0.82632266 -1.884348 2.2925429 2.0707731 -1996.1343 0 1618500 -1996.1343 -1996.1343 0.043892757 1.1726872 -0.69204986 -0.34895906 -1996.1343 0 1618600 -1996.1343 -1996.1343 0.046715674 0.060360532 -0.02657417 0.10636066 -1996.1343 0 1618628 -1996.1343 -1996.1343 -0.17047611 -0.1210583 -0.2629832 -0.12738682 -1996.1343 0 Loop time of 2.10968 on 1 procs for 737 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.98615737 -1996.13433128 -1996.13433128 Force two-norm initial, final = 23.023 0.000297171 Force max component initial, final = 21.8196 0.000189412 Final line search alpha, max atom move = 1 0.000189412 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4715 | 1.4715 | 1.4715 | 0.0 | 69.75 Neigh | 0.29042 | 0.29042 | 0.29042 | 0.0 | 13.77 Comm | 0.095369 | 0.095369 | 0.095369 | 0.0 | 4.52 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.04 Other | | 0.2515 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 208 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618628 -1994.8286 -1994.8286 9314.625 -1576.6734 1104.0987 28416.45 -1994.8286 0 1618700 -1994.9558 -1994.9558 -172.07345 -39.682019 -122.14705 -354.39129 -1994.9558 0 1618800 -1994.9581 -1994.9581 -0.47623934 130.12917 -130.38967 -1.1682123 -1994.9581 0 1618900 -1994.9581 -1994.9581 12.491071 -4.3556558 29.536473 12.292395 -1994.9581 0 1619000 -1994.9581 -1994.9581 -2.5371406 27.541848 -17.812001 -17.341268 -1994.9581 0 1619100 -1994.9581 -1994.9581 -1.2108696 -3.3427118 -2.3044296 2.0145326 -1994.9581 0 1619200 -1994.9581 -1994.9581 -0.016535717 -0.75685321 0.015238477 0.69200758 -1994.9581 0 1619300 -1994.9581 -1994.9581 0.19097656 -0.14514224 -0.13483505 0.85290697 -1994.9581 0 1619362 -1994.9581 -1994.9581 0.0090264021 -0.007298929 0.027551967 0.0068261684 -1994.9581 0 Loop time of 1.9777 on 1 procs for 734 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 = -1994.82863473 -1994.95811416 -1994.95811416 Force two-norm initial, final = 21.5851 2.26363e-05 Force max component initial, final = 20.468 1.9854e-05 Final line search alpha, max atom move = 1 1.9854e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4879 | 1.4879 | 1.4879 | 0.0 | 75.24 Neigh | 0.2726 | 0.2726 | 0.2726 | 0.0 | 13.78 Comm | 0.079155 | 0.079155 | 0.079155 | 0.0 | 4.00 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.04 Other | | 0.1371 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 194 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619362 -1993.823 -1993.823 8254.2258 -1715.6317 975.58592 25502.723 -1993.823 0 1619400 -1993.9209 -1993.9209 -294.74954 -368.77493 -442.47602 -72.997684 -1993.9209 0 1619500 -1993.9259 -1993.9259 -723.39628 -537.77865 -508.4164 -1123.9938 -1993.9259 0 1619600 -1993.9261 -1993.9261 -0.7419925 16.186181 -7.7258717 -10.686287 -1993.9261 0 1619700 -1993.9261 -1993.9261 -23.211066 -27.207302 -1.939479 -40.486416 -1993.9261 0 1619800 -1993.9261 -1993.9261 1.4564052 1.5143525 1.5576273 1.2972358 -1993.9261 0 1619900 -1993.9261 -1993.9261 0.80064747 0.87120729 0.44567484 1.0850603 -1993.9261 0 1620000 -1993.9261 -1993.9261 -0.06124034 0.34699744 -0.17895705 -0.35176141 -1993.9261 0 1620100 -1993.9261 -1993.9261 0.05780301 0.30495356 -0.090234001 -0.041310525 -1993.9261 0 1620200 -1993.9261 -1993.9261 0.0012814405 0.0015950348 -0.0071497096 0.0093989963 -1993.9261 0 1620300 -1993.9261 -1993.9261 0.0095436223 0.018513982 0.0020505938 0.0080662916 -1993.9261 0 1620324 -1993.9261 -1993.9261 0.0016485893 0.0078780814 0.00099325562 -0.0039255693 -1993.9261 0 Loop time of 2.70321 on 1 procs for 962 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.82297964 -1993.92610318 -1993.92610318 Force two-norm initial, final = 19.3575 8.07778e-06 Force max component initial, final = 18.3783 5.68021e-06 Final line search alpha, max atom move = 1 5.68021e-06 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9183 | 1.9183 | 1.9183 | 0.0 | 70.96 Neigh | 0.35043 | 0.35043 | 0.35043 | 0.0 | 12.96 Comm | 0.16506 | 0.16506 | 0.16506 | 0.0 | 6.11 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 0.04 Other | | 0.268 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 189 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620324 -1992.9768 -1992.9768 6866.4203 -1825.1494 865.14528 21559.265 -1992.9768 0 1620400 -1993.0512 -1993.0512 -229.30442 -69.474759 -102.50533 -515.93317 -1993.0512 0 1620500 -1993.052 -1993.052 14.881609 14.307323 14.20248 16.135025 -1993.052 0 1620600 -1993.052 -1993.052 -9.8980379 -9.714404 -17.914812 -2.0648982 -1993.052 0 1620700 -1993.052 -1993.052 1.9719933 1.6987089 2.6946819 1.5225892 -1993.052 0 1620800 -1993.052 -1993.052 1.9609401 1.5978502 1.5171082 2.767862 -1993.052 0 1620900 -1993.052 -1993.052 -0.082066891 -0.038804082 -0.10959256 -0.097804034 -1993.052 0 1621000 -1993.052 -1993.052 0.00022329119 -0.0017127883 0.0033278943 -0.00094523236 -1993.052 0 1621100 -1993.052 -1993.052 5.0391979e-09 -4.247136e-09 3.9184891e-09 1.5446241e-08 -1993.052 0 1621170 -1993.052 -1993.052 -1.2103253e-07 -1.242478e-07 -9.2340346e-08 -1.4650944e-07 -1993.052 0 Loop time of 1.94317 on 1 procs for 846 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 = -1992.97679946 -1993.0520335 -1993.0520335 Force two-norm initial, final = 16.3916 1.56935e-10 Force max component initial, final = 15.5435 1.05627e-10 Final line search alpha, max atom move = 1 1.05627e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4303 | 1.4303 | 1.4303 | 0.0 | 73.61 Neigh | 0.22957 | 0.22957 | 0.22957 | 0.0 | 11.81 Comm | 0.077078 | 0.077078 | 0.077078 | 0.0 | 3.97 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.05 Other | | 0.205 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 165 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 : 1621170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621170 -1992.2872 -1992.2872 5603.7837 -1641.9963 766.82776 17686.52 -1992.2872 0 1621200 -1992.334 -1992.334 -64.535244 198.55103 316.15023 -708.30699 -1992.334 0 1621300 -1992.3383 -1992.3383 -35.274178 -39.280838 -38.708835 -27.832861 -1992.3383 0 1621400 -1992.3383 -1992.3383 -12.364092 -12.832043 -18.150582 -6.1096519 -1992.3383 0 1621500 -1992.3383 -1992.3383 0.60586915 -2.3485491 2.2774441 1.8887124 -1992.3383 0 1621600 -1992.3383 -1992.3383 0.098205583 -0.27155729 0.10988632 0.45628772 -1992.3383 0 1621700 -1992.3383 -1992.3383 0.27452 -0.047679906 0.57435318 0.29688673 -1992.3383 0 1621800 -1992.3383 -1992.3383 0.060314115 0.14253656 -0.014319392 0.052725182 -1992.3383 0 1621900 -1992.3383 -1992.3383 0.00078279451 0.023089922 -0.010111315 -0.010630223 -1992.3383 0 1621964 -1992.3383 -1992.3383 1.2980732e-05 1.3013327e-05 1.5534011e-05 1.0394858e-05 -1992.3383 0 Loop time of 2.27599 on 1 procs for 794 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 = -1992.28721423 -1992.33832075 -1992.33832075 Force two-norm initial, final = 13.4518 2.7238e-08 Force max component initial, final = 12.7563 1.12071e-08 Final line search alpha, max atom move = 1 1.12071e-08 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7529 | 1.7529 | 1.7529 | 0.0 | 77.02 Neigh | 0.22828 | 0.22828 | 0.22828 | 0.0 | 10.03 Comm | 0.063077 | 0.063077 | 0.063077 | 0.0 | 2.77 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.04 Other | | 0.2307 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 163 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621964 -1991.7506 -1991.7506 4403.4837 -1241.8663 575.73822 13876.579 -1991.7506 0 1622000 -1991.7806 -1991.7806 526.37214 580.78635 424.67314 573.65692 -1991.7806 0 1622100 -1991.7822 -1991.7822 -76.03424 -12.953856 -113.14836 -102.0005 -1991.7822 0 1622200 -1991.7822 -1991.7822 29.150267 19.59978 24.066678 43.784341 -1991.7822 0 1622300 -1991.7822 -1991.7822 0.46385283 5.7049738 -14.839844 10.526428 -1991.7822 0 1622400 -1991.7822 -1991.7822 0.21648993 0.49457447 0.10431707 0.050578241 -1991.7822 0 1622459 -1991.7822 -1991.7822 0.010691611 0.017945636 0.034009543 -0.019880346 -1991.7822 0 Loop time of 1.42805 on 1 procs for 495 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 = -1991.75058409 -1991.78220508 -1991.78220508 Force two-norm initial, final = 10.5414 0.000112894 Force max component initial, final = 10.0117 2.62414e-05 Final line search alpha, max atom move = 1 2.62414e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96531 | 0.96531 | 0.96531 | 0.0 | 67.60 Neigh | 0.30073 | 0.30073 | 0.30073 | 0.0 | 21.06 Comm | 0.039334 | 0.039334 | 0.039334 | 0.0 | 2.75 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.04 Other | | 0.122 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 139 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622459 -1991.3634 -1991.3634 3080.5083 -1105.0258 369.15004 9977.4007 -1991.3634 0 1622500 -1991.379 -1991.379 -127.84441 -73.808014 -149.89712 -159.82809 -1991.379 0 1622600 -1991.38 -1991.38 -8.4203085 3.3905754 -10.843053 -17.808448 -1991.38 0 1622700 -1991.38 -1991.38 24.865389 61.503059 43.13853 -30.045424 -1991.38 0 1622800 -1991.38 -1991.38 10.485432 -7.6909068 -2.3550059 41.50221 -1991.38 0 1622900 -1991.38 -1991.38 -0.30126709 -0.59381526 -2.6584153 2.3484293 -1991.38 0 1623000 -1991.38 -1991.38 -2.0391194 -0.8936415 -2.6043589 -2.6193578 -1991.38 0 1623100 -1991.38 -1991.38 -0.026459554 0.066988372 -0.029775634 -0.1165914 -1991.38 0 1623192 -1991.38 -1991.38 0.024708352 0.0032099553 0.046029134 0.024885967 -1991.38 0 Loop time of 1.9466 on 1 procs for 733 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 = -1991.36338831 -1991.38000837 -1991.38000837 Force two-norm initial, final = 7.59193 3.80047e-05 Force max component initial, final = 7.2004 3.32236e-05 Final line search alpha, max atom move = 1 3.32236e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4881 | 1.4881 | 1.4881 | 0.0 | 76.45 Neigh | 0.15981 | 0.15981 | 0.15981 | 0.0 | 8.21 Comm | 0.072082 | 0.072082 | 0.072082 | 0.0 | 3.70 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.05 Other | | 0.2255 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 128 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 : 1623192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623192 -1991.1208 -1991.1208 1938.2372 -691.73602 255.87213 6250.5755 -1991.1208 0 1623200 -1991.1252 -1991.1252 -1772.6909 -1528.5493 -3450.8579 -338.66552 -1991.1252 0 1623300 -1991.1274 -1991.1274 -254.999 -347.21317 -226.86258 -190.92125 -1991.1274 0 1623400 -1991.1274 -1991.1274 -13.985643 -6.3347771 -24.86197 -10.760181 -1991.1274 0 1623500 -1991.1274 -1991.1274 5.7216719 5.8834934 11.786275 -0.50475224 -1991.1274 0 1623600 -1991.1274 -1991.1274 0.030293084 -0.023981266 0.0071781934 0.10768233 -1991.1274 0 1623700 -1991.1274 -1991.1274 -0.11537324 -0.089446179 -0.16356616 -0.093107374 -1991.1274 0 1623800 -1991.1274 -1991.1274 -0.011383533 0.0014203285 -0.013698511 -0.021872416 -1991.1274 0 1623900 -1991.1274 -1991.1274 -0.00010452091 -0.0017683504 -0.00022350708 0.0016782947 -1991.1274 0 1623996 -1991.1274 -1991.1274 -1.1131448e-07 -3.822502e-07 -7.4896354e-08 1.232031e-07 -1991.1274 0 Loop time of 3.10476 on 1 procs for 804 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 = -1991.12078144 -1991.1273855 -1991.1273855 Force two-norm initial, final = 4.75473 3.09594e-10 Force max component initial, final = 4.51171 2.75948e-10 Final line search alpha, max atom move = 1 2.75948e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4254 | 2.4254 | 2.4254 | 0.0 | 78.12 Neigh | 0.28577 | 0.28577 | 0.28577 | 0.0 | 9.20 Comm | 0.099061 | 0.099061 | 0.099061 | 0.0 | 3.19 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.03 Other | | 0.2932 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62508 ave 62508 max 62508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62508 Ave neighs/atom = 538.862 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623996 -1991.0207 -1991.0207 947.97373 -48.554648 157.2251 2735.2507 -1991.0207 0 1624000 -1991.021 -1991.021 -2095.4073 -3400.6463 -3411.0265 525.45096 -1991.021 0 1624100 -1991.0219 -1991.0219 -72.345967 -104.69027 -44.953108 -67.394519 -1991.0219 0 1624200 -1991.0219 -1991.0219 0.22280203 -3.0670655 9.9039085 -6.168437 -1991.0219 0 1624300 -1991.0219 -1991.0219 -0.41917496 -0.75195199 -0.64634177 0.14076886 -1991.0219 0 1624400 -1991.0219 -1991.0219 -0.24549929 -0.17998124 -0.28373807 -0.27277856 -1991.0219 0 1624438 -1991.0219 -1991.0219 -0.024825891 -0.03024161 -0.023830591 -0.020405473 -1991.0219 0 Loop time of 1.07921 on 1 procs for 442 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 = -1991.02067052 -1991.02188698 -1991.02188698 Force two-norm initial, final = 2.06368 3.29369e-05 Force max component initial, final = 1.97456 2.18325e-05 Final line search alpha, max atom move = 1 2.18325e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73917 | 0.73917 | 0.73917 | 0.0 | 68.49 Neigh | 0.14541 | 0.14541 | 0.14541 | 0.0 | 13.47 Comm | 0.067258 | 0.067258 | 0.067258 | 0.0 | 6.23 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.05 Other | | 0.1267 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624438 -1991.062 -1991.062 -344.3336 55.829766 -61.120946 -1027.7096 -1991.062 0 1624500 -1991.0621 -1991.0621 -99.111925 -83.200233 -60.835388 -153.30015 -1991.0621 0 1624600 -1991.0621 -1991.0621 5.3152348 16.988144 -1.069675 0.027235234 -1991.0621 0 1624700 -1991.0621 -1991.0621 1.0053122 1.4221847 1.3257497 0.26800205 -1991.0621 0 1624800 -1991.0621 -1991.0621 0.00066299257 0.012313762 0.015937833 -0.026262617 -1991.0621 0 1624900 -1991.0621 -1991.0621 -0.00056967217 -0.0023955518 -0.0006769921 0.0013635274 -1991.0621 0 1625000 -1991.0621 -1991.0621 -4.0993391e-06 -4.3769314e-06 -2.7060737e-06 -5.2150121e-06 -1991.0621 0 1625034 -1991.0621 -1991.0621 -1.0948929e-07 -1.8965026e-07 -1.5011485e-07 1.1297235e-08 -1991.0621 0 Loop time of 1.23003 on 1 procs for 596 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 = -1991.06195881 -1991.06212537 -1991.06212537 Force two-norm initial, final = 0.774456 2.70057e-10 Force max component initial, final = 0.741941 1.36912e-10 Final line search alpha, max atom move = 1 1.36912e-10 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93064 | 0.93064 | 0.93064 | 0.0 | 75.66 Neigh | 0.12218 | 0.12218 | 0.12218 | 0.0 | 9.93 Comm | 0.040368 | 0.040368 | 0.040368 | 0.0 | 3.28 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.05 Other | | 0.136 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625034 -1991.2449 -1991.2449 -1339.3987 491.74192 -130.11129 -4379.8268 -1991.2449 0 1625100 -1991.2483 -1991.2483 2.7190345 -7.3889055 88.22136 -72.675351 -1991.2483 0 1625200 -1991.2483 -1991.2483 2.3566002 1.8063995 0.24127157 5.0221297 -1991.2483 0 1625300 -1991.2483 -1991.2483 1.4314525 5.0998464 -1.6821991 0.87671007 -1991.2483 0 1625400 -1991.2483 -1991.2483 -0.016163227 0.11043918 -0.10055965 -0.05836922 -1991.2483 0 1625500 -1991.2483 -1991.2483 0.05143033 0.088127884 0.018000566 0.048162541 -1991.2483 0 1625600 -1991.2483 -1991.2483 -0.0017203432 -0.0002654549 -0.0028015458 -0.0020940288 -1991.2483 0 1625700 -1991.2483 -1991.2483 2.649362e-06 1.2460308e-05 -1.1249647e-05 6.7374246e-06 -1991.2483 0 1625800 -1991.2483 -1991.2483 -8.6083896e-08 -7.8237134e-08 5.0924138e-09 -1.8510697e-07 -1991.2483 0 1625818 -1991.2483 -1991.2483 -1.8987552e-07 -2.3674768e-07 -2.1391454e-07 -1.1896434e-07 -1991.2483 0 Loop time of 1.68658 on 1 procs for 784 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 = -1991.24488348 -1991.24831932 -1991.24831932 Force two-norm initial, final = 3.33157 4.75971e-10 Force max component initial, final = 3.16189 1.70897e-10 Final line search alpha, max atom move = 1 1.70897e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3179 | 1.3179 | 1.3179 | 0.0 | 78.14 Neigh | 0.13941 | 0.13941 | 0.13941 | 0.0 | 8.27 Comm | 0.05433 | 0.05433 | 0.05433 | 0.0 | 3.22 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.06 Other | | 0.1739 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62477 ave 62477 max 62477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62477 Ave neighs/atom = 538.595 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625818 -1991.5712 -1991.5712 -2402.8533 851.79095 -288.11233 -7772.2386 -1991.5712 0 1625900 -1991.582 -1991.582 -283.21924 89.751862 -580.71007 -358.6995 -1991.582 0 1626000 -1991.5822 -1991.5822 -2.3465377 -5.8647979 9.3710834 -10.545899 -1991.5822 0 1626100 -1991.5822 -1991.5822 2.305907 0.15449805 1.6293977 5.1338253 -1991.5822 0 1626200 -1991.5822 -1991.5822 -2.5018274 -0.63995787 -4.9120875 -1.9534369 -1991.5822 0 1626300 -1991.5822 -1991.5822 0.032708558 -0.03154105 -0.037607138 0.16727386 -1991.5822 0 1626400 -1991.5822 -1991.5822 0.004066875 -0.0052146956 0.012836671 0.0045786494 -1991.5822 0 1626500 -1991.5822 -1991.5822 0.00020903271 -9.0823696e-05 -0.0013956383 0.0021135601 -1991.5822 0 1626600 -1991.5822 -1991.5822 -2.8175165e-07 -2.4497692e-07 -2.3926505e-07 -3.6101298e-07 -1991.5822 0 1626610 -1991.5822 -1991.5822 -1.0082377e-07 -4.1970828e-08 -9.0792429e-08 -1.6970804e-07 -1991.5822 0 Loop time of 2.09331 on 1 procs for 792 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 = -1991.57124754 -1991.58222151 -1991.58222151 Force two-norm initial, final = 5.91011 3.14135e-10 Force max component initial, final = 5.61045 1.22505e-10 Final line search alpha, max atom move = 1 1.22505e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5201 | 1.5201 | 1.5201 | 0.0 | 72.62 Neigh | 0.27602 | 0.27602 | 0.27602 | 0.0 | 13.19 Comm | 0.092565 | 0.092565 | 0.092565 | 0.0 | 4.42 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.04 Other | | 0.2035 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62405 ave 62405 max 62405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62405 Ave neighs/atom = 537.974 Neighbor list builds = 148 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626610 -1992.0445 -1992.0445 -3517.7072 973.67166 -454.69186 -11072.101 -1992.0445 0 1626700 -1992.067 -1992.067 -76.613794 127.23695 -74.199294 -282.87904 -1992.067 0 1626800 -1992.0673 -1992.0673 13.048942 -10.049368 27.556705 21.639489 -1992.0673 0 1626900 -1992.0673 -1992.0673 -16.135848 1.0604542 -6.6542843 -42.813713 -1992.0673 0 1627000 -1992.0673 -1992.0673 0.85351201 0.19757916 0.088773412 2.2741834 -1992.0673 0 1627100 -1992.0673 -1992.0673 -0.064513386 -0.92256185 0.56878726 0.16023443 -1992.0673 0 1627131 -1992.0673 -1992.0673 0.70756467 0.44831766 1.2423 0.4320764 -1992.0673 0 Loop time of 1.37596 on 1 procs for 521 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 = -1992.04452727 -1992.06726337 -1992.06726337 Force two-norm initial, final = 8.40612 0.00100825 Force max component initial, final = 7.99122 0.000896435 Final line search alpha, max atom move = 1 0.000896435 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88198 | 0.88198 | 0.88198 | 0.0 | 64.10 Neigh | 0.33577 | 0.33577 | 0.33577 | 0.0 | 24.40 Comm | 0.040807 | 0.040807 | 0.040807 | 0.0 | 2.97 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.04 Other | | 0.1167 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62445 ave 62445 max 62445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62445 Ave neighs/atom = 538.319 Neighbor list builds = 164 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627131 -1992.6693 -1992.6693 -4526.934 1249.9775 -573.03804 -14257.741 -1992.6693 0 1627200 -1992.7068 -1992.7068 464.07195 812.46115 -161.74339 741.4981 -1992.7068 0 1627300 -1992.7078 -1992.7078 -16.076818 9.6407203 -13.881419 -43.989755 -1992.7078 0 1627400 -1992.7078 -1992.7078 -66.381213 -88.970358 -61.323353 -48.84993 -1992.7078 0 1627500 -1992.7078 -1992.7078 1.2078586 -1.555216 4.7819483 0.39684352 -1992.7078 0 1627600 -1992.7078 -1992.7078 -3.2864753 -2.2329937 -3.0969578 -4.5294743 -1992.7078 0 1627700 -1992.7078 -1992.7078 -0.009777197 -0.022060746 0.01202144 -0.019292285 -1992.7078 0 1627795 -1992.7078 -1992.7078 -0.0011959571 0.0011970756 -0.0056599686 0.00087502179 -1992.7078 0 Loop time of 1.72357 on 1 procs for 664 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 = -1992.66932456 -1992.70784284 -1992.70784284 Force two-norm initial, final = 10.8273 6.57136e-06 Force max component initial, final = 10.2881 4.08301e-06 Final line search alpha, max atom move = 1 4.08301e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2888 | 1.2888 | 1.2888 | 0.0 | 74.77 Neigh | 0.21924 | 0.21924 | 0.21924 | 0.0 | 12.72 Comm | 0.053423 | 0.053423 | 0.053423 | 0.0 | 3.10 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.04 Other | | 0.1613 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 164 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627795 -1993.4494 -1993.4494 -5557.4577 1384.5125 -743.03721 -17313.848 -1993.4494 0 1627800 -1993.4865 -1993.4865 -6065.2857 -2566.1319 -3307.1245 -12322.601 -1993.4865 0 1627900 -1993.5074 -1993.5074 -95.719962 -112.60577 -156.24405 -18.310075 -1993.5074 0 1628000 -1993.5075 -1993.5075 -10.821607 -12.002148 -47.639914 27.177241 -1993.5075 0 1628100 -1993.5075 -1993.5075 -0.76625053 -0.78746987 -5.7661695 4.2548878 -1993.5075 0 1628200 -1993.5075 -1993.5075 -2.0365485 -0.087254325 -5.6003791 -0.42201215 -1993.5075 0 1628279 -1993.5075 -1993.5075 0.063151966 0.10089833 0.096418308 -0.0078607403 -1993.5075 0 Loop time of 1.06421 on 1 procs for 484 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 = -1993.44940457 -1993.50746807 -1993.50746807 Force two-norm initial, final = 13.1466 0.000144988 Force max component initial, final = 12.4896 7.27547e-05 Final line search alpha, max atom move = 1 7.27547e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69671 | 0.69671 | 0.69671 | 0.0 | 65.47 Neigh | 0.21956 | 0.21956 | 0.21956 | 0.0 | 20.63 Comm | 0.069867 | 0.069867 | 0.069867 | 0.0 | 6.57 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.04 Other | | 0.07747 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 171 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628279 -1994.3864 -1994.3864 -6652.5329 1319.4761 -979.25769 -20297.817 -1994.3864 0 1628300 -1994.4571 -1994.4571 5926.7055 7582.7158 7744.1769 2453.2237 -1994.4571 0 1628400 -1994.4672 -1994.4672 23.226771 -44.771034 198.46549 -84.014138 -1994.4672 0 1628500 -1994.4673 -1994.4673 -58.160361 -28.374051 -31.326498 -114.78053 -1994.4673 0 1628600 -1994.4673 -1994.4673 -23.364707 -19.306644 -44.685345 -6.1021308 -1994.4673 0 1628700 -1994.4673 -1994.4673 -2.7539031 -3.413544 -1.4228839 -3.4252814 -1994.4673 0 1628800 -1994.4673 -1994.4673 -0.38963814 -0.23669337 -0.60285118 -0.32936988 -1994.4673 0 1628900 -1994.4673 -1994.4673 -0.56346158 -1.0153605 -0.23609428 -0.43892993 -1994.4673 0 1629000 -1994.4673 -1994.4673 -0.0099884708 0.050808808 0.029998171 -0.11077239 -1994.4673 0 1629100 -1994.4673 -1994.4673 -0.0043073697 -0.0016175283 0.0022707876 -0.013575368 -1994.4673 0 1629200 -1994.4673 -1994.4673 4.1319448e-05 2.1372582e-05 6.3151075e-05 3.9434687e-05 -1994.4673 0 1629300 -1994.4673 -1994.4673 -3.0756654e-06 -3.9651566e-07 -6.5348648e-06 -2.2956156e-06 -1994.4673 0 1629316 -1994.4673 -1994.4673 4.8076806e-07 2.8918733e-06 -4.3017698e-06 2.8522007e-06 -1994.4673 0 Loop time of 2.03072 on 1 procs for 1037 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 = -1994.38639519 -1994.46727196 -1994.46727196 Force two-norm initial, final = 15.3987 4.57729e-09 Force max component initial, final = 14.6368 3.10084e-09 Final line search alpha, max atom move = 1 3.10084e-09 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5711 | 1.5711 | 1.5711 | 0.0 | 77.37 Neigh | 0.20805 | 0.20805 | 0.20805 | 0.0 | 10.25 Comm | 0.068372 | 0.068372 | 0.068372 | 0.0 | 3.37 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.05 Other | | 0.1819 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 202 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629316 -1995.4748 -1995.4748 -7405.0695 1414.0805 -903.43383 -22725.855 -1995.4748 0 1629400 -1995.5776 -1995.5776 166.28884 1682.4407 -1109.7715 -73.802676 -1995.5776 0 1629500 -1995.5787 -1995.5787 70.625867 195.8156 14.971144 1.090853 -1995.5787 0 1629600 -1995.5787 -1995.5787 9.7181758 9.8131264 -40.141328 59.482729 -1995.5787 0 1629700 -1995.5787 -1995.5787 -1.8936332 -4.290651 1.6422489 -3.0324976 -1995.5787 0 1629800 -1995.5787 -1995.5787 -0.96701584 -1.0126067 -1.5861006 -0.30234017 -1995.5787 0 1629882 -1995.5787 -1995.5787 -0.10216914 -0.10874563 -0.094087051 -0.10367473 -1995.5787 0 Loop time of 1.49613 on 1 procs for 566 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 = -1995.47478783 -1995.57871655 -1995.57871655 Force two-norm initial, final = 17.2432 0.000155527 Force max component initial, final = 16.3807 7.83395e-05 Final line search alpha, max atom move = 1 7.83395e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0276 | 1.0276 | 1.0276 | 0.0 | 68.68 Neigh | 0.278 | 0.278 | 0.278 | 0.0 | 18.58 Comm | 0.09123 | 0.09123 | 0.09123 | 0.0 | 6.10 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.04 Other | | 0.09858 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62517 ave 62517 max 62517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62517 Ave neighs/atom = 538.94 Neighbor list builds = 188 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629882 -1996.693 -1996.693 -7992.6175 1190.4416 -840.2454 -24328.049 -1996.693 0 1629900 -1996.7976 -1996.7976 -259.39681 1033.2231 -361.43719 -1449.9763 -1996.7976 0 1630000 -1996.8148 -1996.8148 74.080089 461.03922 385.32474 -624.12369 -1996.8148 0 1630100 -1996.8158 -1996.8158 -1.014531 -9.3275386 4.6154425 1.6685032 -1996.8158 0 1630200 -1996.8158 -1996.8158 -8.0720826 -10.847106 10.73965 -24.108792 -1996.8158 0 1630300 -1996.8158 -1996.8158 -3.2522903 -6.1265818 -1.0001161 -2.6301731 -1996.8158 0 1630400 -1996.8158 -1996.8158 -5.4964212 -2.0675363 -8.6932532 -5.7284741 -1996.8158 0 1630500 -1996.8158 -1996.8158 0.027013596 0.040714301 0.026099765 0.014226722 -1996.8158 0 1630600 -1996.8158 -1996.8158 3.8811071e-07 -3.7884239e-06 3.0629453e-05 -2.5676697e-05 -1996.8158 0 1630670 -1996.8158 -1996.8158 -9.2246714e-08 -1.4112151e-07 7.2500114e-07 -8.6061978e-07 -1996.8158 0 Loop time of 1.96196 on 1 procs for 788 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 = -1996.69295726 -1996.81577104 -1996.81577104 Force two-norm initial, final = 18.4692 8.37674e-10 Force max component initial, final = 17.5272 6.20061e-10 Final line search alpha, max atom move = 1 6.20061e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4177 | 1.4177 | 1.4177 | 0.0 | 72.26 Neigh | 0.28343 | 0.28343 | 0.28343 | 0.0 | 14.45 Comm | 0.070107 | 0.070107 | 0.070107 | 0.0 | 3.57 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.04 Other | | 0.1898 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 232 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630670 -1997.9879 -1997.9879 -8355.4992 713.86764 -740.16709 -25040.198 -1997.9879 0 1630700 -1998.1083 -1998.1083 -1656.1472 -2097.2703 1538.8955 -4410.0667 -1998.1083 0 1630800 -1998.1199 -1998.1199 44.927928 96.342559 104.77516 -66.333934 -1998.1199 0 1630900 -1998.1201 -1998.1201 -16.614193 -11.922316 -7.3720575 -30.548205 -1998.1201 0 1631000 -1998.1202 -1998.1202 6.6906898 3.7604028 9.8506884 6.4609782 -1998.1202 0 1631100 -1998.1202 -1998.1202 -0.7929337 10.394413 -20.025628 7.2524135 -1998.1202 0 1631200 -1998.1202 -1998.1202 0.21789429 -0.30253327 0.88035314 0.075863005 -1998.1202 0 1631300 -1998.1202 -1998.1202 -0.0064514949 -0.00056950805 -0.021459578 0.0026746014 -1998.1202 0 1631400 -1998.1202 -1998.1202 -7.2213348e-08 1.2986107e-05 1.4998146e-05 -2.8200892e-05 -1998.1202 0 1631500 -1998.1202 -1998.1202 1.6339465e-08 9.2355087e-08 -4.8207846e-08 4.8711548e-09 -1998.1202 0 1631530 -1998.1202 -1998.1202 -7.2143624e-08 2.6964995e-08 -6.2777054e-08 -1.8061881e-07 -1998.1202 0 Loop time of 2.14527 on 1 procs for 860 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.98792453 -1998.12017829 -1998.12017829 Force two-norm initial, final = 19.0056 2.29731e-10 Force max component initial, final = 18.0313 1.3007e-10 Final line search alpha, max atom move = 1 1.3007e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4416 | 1.4416 | 1.4416 | 0.0 | 67.20 Neigh | 0.40609 | 0.40609 | 0.40609 | 0.0 | 18.93 Comm | 0.086919 | 0.086919 | 0.086919 | 0.0 | 4.05 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.04 Other | | 0.2095 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 250 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631530 -1999.269 -1999.269 -8163.0908 25.244901 -493.84892 -24020.668 -1999.269 0 1631600 -1999.3871 -1999.3871 -900.86629 -47.916177 -3924.56 1269.8773 -1999.3871 0 1631700 -1999.3915 -1999.3915 11.691031 97.701218 -139.282 76.653877 -1999.3915 0 1631800 -1999.3916 -1999.3916 -13.391872 -16.959732 -8.1695662 -15.046318 -1999.3916 0 1631900 -1999.3917 -1999.3917 -52.919768 -87.721101 -10.964671 -60.073533 -1999.3917 0 1632000 -1999.3917 -1999.3917 0.64616569 0.48640453 0.5949354 0.85715714 -1999.3917 0 1632100 -1999.3917 -1999.3917 0.090731082 0.1458398 0.38094745 -0.25459401 -1999.3917 0 1632200 -1999.3917 -1999.3917 -0.00084013712 0.0049229919 0.0032565157 -0.010699919 -1999.3917 0 1632300 -1999.3917 -1999.3917 7.0777796e-07 8.65276e-06 -1.1723877e-05 5.1944508e-06 -1999.3917 0 1632400 -1999.3917 -1999.3917 8.3098436e-10 1.004838e-08 -1.5359985e-07 1.4604442e-07 -1999.3917 0 1632427 -1999.3917 -1999.3917 -9.8275563e-08 -7.1665666e-08 -1.3718643e-07 -8.5974594e-08 -1999.3917 0 Loop time of 2.53161 on 1 procs for 897 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 = -1999.2689734 -1999.39165623 -1999.39165623 Force two-norm initial, final = 18.2319 1.39761e-10 Force max component initial, final = 17.2884 9.86955e-11 Final line search alpha, max atom move = 1 9.86955e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9042 | 1.9042 | 1.9042 | 0.0 | 75.22 Neigh | 0.23819 | 0.23819 | 0.23819 | 0.0 | 9.41 Comm | 0.11489 | 0.11489 | 0.11489 | 0.0 | 4.54 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.04 Other | | 0.2731 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 202 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632427 -2000.3901 -2000.3901 -6923.4283 -672.92238 254.05014 -20351.413 -2000.3901 0 1632500 -2000.4766 -2000.4766 38.852531 -569.92071 173.78655 512.69175 -2000.4766 0 1632600 -2000.4781 -2000.4781 2.4842461 9.2072447 87.079189 -88.833696 -2000.4781 0 1632700 -2000.4781 -2000.4781 -5.891866 -10.456851 -7.7618483 0.54310089 -2000.4781 0 1632800 -2000.4781 -2000.4781 0.19262124 -1.1377666 -0.72838753 2.4440179 -2000.4781 0 1632900 -2000.4781 -2000.4781 -0.016513601 0.0049945913 -0.062332564 0.0077971706 -2000.4781 0 1633000 -2000.4781 -2000.4781 0.021989441 0.063280126 -0.0022202286 0.0049084253 -2000.4781 0 1633100 -2000.4781 -2000.4781 -0.00053607119 0.00038536773 -0.0023150944 0.00032151307 -2000.4781 0 1633200 -2000.4781 -2000.4781 4.6964039e-08 2.6009969e-07 -1.4495451e-07 2.5746937e-08 -2000.4781 0 1633298 -2000.4781 -2000.4781 -7.5033959e-08 -6.1587152e-08 -1.1174091e-07 -5.1773817e-08 -2000.4781 0 Loop time of 2.13004 on 1 procs for 871 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.39008941 -2000.47812143 -2000.47812143 Force two-norm initial, final = 15.4664 1.05923e-10 Force max component initial, final = 14.6406 8.03559e-11 Final line search alpha, max atom move = 1 8.03559e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5647 | 1.5647 | 1.5647 | 0.0 | 73.46 Neigh | 0.2409 | 0.2409 | 0.2409 | 0.0 | 11.31 Comm | 0.080111 | 0.080111 | 0.080111 | 0.0 | 3.76 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.05 Other | | 0.2432 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 186 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633298 -2001.1616 -2001.1616 -4705.891 -1606.0721 976.42353 -13488.024 -2001.1616 0 1633300 -2001.164 -2001.164 -2710.5458 -3901.5979 -4720.9425 490.90288 -2001.164 0 1633400 -2001.2 -2001.2 -313.59248 -270.37225 -529.52727 -140.87791 -2001.2 0 1633500 -2001.2002 -2001.2002 -13.472621 22.849989 -27.555921 -35.711931 -2001.2002 0 1633600 -2001.2002 -2001.2002 12.992022 -5.7003576 42.544328 2.1320947 -2001.2002 0 1633700 -2001.2002 -2001.2002 4.2910238 6.5124022 -3.4550689 9.8157382 -2001.2002 0 1633800 -2001.2002 -2001.2002 -0.46724559 -3.0716387 5.1979513 -3.5280493 -2001.2002 0 1633900 -2001.2002 -2001.2002 -0.30384588 -0.43867678 0.26664112 -0.73950197 -2001.2002 0 1633970 -2001.2002 -2001.2002 -0.3771224 -0.392966 -0.9868327 0.24843149 -2001.2002 0 Loop time of 1.8623 on 1 procs for 672 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 = -2001.16164333 -2001.20016401 -2001.20016401 Force two-norm initial, final = 10.3516 0.000982702 Force max component initial, final = 9.69943 0.000709455 Final line search alpha, max atom move = 1 0.000709455 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2826 | 1.2826 | 1.2826 | 0.0 | 68.87 Neigh | 0.33702 | 0.33702 | 0.33702 | 0.0 | 18.10 Comm | 0.053752 | 0.053752 | 0.053752 | 0.0 | 2.89 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.04 Other | | 0.188 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 193 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633970 -2001.419 -2001.419 -1583.2974 -2533.2692 1995.3259 -4211.9489 -2001.419 0 1634000 -2001.4224 -2001.4224 -849.89422 -1666.6817 -910.41085 27.40991 -2001.4224 0 1634100 -2001.4226 -2001.4226 -32.793664 30.715054 -28.430443 -100.6656 -2001.4226 0 1634200 -2001.4226 -2001.4226 -4.6779737 -7.2162071 0.16566587 -6.9833799 -2001.4226 0 1634300 -2001.4226 -2001.4226 0.121485 -0.071456522 0.17530839 0.26060313 -2001.4226 0 1634400 -2001.4226 -2001.4226 -0.0019763985 0.021702067 0.042470993 -0.070102255 -2001.4226 0 1634494 -2001.4226 -2001.4226 0.0013311502 0.0022972038 -0.0011841346 0.0028803816 -2001.4226 0 Loop time of 1.51032 on 1 procs for 524 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 = -2001.41896607 -2001.42264331 -2001.42264331 Force two-norm initial, final = 3.95509 6.86254e-06 Force max component initial, final = 3.02813 2.07084e-06 Final line search alpha, max atom move = 1 2.07084e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1275 | 1.1275 | 1.1275 | 0.0 | 74.66 Neigh | 0.17501 | 0.17501 | 0.17501 | 0.0 | 11.59 Comm | 0.049262 | 0.049262 | 0.049262 | 0.0 | 3.26 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.04 Other | | 0.1578 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634494 -2001.1276 -2001.1276 1830.8994 -3351.3804 3018.294 5825.7847 -2001.1276 0 1634500 -2001.1325 -2001.1325 911.27345 -437.15642 2452.5281 718.44868 -2001.1325 0 1634600 -2001.1345 -2001.1345 -101.60037 -77.513349 -199.82539 -27.462375 -2001.1345 0 1634700 -2001.1346 -2001.1346 0.21883838 5.2768738 -2.0934732 -2.5268855 -2001.1346 0 1634800 -2001.1346 -2001.1346 -0.7319704 -0.86046838 -0.90365804 -0.43178479 -2001.1346 0 1634900 -2001.1346 -2001.1346 2.1233172 3.2467171 3.587742 -0.46450747 -2001.1346 0 1635000 -2001.1346 -2001.1346 0.73243526 1.0946659 0.91200216 0.19063772 -2001.1346 0 1635100 -2001.1346 -2001.1346 0.20613653 0.21608187 0.27163123 0.13069648 -2001.1346 0 1635200 -2001.1346 -2001.1346 0.3318861 0.27426963 0.35385972 0.36752896 -2001.1346 0 1635300 -2001.1346 -2001.1346 0.0075042158 -0.01059062 0.10697839 -0.073875124 -2001.1346 0 1635400 -2001.1346 -2001.1346 0.003303672 0.00093593668 0.0045013857 0.0044736935 -2001.1346 0 1635496 -2001.1346 -2001.1346 0.00012737141 0.0015198851 -0.00064504179 -0.00049272906 -2001.1346 0 Loop time of 2.23658 on 1 procs for 1002 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 = -2001.12760075 -2001.13462495 -2001.13462495 Force two-norm initial, final = 5.4988 1.2523e-06 Force max component initial, final = 4.18805 1.09287e-06 Final line search alpha, max atom move = 1 1.09287e-06 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7051 | 1.7051 | 1.7051 | 0.0 | 76.24 Neigh | 0.23544 | 0.23544 | 0.23544 | 0.0 | 10.53 Comm | 0.090566 | 0.090566 | 0.090566 | 0.0 | 4.05 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.05 Other | | 0.2041 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635496 -2000.4146 -2000.4146 4882.8631 -3433.7713 3721.672 14360.689 -2000.4146 0 1635500 -2000.4287 -2000.4287 -14944.776 -22121.932 -21125.031 -1587.3647 -2000.4287 0 1635600 -2000.4528 -2000.4528 108.02496 -9.4390757 280.27154 53.242406 -2000.4528 0 1635700 -2000.4528 -2000.4528 2.0310985 -9.7197581 9.7513768 6.0616768 -2000.4528 0 1635800 -2000.4528 -2000.4528 -0.66381625 1.7641852 -4.2395 0.48386601 -2000.4528 0 1635900 -2000.4528 -2000.4528 -0.46045834 -1.5390028 0.62562758 -0.46799978 -2000.4528 0 1636000 -2000.4528 -2000.4528 0.073344508 0.031276236 0.019841752 0.16891554 -2000.4528 0 1636100 -2000.4528 -2000.4528 -6.0040787e-05 -0.0010558446 0.00058912422 0.00028659804 -2000.4528 0 1636200 -2000.4528 -2000.4528 -7.9651691e-06 -2.0824587e-06 1.31995e-05 -3.5012549e-05 -2000.4528 0 1636261 -2000.4528 -2000.4528 2.2856436e-06 9.3671182e-08 5.3696013e-06 1.3936583e-06 -2000.4528 0 Loop time of 1.56013 on 1 procs for 765 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 = -2000.41455227 -2000.45284587 -2000.45284587 Force two-norm initial, final = 11.5159 4.01048e-09 Force max component initial, final = 10.3246 3.86092e-09 Final line search alpha, max atom move = 1 3.86092e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1729 | 1.1729 | 1.1729 | 0.0 | 75.18 Neigh | 0.18484 | 0.18484 | 0.18484 | 0.0 | 11.85 Comm | 0.05765 | 0.05765 | 0.05765 | 0.0 | 3.70 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.06 Other | | 0.1436 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 158 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636261 -1999.4842 -1999.4842 6665.7655 -3618.6048 3938.6508 19677.25 -1999.4842 0 1636300 -1999.5482 -1999.5482 343.89473 -1038.5265 1474.5782 595.63248 -1999.5482 0 1636400 -1999.552 -1999.552 -67.457342 -133.41814 -48.925144 -20.028744 -1999.552 0 1636500 -1999.5521 -1999.5521 -3.9823047 -9.4203014 -6.4620979 3.9354851 -1999.5521 0 1636600 -1999.5521 -1999.5521 15.675288 4.7349668 18.922645 23.368253 -1999.5521 0 1636700 -1999.5521 -1999.5521 -0.67725034 0.20798554 -2.4289781 0.1892415 -1999.5521 0 1636800 -1999.5521 -1999.5521 0.0013779197 0.00053009977 0.0028460154 0.00075764396 -1999.5521 0 1636900 -1999.5521 -1999.5521 3.5865176e-05 2.4236726e-05 4.5045524e-05 3.8313279e-05 -1999.5521 0 1637000 -1999.5521 -1999.5521 6.584835e-08 1.2963375e-06 1.4335657e-06 -2.5323582e-06 -1999.5521 0 1637083 -1999.5521 -1999.5521 1.3908347e-07 3.9930232e-07 -4.5294822e-07 4.7089633e-07 -1999.5521 0 Loop time of 1.89794 on 1 procs for 822 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 = -1999.48420017 -1999.55206378 -1999.55206378 Force two-norm initial, final = 15.4348 5.53288e-10 Force max component initial, final = 14.1501 3.38603e-10 Final line search alpha, max atom move = 1 3.38603e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2945 | 1.2945 | 1.2945 | 0.0 | 68.21 Neigh | 0.34718 | 0.34718 | 0.34718 | 0.0 | 18.29 Comm | 0.080038 | 0.080038 | 0.080038 | 0.0 | 4.22 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.05 Other | | 0.1751 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 222 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637083 -2000.2614 -2000.2614 -4992.6414 -981.16731 290.7657 -14287.523 -2000.2614 0 1637100 -2000.2971 -2000.2971 -286.49713 -1287.3229 -651.24312 1079.0746 -2000.2971 0 1637200 -2000.3034 -2000.3034 238.63989 188.59126 313.91481 213.41361 -2000.3034 0 1637300 -2000.3034 -2000.3034 -1.9353693 1.702927 -3.5872174 -3.9218174 -2000.3034 0 1637400 -2000.3035 -2000.3035 0.79304673 4.3439219 -6.4320754 4.4672937 -2000.3035 0 1637500 -2000.3035 -2000.3035 -1.2448509 -0.2251633 -1.7645118 -1.7448776 -2000.3035 0 1637502 -2000.3035 -2000.3035 -0.21944008 -1.1471208 0.056510619 0.43228993 -2000.3035 0 Loop time of 1.1699 on 1 procs for 419 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 = -2000.26142125 -2000.30345243 -2000.30345243 Force two-norm initial, final = 10.8828 0.0011038 Force max component initial, final = 10.2776 0.00082495 Final line search alpha, max atom move = 1 0.00082495 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80402 | 0.80402 | 0.80402 | 0.0 | 68.73 Neigh | 0.17767 | 0.17767 | 0.17767 | 0.0 | 15.19 Comm | 0.072456 | 0.072456 | 0.072456 | 0.0 | 6.19 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.04 Other | | 0.1151 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 136 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637502 -1999.3221 -1999.3221 6751.1355 -3852.8199 4374.0913 19732.135 -1999.3221 0 1637600 -1999.3906 -1999.3906 -652.69619 -983.35958 -144.64613 -830.08287 -1999.3906 0 1637700 -1999.3909 -1999.3909 -6.2716275 2.8274559 -11.534137 -10.108201 -1999.3909 0 1637800 -1999.3909 -1999.3909 1.3741272 14.218816 -12.465641 2.3692068 -1999.3909 0 1637900 -1999.3909 -1999.3909 12.648797 4.5437858 34.409305 -1.0067004 -1999.3909 0 1638000 -1999.3909 -1999.3909 0.17424535 -0.05483885 0.25517497 0.32239993 -1999.3909 0 1638031 -1999.3909 -1999.3909 -0.60582073 -0.094404242 -0.90333231 -0.81972563 -1999.3909 0 Loop time of 1.33032 on 1 procs for 529 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.32208997 -1999.39094603 -1999.39094603 Force two-norm initial, final = 15.5774 0.000919201 Force max component initial, final = 14.1903 0.000649781 Final line search alpha, max atom move = 1 0.000649781 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97011 | 0.97011 | 0.97011 | 0.0 | 72.92 Neigh | 0.21095 | 0.21095 | 0.21095 | 0.0 | 15.86 Comm | 0.052049 | 0.052049 | 0.052049 | 0.0 | 3.91 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.05 Other | | 0.09644 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 158 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638031 -1998.4209 -1998.4209 6886.0231 -3339.4643 3907.0279 20090.506 -1998.4209 0 1638100 -1998.4881 -1998.4881 -1561.1992 -2316.5004 -1773.2103 -593.88692 -1998.4881 0 1638200 -1998.4894 -1998.4894 -28.418354 -59.892318 -119.682 94.319261 -1998.4894 0 1638300 -1998.4895 -1998.4895 10.517176 4.7141429 7.8442116 18.993173 -1998.4895 0 1638400 -1998.4895 -1998.4895 1.099248 3.4749767 0.00032039955 -0.17755319 -1998.4895 0 1638500 -1998.4895 -1998.4895 -0.56234224 -0.87463273 1.4087086 -2.2211026 -1998.4895 0 1638600 -1998.4895 -1998.4895 0.15827062 0.18201203 0.17697018 0.11582966 -1998.4895 0 1638700 -1998.4895 -1998.4895 9.5357312e-05 0.00035095844 0.0003661308 -0.00043101731 -1998.4895 0 1638800 -1998.4895 -1998.4895 1.9181061e-06 1.9644212e-06 2.9396363e-06 8.5026086e-07 -1998.4895 0 1638819 -1998.4895 -1998.4895 -7.6285265e-08 -4.3332629e-08 -2.1083339e-08 -1.6443983e-07 -1998.4895 0 Loop time of 2.07129 on 1 procs for 788 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 = -1998.42089593 -1998.48949944 -1998.48949944 Force two-norm initial, final = 15.6842 1.50167e-10 Force max component initial, final = 14.4527 1.18289e-10 Final line search alpha, max atom move = 1 1.18289e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6313 | 1.6313 | 1.6313 | 0.0 | 78.76 Neigh | 0.18989 | 0.18989 | 0.18989 | 0.0 | 9.17 Comm | 0.059117 | 0.059117 | 0.059117 | 0.0 | 2.85 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.04 Other | | 0.1899 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 159 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638819 -1997.6202 -1997.6202 6120.0669 -2952.2363 3321.2862 17991.151 -1997.6202 0 1638900 -1997.6746 -1997.6746 -1885.1623 -3293.2896 -2503.0848 140.88758 -1997.6746 0 1639000 -1997.6761 -1997.6761 16.627729 2.4329172 25.958531 21.491738 -1997.6761 0 1639100 -1997.6761 -1997.6761 -1.4258927 -15.549021 2.2359523 9.0353903 -1997.6761 0 1639200 -1997.6761 -1997.6761 1.0807223 3.5204868 4.575194 -4.8535139 -1997.6761 0 1639300 -1997.6761 -1997.6761 -0.17604122 -0.81045383 0.47112674 -0.18879658 -1997.6761 0 1639400 -1997.6761 -1997.6761 0.19972156 0.50686267 1.0279265 -0.93562448 -1997.6761 0 1639500 -1997.6761 -1997.6761 0.089154773 0.050644897 0.16743952 0.049379905 -1997.6761 0 1639600 -1997.6761 -1997.6761 0.0055192868 0.0055514117 0.0027474283 0.0082590205 -1997.6761 0 1639642 -1997.6761 -1997.6761 1.0855844e-05 0.0019659366 -0.00080181513 -0.001131554 -1997.6761 0 Loop time of 2.0471 on 1 procs for 823 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 = -1997.62020348 -1997.67613027 -1997.67613027 Force two-norm initial, final = 14.0303 2.38648e-06 Force max component initial, final = 12.9468 1.41529e-06 Final line search alpha, max atom move = 1 1.41529e-06 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.556 | 1.556 | 1.556 | 0.0 | 76.01 Neigh | 0.23275 | 0.23275 | 0.23275 | 0.0 | 11.37 Comm | 0.058764 | 0.058764 | 0.058764 | 0.0 | 2.87 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.04 Other | | 0.1985 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 156 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639642 -1996.9535 -1996.9535 5207.5242 -2256.8569 2682.2381 15197.192 -1996.9535 0 1639700 -1996.9919 -1996.9919 -1144.1455 -1317.0582 -1185.4091 -929.96923 -1996.9919 0 1639800 -1996.9934 -1996.9934 -41.831939 -1.0923416 -12.40123 -112.00225 -1996.9934 0 1639900 -1996.9934 -1996.9934 4.2511038 -20.224035 28.578918 4.3984283 -1996.9934 0 1640000 -1996.9934 -1996.9934 -3.7699435 -1.8156895 -4.9746991 -4.5194419 -1996.9934 0 1640100 -1996.9934 -1996.9934 0.12600588 1.1006241 -0.75166592 0.029059504 -1996.9934 0 1640200 -1996.9934 -1996.9934 1.0996852 0.9353996 1.612791 0.75086485 -1996.9934 0 1640300 -1996.9934 -1996.9934 0.13416547 0.83899716 -0.15429745 -0.28220329 -1996.9934 0 1640400 -1996.9934 -1996.9934 0.0082909254 0.013168497 0.011063672 0.00064060794 -1996.9934 0 1640460 -1996.9934 -1996.9934 0.0021358514 0.00096780467 0.0033334356 0.0021063139 -1996.9934 0 Loop time of 3.33736 on 1 procs for 818 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 = -1996.95349968 -1996.9933737 -1996.9933737 Force two-norm initial, final = 11.8041 3.44509e-06 Force max component initial, final = 10.9396 2.40013e-06 Final line search alpha, max atom move = 1 2.40013e-06 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4451 | 2.4451 | 2.4451 | 0.0 | 73.26 Neigh | 0.42161 | 0.42161 | 0.42161 | 0.0 | 12.63 Comm | 0.17618 | 0.17618 | 0.17618 | 0.0 | 5.28 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.03 Other | | 0.2932 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 182 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 : 1640460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640460 -1996.4385 -1996.4385 3847.4742 -1866.7136 1912.6215 11496.515 -1996.4385 0 1640500 -1996.4612 -1996.4612 161.21471 384.01851 110.80894 -11.183318 -1996.4612 0 1640600 -1996.4626 -1996.4626 18.942199 -0.61783712 26.806297 30.638138 -1996.4626 0 1640700 -1996.4626 -1996.4626 4.9795114 -0.27865367 17.272336 -2.0551485 -1996.4626 0 1640800 -1996.4626 -1996.4626 6.8215509 7.8047759 18.830269 -6.170392 -1996.4626 0 1640900 -1996.4626 -1996.4626 -0.031561944 -0.043443342 -0.32251426 0.27127177 -1996.4626 0 1640999 -1996.4626 -1996.4626 -0.0036313453 0.0099566051 0.0047435413 -0.025594182 -1996.4626 0 Loop time of 2.36862 on 1 procs for 539 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 = -1996.43852593 -1996.46264714 -1996.46264714 Force two-norm initial, final = 8.94974 2.49569e-05 Force max component initial, final = 8.27795 1.84286e-05 Final line search alpha, max atom move = 1 1.84286e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6728 | 1.6728 | 1.6728 | 0.0 | 70.62 Neigh | 0.42646 | 0.42646 | 0.42646 | 0.0 | 18.00 Comm | 0.077065 | 0.077065 | 0.077065 | 0.0 | 3.25 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.03 Other | | 0.1914 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 174 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 : 1640999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640999 -1996.0828 -1996.0828 2615.4292 -1380.0212 1330.2492 7896.0596 -1996.0828 0 1641000 -1996.0835 -1996.0835 -1898.2403 -2362.8687 -1717.9924 -1613.8599 -1996.0835 0 1641100 -1996.0942 -1996.0942 34.991382 46.197064 29.953811 28.823271 -1996.0942 0 1641200 -1996.0944 -1996.0944 -3.2216971 -2.5653405 -3.6632546 -3.4364961 -1996.0944 0 1641300 -1996.0944 -1996.0944 6.3808475 8.3333675 -5.3860241 16.195199 -1996.0944 0 1641400 -1996.0944 -1996.0944 0.090362225 1.2017293 -0.063181079 -0.86746153 -1996.0944 0 1641500 -1996.0944 -1996.0944 0.0020354526 -0.0035121727 0.0069061659 0.0027123646 -1996.0944 0 1641600 -1996.0944 -1996.0944 0.00017395569 0.00070416771 0.0004488822 -0.00063118284 -1996.0944 0 1641700 -1996.0944 -1996.0944 4.4491252e-05 6.9571115e-05 3.4666152e-05 2.9236491e-05 -1996.0944 0 1641800 -1996.0944 -1996.0944 3.8923273e-07 1.225797e-08 1.1611037e-07 1.0393298e-06 -1996.0944 0 1641900 -1996.0944 -1996.0944 -1.9348858e-08 -1.4645714e-09 -6.3409805e-08 6.8278023e-09 -1996.0944 0 1641933 -1996.0944 -1996.0944 -1.3411143e-07 -2.2282033e-07 -1.2213108e-07 -5.7382876e-08 -1996.0944 0 Loop time of 3.55445 on 1 procs for 934 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 = -1996.08284562 -1996.0943571 -1996.0943571 Force two-norm initial, final = 6.16273 1.91102e-10 Force max component initial, final = 5.68669 1.60501e-10 Final line search alpha, max atom move = 1 1.60501e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7167 | 2.7167 | 2.7167 | 0.0 | 76.43 Neigh | 0.33137 | 0.33137 | 0.33137 | 0.0 | 9.32 Comm | 0.15734 | 0.15734 | 0.15734 | 0.0 | 4.43 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.03 Other | | 0.3475 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641933 -1995.8891 -1995.8891 1524.865 -645.04234 728.23548 4491.4019 -1995.8891 0 1642000 -1995.8926 -1995.8926 -131.24427 -214.73417 101.17745 -280.17609 -1995.8926 0 1642100 -1995.8926 -1995.8926 -12.814956 -12.620506 -28.466868 2.6425078 -1995.8926 0 1642200 -1995.8926 -1995.8926 1.3650673 0.34180754 4.3237944 -0.57039993 -1995.8926 0 1642300 -1995.8926 -1995.8926 -0.069283351 -0.65172637 0.064311696 0.37956462 -1995.8926 0 1642400 -1995.8926 -1995.8926 0.51898383 0.94496643 0.31715196 0.2948331 -1995.8926 0 1642500 -1995.8926 -1995.8926 -0.0013131973 -0.0039552506 -0.031074568 0.031090227 -1995.8926 0 1642600 -1995.8926 -1995.8926 -0.016521596 -0.016843081 1.3350818e-05 -0.032735056 -1995.8926 0 1642700 -1995.8926 -1995.8926 -9.5484377e-08 -3.2117414e-05 1.4728413e-05 1.7102548e-05 -1995.8926 0 1642800 -1995.8926 -1995.8926 -6.4362333e-08 3.9237351e-08 -3.807904e-08 -1.9424531e-07 -1995.8926 0 1642877 -1995.8926 -1995.8926 2.7035774e-08 1.203777e-08 1.3499437e-08 5.5570113e-08 -1995.8926 0 Loop time of 3.57938 on 1 procs for 944 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 = -1995.88905335 -1995.89264187 -1995.89264187 Force two-norm initial, final = 3.47549 4.79989e-11 Force max component initial, final = 3.23514 4.00268e-11 Final line search alpha, max atom move = 1 4.00268e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7598 | 2.7598 | 2.7598 | 0.0 | 77.10 Neigh | 0.25936 | 0.25936 | 0.25936 | 0.0 | 7.25 Comm | 0.18449 | 0.18449 | 0.18449 | 0.0 | 5.15 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.03 Other | | 0.3744 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 126 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642877 -1995.8572 -1995.8572 268.83414 -123.49111 129.53584 800.45771 -1995.8572 0 1642900 -1995.8573 -1995.8573 8.5085884 -11.270892 20.896056 15.900601 -1995.8573 0 1643000 -1995.8573 -1995.8573 -0.14287057 9.9990504 6.8310939 -17.258756 -1995.8573 0 1643100 -1995.8573 -1995.8573 -0.73118016 -1.1337409 -0.17533197 -0.88446759 -1995.8573 0 1643103 -1995.8573 -1995.8573 -1.0531593 -2.0275226 -0.54025568 -0.59169963 -1995.8573 0 Loop time of 0.976997 on 1 procs for 226 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 = -1995.85716005 -1995.85727837 -1995.85727837 Force two-norm initial, final = 0.621128 0.00161815 Force max component initial, final = 0.576616 0.00146057 Final line search alpha, max atom move = 1 0.00146057 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73781 | 0.73781 | 0.73781 | 0.0 | 75.52 Neigh | 0.11195 | 0.11195 | 0.11195 | 0.0 | 11.46 Comm | 0.05171 | 0.05171 | 0.05171 | 0.0 | 5.29 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.03 Other | | 0.07515 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 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 : 1643103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643103 -1995.987 -1995.987 -982.4256 401.43795 -471.28453 -2877.4302 -1995.987 0 1643200 -1995.9884 -1995.9884 165.58403 382.18885 39.858813 74.704439 -1995.9884 0 1643300 -1995.9885 -1995.9885 -1.1571907 0.40535162 -3.2289062 -0.64801767 -1995.9885 0 1643400 -1995.9885 -1995.9885 -1.9384808 1.9441031 -7.2817202 -0.47782519 -1995.9885 0 1643500 -1995.9885 -1995.9885 0.030987549 0.02982605 0.039973583 0.023163013 -1995.9885 0 1643600 -1995.9885 -1995.9885 -0.00045652213 -0.00058856803 -0.00058011801 -0.00020088034 -1995.9885 0 1643700 -1995.9885 -1995.9885 0.00018081859 0.00018385021 0.00020755652 0.00015104904 -1995.9885 0 1643800 -1995.9885 -1995.9885 2.7649371e-07 -2.7752055e-06 5.9647363e-07 3.008213e-06 -1995.9885 0 1643815 -1995.9885 -1995.9885 -2.8214385e-07 2.3301266e-07 -3.9034737e-07 -6.8909683e-07 -1995.9885 0 Loop time of 2.81693 on 1 procs for 712 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 = -1995.98700225 -1995.98845545 -1995.98845545 Force two-norm initial, final = 2.21908 6.13296e-10 Force max component initial, final = 2.07281 4.96405e-10 Final line search alpha, max atom move = 1 4.96405e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1216 | 2.1216 | 2.1216 | 0.0 | 75.32 Neigh | 0.26877 | 0.26877 | 0.26877 | 0.0 | 9.54 Comm | 0.10043 | 0.10043 | 0.10043 | 0.0 | 3.57 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.03 Other | | 0.3251 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 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 : 1643815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643815 -1996.2788 -1996.2788 -1945.2799 1129.7639 -981.26565 -5984.3378 -1996.2788 0 1643900 -1996.2858 -1996.2858 -145.97989 -79.986589 -177.63534 -180.31773 -1996.2858 0 1644000 -1996.2859 -1996.2859 3.3252998 -16.527848 6.0391588 20.464589 -1996.2859 0 1644100 -1996.2859 -1996.2859 0.41547563 1.5344575 -6.8237136 6.535683 -1996.2859 0 1644200 -1996.2859 -1996.2859 0.10306614 -0.31099384 0.020048471 0.6001438 -1996.2859 0 1644300 -1996.2859 -1996.2859 -0.037145567 -0.094300461 -0.028223407 0.011087169 -1996.2859 0 1644400 -1996.2859 -1996.2859 -0.00055658559 0.0051695802 -0.0031198112 -0.0037195259 -1996.2859 0 1644500 -1996.2859 -1996.2859 0.00011061538 0.00013933832 1.0127489e-05 0.00018238034 -1996.2859 0 1644600 -1996.2859 -1996.2859 -6.4610677e-07 -2.3271876e-07 -1.0753318e-06 -6.3026976e-07 -1996.2859 0 1644638 -1996.2859 -1996.2859 -1.7771952e-08 -1.4181679e-07 -6.5103579e-08 1.5360451e-07 -1996.2859 0 Loop time of 3.33904 on 1 procs for 823 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 = -1996.2787698 -1996.28588145 -1996.28588145 Force two-norm initial, final = 4.67832 1.97453e-10 Force max component initial, final = 4.31069 1.10647e-10 Final line search alpha, max atom move = 1 1.10647e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6346 | 2.6346 | 2.6346 | 0.0 | 78.90 Neigh | 0.38557 | 0.38557 | 0.38557 | 0.0 | 11.55 Comm | 0.077141 | 0.077141 | 0.077141 | 0.0 | 2.31 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.03 Other | | 0.2404 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 148 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644638 -1996.7304 -1996.7304 -3188.217 1390.393 -1510.921 -9444.1229 -1996.7304 0 1644700 -1996.7472 -1996.7472 -22.845979 55.452058 -59.299742 -64.690252 -1996.7472 0 1644800 -1996.7477 -1996.7477 1.7442839 49.080322 -33.284616 -10.562855 -1996.7477 0 1644900 -1996.7477 -1996.7477 -12.695561 -4.8393468 -3.6367695 -29.610566 -1996.7477 0 1645000 -1996.7477 -1996.7477 1.3741914 0.62628288 1.7607589 1.7355326 -1996.7477 0 1645100 -1996.7477 -1996.7477 -0.67180463 -1.6290949 0.070751666 -0.45707067 -1996.7477 0 1645200 -1996.7477 -1996.7477 0.0097589351 0.0061581046 -0.029397447 0.052516148 -1996.7477 0 1645300 -1996.7477 -1996.7477 0.0081765573 0.018078946 -0.00085903542 0.0073097611 -1996.7477 0 1645400 -1996.7477 -1996.7477 -8.867379e-07 1.4613037e-05 -2.2125164e-05 4.8519141e-06 -1996.7477 0 1645499 -1996.7477 -1996.7477 -2.0352564e-08 1.5095447e-08 -7.011028e-08 -6.0428592e-09 -1996.7477 0 Loop time of 3.50156 on 1 procs for 861 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 = -1996.73043007 -1996.74765795 -1996.74765795 Force two-norm initial, final = 7.31467 7.03129e-11 Force max component initial, final = 6.8021 5.04883e-11 Final line search alpha, max atom move = 1 5.04883e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6242 | 2.6242 | 2.6242 | 0.0 | 74.94 Neigh | 0.41198 | 0.41198 | 0.41198 | 0.0 | 11.77 Comm | 0.14419 | 0.14419 | 0.14419 | 0.0 | 4.12 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.03 Other | | 0.3199 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 156 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645499 -1997.3365 -1997.3365 -4185.7632 1950.4024 -2038.0207 -12469.671 -1997.3365 0 1645500 -1997.3381 -1997.3381 2147.2052 3549.7931 2199.7903 692.03216 -1997.3381 0 1645600 -1997.3668 -1997.3668 -300.48067 -278.32118 -712.11824 88.997399 -1997.3668 0 1645700 -1997.367 -1997.367 -6.9553069 16.636654 -23.81979 -13.682785 -1997.367 0 1645800 -1997.367 -1997.367 -14.32607 -18.78342 -0.072040399 -24.122751 -1997.367 0 1645900 -1997.367 -1997.367 -0.42860315 0.32760838 -0.54139619 -1.0720216 -1997.367 0 1646000 -1997.367 -1997.367 0.36750045 1.1762589 0.45461333 -0.52837091 -1997.367 0 1646071 -1997.367 -1997.367 -0.42263661 -0.10677949 -0.23119039 -0.92993994 -1997.367 0 Loop time of 2.42383 on 1 procs for 572 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 = -1997.33651961 -1997.36697536 -1997.36697536 Force two-norm initial, final = 9.67297 0.00077908 Force max component initial, final = 8.97959 0.000669678 Final line search alpha, max atom move = 1 0.000669678 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6892 | 1.6892 | 1.6892 | 0.0 | 69.69 Neigh | 0.37445 | 0.37445 | 0.37445 | 0.0 | 15.45 Comm | 0.09033 | 0.09033 | 0.09033 | 0.0 | 3.73 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.03 Other | | 0.269 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 160 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646071 -1998.0829 -1998.0829 -5129.9394 2324.7441 -2667.9626 -15046.6 -1998.0829 0 1646100 -1998.1238 -1998.1238 633.00594 2839.7452 67.886113 -1008.6135 -1998.1238 0 1646200 -1998.1281 -1998.1281 37.704275 21.129203 13.626571 78.357052 -1998.1281 0 1646300 -1998.1282 -1998.1282 -22.584497 -49.664216 -14.719243 -3.3700317 -1998.1282 0 1646400 -1998.1282 -1998.1282 38.650189 64.386809 13.079012 38.484746 -1998.1282 0 1646500 -1998.1282 -1998.1282 -0.61482668 -0.95970966 -0.32948987 -0.55528051 -1998.1282 0 1646600 -1998.1282 -1998.1282 0.018340608 0.0156828 0.0099448382 0.029394185 -1998.1282 0 1646700 -1998.1282 -1998.1282 -0.0002028201 0.00013243841 0.00088696209 -0.0016278608 -1998.1282 0 1646800 -1998.1282 -1998.1282 1.5824544e-05 -0.00018466391 -4.1408463e-05 0.00027354601 -1998.1282 0 1646900 -1998.1282 -1998.1282 -1.4174971e-06 -1.7111123e-06 -1.0769304e-06 -1.4644487e-06 -1998.1282 0 1646959 -1998.1282 -1998.1282 1.4126346e-07 3.1079876e-07 2.1202039e-07 -9.9028788e-08 -1998.1282 0 Loop time of 3.79034 on 1 procs for 888 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 = -1998.08294641 -1998.12817552 -1998.12817552 Force two-norm initial, final = 11.6957 3.55063e-10 Force max component initial, final = 10.8327 2.23675e-10 Final line search alpha, max atom move = 1 2.23675e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.777 | 2.777 | 2.777 | 0.0 | 73.26 Neigh | 0.54769 | 0.54769 | 0.54769 | 0.0 | 14.45 Comm | 0.16136 | 0.16136 | 0.16136 | 0.0 | 4.26 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.03 Other | | 0.303 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62482 ave 62482 max 62482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62482 Ave neighs/atom = 538.638 Neighbor list builds = 238 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646959 -1998.9412 -1998.9412 -5812.9152 2735.8826 -3210.3226 -16964.306 -1998.9412 0 1647000 -1998.9972 -1998.9972 96.394582 145.03143 277.83081 -133.6785 -1998.9972 0 1647100 -1998.9996 -1998.9996 101.66495 109.22036 134.24117 61.533334 -1998.9996 0 1647200 -1998.9997 -1998.9997 7.0569673 10.244335 -4.9768472 15.903414 -1998.9997 0 1647300 -1998.9997 -1998.9997 -6.318516 -0.83413862 -9.672339 -8.4490704 -1998.9997 0 1647400 -1998.9997 -1998.9997 4.9504302 8.9720891 1.1640682 4.7151332 -1998.9997 0 1647500 -1998.9997 -1998.9997 -1.135857 -2.4395617 -1.2745928 0.3065835 -1998.9997 0 1647600 -1998.9997 -1998.9997 0.26233723 0.62350478 0.189136 -0.025629077 -1998.9997 0 1647700 -1998.9997 -1998.9997 0.028178943 0.039126607 0.022221397 0.023188824 -1998.9997 0 1647800 -1998.9997 -1998.9997 0.00039591268 0.0016601956 -0.00016713281 -0.00030532478 -1998.9997 0 1647900 -1998.9997 -1998.9997 2.7443364e-05 4.2047392e-05 1.8855126e-05 2.1427574e-05 -1998.9997 0 1647939 -1998.9997 -1998.9997 -4.6513982e-05 -7.8319713e-05 -3.7940814e-05 -2.3281418e-05 -1998.9997 0 Loop time of 3.92393 on 1 procs for 980 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 = -1998.94115127 -1998.99966087 -1998.99966087 Force two-norm initial, final = 13.2238 6.52493e-08 Force max component initial, final = 12.2097 5.63446e-08 Final line search alpha, max atom move = 1 5.63446e-08 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9091 | 2.9091 | 2.9091 | 0.0 | 74.14 Neigh | 0.45865 | 0.45865 | 0.45865 | 0.0 | 11.69 Comm | 0.11983 | 0.11983 | 0.11983 | 0.0 | 3.05 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.03 Other | | 0.4349 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 174 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647939 -1999.8585 -1999.8585 -5973.7902 3224.6749 -3590.2989 -17555.747 -1999.8585 0 1648000 -1999.9207 -1999.9207 232.763 289.07986 -340.52407 749.7332 -1999.9207 0 1648100 -1999.9226 -1999.9226 249.61197 -47.994597 981.06109 -184.23059 -1999.9226 0 1648200 -1999.9227 -1999.9227 7.0176126 -8.920416 6.7608095 23.212444 -1999.9227 0 1648300 -1999.9227 -1999.9227 -2.5544329 -3.3034896 -3.0070392 -1.3527698 -1999.9227 0 1648400 -1999.9227 -1999.9227 0.22057238 -0.15298447 0.33336221 0.4813394 -1999.9227 0 1648500 -1999.9227 -1999.9227 0.0093742246 -0.08714142 0.011474549 0.10378954 -1999.9227 0 1648600 -1999.9227 -1999.9227 -0.00012321864 -0.00093065641 0.00032733211 0.00023366839 -1999.9227 0 1648700 -1999.9227 -1999.9227 -8.6863191e-05 -0.00012073012 -0.00017514343 3.5283973e-05 -1999.9227 0 1648710 -1999.9227 -1999.9227 -1.2426297e-06 -1.6922214e-06 -2.569116e-06 5.3344844e-07 -1999.9227 0 Loop time of 3.18782 on 1 procs for 771 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 = -1999.85846287 -1999.92265747 -1999.92265747 Force two-norm initial, final = 13.7786 2.53696e-09 Force max component initial, final = 12.6312 1.84799e-09 Final line search alpha, max atom move = 1 1.84799e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2697 | 2.2697 | 2.2697 | 0.0 | 71.20 Neigh | 0.48896 | 0.48896 | 0.48896 | 0.0 | 15.34 Comm | 0.16015 | 0.16015 | 0.16015 | 0.0 | 5.02 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.03 Other | | 0.2678 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 181 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648710 -2000.7361 -2000.7361 -5610.5673 3504.4139 -3913.1349 -16422.981 -2000.7361 0 1648800 -2000.7923 -2000.7923 -797.85329 -1072.1555 -1265.6058 -55.798506 -2000.7923 0 1648900 -2000.7931 -2000.7931 -48.895862 -30.696808 -20.894317 -95.09646 -2000.7931 0 1649000 -2000.7931 -2000.7931 70.647202 100.69284 55.868008 55.380756 -2000.7931 0 1649100 -2000.7931 -2000.7931 3.2501503 21.044995 -17.991887 6.6973434 -2000.7931 0 1649200 -2000.7931 -2000.7931 -0.044880725 -1.2523368 0.34614022 0.7715544 -2000.7931 0 1649300 -2000.7931 -2000.7931 4.5990367e-05 0.02139641 -0.0058533667 -0.015405072 -2000.7931 0 1649400 -2000.7931 -2000.7931 -0.00069538943 -0.0013282703 -0.0016441724 0.00088627443 -2000.7931 0 1649500 -2000.7931 -2000.7931 3.0504374e-07 4.8596983e-07 1.823034e-07 2.46858e-07 -2000.7931 0 1649552 -2000.7931 -2000.7931 -5.3660646e-09 2.716009e-08 -3.2030687e-09 -4.0055215e-08 -2000.7931 0 Loop time of 3.49958 on 1 procs for 842 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 = -2000.73609777 -2000.79311244 -2000.79311244 Force two-norm initial, final = 13.0419 7.42649e-11 Force max component initial, final = 11.8122 2.88117e-11 Final line search alpha, max atom move = 1 2.88117e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5496 | 2.5496 | 2.5496 | 0.0 | 72.86 Neigh | 0.45896 | 0.45896 | 0.45896 | 0.0 | 13.11 Comm | 0.13739 | 0.13739 | 0.13739 | 0.0 | 3.93 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.03 Other | | 0.3524 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 202 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649552 -2001.4273 -2001.4273 -4332.2943 3671.32 -3974.2772 -12693.926 -2001.4273 0 1649600 -2001.46 -2001.46 -135.70933 -232.0332 -18.996158 -156.09863 -2001.46 0 1649700 -2001.4614 -2001.4614 38.990798 -8.550149 67.95273 57.569814 -2001.4614 0 1649800 -2001.4614 -2001.4614 24.669969 14.233975 38.001485 21.774445 -2001.4614 0 1649900 -2001.4614 -2001.4614 -0.31761007 -0.52383057 -0.36421034 -0.064789303 -2001.4614 0 1650000 -2001.4614 -2001.4614 0.54897283 1.6834158 -0.53557504 0.49907775 -2001.4614 0 1650100 -2001.4614 -2001.4614 0.04501933 0.46312799 -0.35672986 0.028659859 -2001.4614 0 1650200 -2001.4614 -2001.4614 -0.073015946 0.24168246 -0.29565918 -0.16507112 -2001.4614 0 1650300 -2001.4614 -2001.4614 0.0042122273 0.0069971426 0.00072500205 0.0049145372 -2001.4614 0 1650400 -2001.4614 -2001.4614 -6.17239e-06 -5.0071933e-06 -6.0719612e-06 -7.4380156e-06 -2001.4614 0 1650500 -2001.4614 -2001.4614 -3.750472e-07 -1.6999071e-07 -3.0794281e-07 -6.4720808e-07 -2001.4614 0 1650510 -2001.4614 -2001.4614 -2.7631181e-07 4.7682408e-09 -5.1924988e-07 -3.1445379e-07 -2001.4614 0 Loop time of 3.79981 on 1 procs for 958 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 = -2001.42728247 -2001.46144459 -2001.46144459 Force two-norm initial, final = 10.4092 4.60416e-10 Force max component initial, final = 9.12732 3.73319e-10 Final line search alpha, max atom move = 1 3.73319e-10 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8387 | 2.8387 | 2.8387 | 0.0 | 74.71 Neigh | 0.35914 | 0.35914 | 0.35914 | 0.0 | 9.45 Comm | 0.14523 | 0.14523 | 0.14523 | 0.0 | 3.82 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.03 Other | | 0.4553 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 154 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650510 -2001.7451 -2001.7451 -1873.9908 3752.9831 -3632.8094 -5742.1463 -2001.7451 0 1650600 -2001.7522 -2001.7522 -25.315692 -54.608749 -59.950633 38.612306 -2001.7522 0 1650700 -2001.7523 -2001.7523 -22.249093 -3.4632765 -26.843528 -36.440475 -2001.7523 0 1650800 -2001.7523 -2001.7523 -3.0760441 -3.7752477 1.1278877 -6.5807724 -2001.7523 0 1650900 -2001.7523 -2001.7523 -1.8404352 0.72542132 -3.4719744 -2.7747526 -2001.7523 0 1651000 -2001.7523 -2001.7523 0.013575891 0.0014843977 0.0086134955 0.03062978 -2001.7523 0 1651100 -2001.7523 -2001.7523 -0.031536458 -0.023647016 -0.045333634 -0.025628725 -2001.7523 0 1651200 -2001.7523 -2001.7523 0.00049563212 0.00044879775 0.0015729132 -0.00053481461 -2001.7523 0 1651208 -2001.7523 -2001.7523 0.00043296701 0.0016144053 0.0043778887 -0.0046933929 -2001.7523 0 Loop time of 2.91335 on 1 procs for 698 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 = -2001.74509779 -2001.75229107 -2001.75229107 Force two-norm initial, final = 5.76179 6.58974e-06 Force max component initial, final = 4.12785 3.37406e-06 Final line search alpha, max atom move = 1 3.37406e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9922 | 1.9922 | 1.9922 | 0.0 | 68.38 Neigh | 0.3598 | 0.3598 | 0.3598 | 0.0 | 12.35 Comm | 0.21999 | 0.21999 | 0.21999 | 0.0 | 7.55 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.03 Other | | 0.3403 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 136 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 : 1651208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651208 -2001.5326 -2001.5326 1514.8235 3457.4154 -2967.6198 4054.675 -2001.5326 0 1651300 -2001.536 -2001.536 -24.428504 -36.833441 -5.8938709 -30.558199 -2001.536 0 1651400 -2001.536 -2001.536 -3.3136047 -13.468579 5.7432657 -2.2155011 -2001.536 0 1651500 -2001.536 -2001.536 8.4323444 10.008077 5.5652752 9.7236806 -2001.536 0 1651600 -2001.536 -2001.536 -1.8142688 0.86487546 -2.6625781 -3.6451038 -2001.536 0 1651700 -2001.536 -2001.536 -0.00013460633 -0.0013261337 -0.0094422786 0.010364593 -2001.536 0 1651800 -2001.536 -2001.536 7.5933207e-05 -0.00032208926 0.00097761185 -0.00042772297 -2001.536 0 1651900 -2001.536 -2001.536 2.8209062e-05 2.6508714e-05 2.6816358e-05 3.1302114e-05 -2001.536 0 1652000 -2001.536 -2001.536 -5.3356285e-08 -7.4947731e-08 -8.7832624e-08 2.7114997e-09 -2001.536 0 1652003 -2001.536 -2001.536 9.0714112e-08 -6.4561161e-09 2.9105025e-07 -1.2451798e-08 -2001.536 0 Loop time of 3.03265 on 1 procs for 795 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 = -2001.53255658 -2001.53598566 -2001.53598566 Force two-norm initial, final = 4.50093 2.22218e-10 Force max component initial, final = 2.91451 2.09244e-10 Final line search alpha, max atom move = 1 2.09244e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4352 | 2.4352 | 2.4352 | 0.0 | 80.30 Neigh | 0.19587 | 0.19587 | 0.19587 | 0.0 | 6.46 Comm | 0.088097 | 0.088097 | 0.088097 | 0.0 | 2.90 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.01 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.03 Other | | 0.3121 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 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 : 1652003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652003 -2000.7658 -2000.7658 5367.8617 2909.8173 -1836.8458 15030.614 -2000.7658 0 1652100 -2000.807 -2000.807 361.18806 258.05376 -833.77136 1659.2818 -2000.807 0 1652200 -2000.8073 -2000.8073 -6.9664083 4.2425071 -18.051165 -7.0905672 -2000.8073 0 1652300 -2000.8073 -2000.8073 -2.8923442 0.47533275 -20.069637 10.917272 -2000.8073 0 1652400 -2000.8073 -2000.8073 0.6921113 0.97234528 0.87849432 0.2254943 -2000.8073 0 1652500 -2000.8073 -2000.8073 -0.056629767 0.058359964 -0.080829067 -0.1474202 -2000.8073 0 1652600 -2000.8073 -2000.8073 -0.014638437 -0.012155369 -0.026060163 -0.0056997802 -2000.8073 0 1652700 -2000.8073 -2000.8073 -0.0036050998 -0.0070572911 -0.0020589252 -0.001699083 -2000.8073 0 1652800 -2000.8073 -2000.8073 2.7799345e-06 6.5420485e-07 1.0971141e-05 -3.2855425e-06 -2000.8073 0 1652896 -2000.8073 -2000.8073 5.6958454e-08 6.1282547e-08 -2.7725023e-08 1.3731784e-07 -2000.8073 0 Loop time of 3.64637 on 1 procs for 893 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 = -2000.76575494 -2000.80729789 -2000.80729789 Force two-norm initial, final = 11.6966 1.12874e-10 Force max component initial, final = 10.8048 9.87057e-11 Final line search alpha, max atom move = 1 9.87057e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.786 | 2.786 | 2.786 | 0.0 | 76.40 Neigh | 0.36229 | 0.36229 | 0.36229 | 0.0 | 9.94 Comm | 0.1611 | 0.1611 | 0.1611 | 0.0 | 4.42 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.03 Other | | 0.3357 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 162 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652896 -1999.5884 -1999.5884 8377.1635 1838.2011 -843.35201 24136.641 -1999.5884 0 1652900 -1999.6294 -1999.6294 -22454.477 -33647.452 -35193.581 1477.6012 -1999.6294 0 1653000 -1999.6901 -1999.6901 -539.10943 -717.24985 -1471.0695 570.99102 -1999.6901 0 1653100 -1999.6906 -1999.6906 55.987405 -60.326987 113.30701 114.98219 -1999.6906 0 1653200 -1999.6906 -1999.6906 -32.430781 -67.193364 -6.5941095 -23.504869 -1999.6906 0 1653300 -1999.6906 -1999.6906 4.1454561 2.102278 8.0897995 2.2442909 -1999.6906 0 1653400 -1999.6906 -1999.6906 -0.5389626 -0.61679437 0.0053452018 -1.0054386 -1999.6906 0 1653500 -1999.6906 -1999.6906 0.1832888 0.25257728 -0.26186695 0.55915605 -1999.6906 0 1653600 -1999.6906 -1999.6906 0.096794497 -0.71242618 -0.24253193 1.2453416 -1999.6906 0 1653700 -1999.6906 -1999.6906 -0.00034399935 0.0021933934 -0.0021397375 -0.0010856539 -1999.6906 0 1653800 -1999.6906 -1999.6906 -0.00015674348 -0.00061997026 -0.0013276183 0.0014773581 -1999.6906 0 1653900 -1999.6906 -1999.6906 -3.6662465e-05 3.1526411e-05 -8.5664252e-05 -5.5849554e-05 -1999.6906 0 1653931 -1999.6906 -1999.6906 2.2724999e-06 5.8034631e-06 -2.8432518e-07 1.2983617e-06 -1999.6906 0 Loop time of 4.30632 on 1 procs for 1035 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 = -1999.5883938 -1999.69060833 -1999.69060833 Force two-norm initial, final = 18.4158 4.94857e-09 Force max component initial, final = 17.355 4.17486e-09 Final line search alpha, max atom move = 1 4.17486e-09 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9771 | 2.9771 | 2.9771 | 0.0 | 69.13 Neigh | 0.64309 | 0.64309 | 0.64309 | 0.0 | 14.93 Comm | 0.18753 | 0.18753 | 0.18753 | 0.0 | 4.35 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Modify | 0.001323 | 0.001323 | 0.001323 | 0.0 | 0.03 Other | | 0.497 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 220 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653931 -1998.2186 -1998.2186 10088.251 549.11672 -43.707574 29759.343 -1998.2186 0 1654000 -1998.3645 -1998.3645 -1889.004 -3220.7198 -790.11479 -1656.1774 -1998.3645 0 1654100 -1998.3677 -1998.3677 -9.5563019 27.271115 -131.94191 76.001888 -1998.3677 0 1654200 -1998.3677 -1998.3677 14.929899 30.344389 17.488622 -3.0433145 -1998.3677 0 1654300 -1998.3677 -1998.3677 -2.600154 -9.5756989 0.42343129 1.3518054 -1998.3677 0 1654400 -1998.3677 -1998.3677 0.83552685 1.3040066 -0.3619866 1.5645606 -1998.3677 0 1654500 -1998.3677 -1998.3677 0.047089183 0.089682082 0.043610341 0.007975126 -1998.3677 0 1654600 -1998.3677 -1998.3677 -0.041115471 -0.091541564 -0.012442491 -0.019362357 -1998.3677 0 1654700 -1998.3677 -1998.3677 0.0026518985 0.006674664 -0.00032744808 0.0016084794 -1998.3677 0 1654800 -1998.3677 -1998.3677 2.1002536e-07 -2.0292138e-07 4.751061e-07 3.5789136e-07 -1998.3677 0 1654900 -1998.3677 -1998.3677 1.814344e-07 2.0376872e-07 2.5222594e-07 8.8308537e-08 -1998.3677 0 1654920 -1998.3677 -1998.3677 1.579459e-08 -2.781086e-08 2.499043e-08 5.02042e-08 -1998.3677 0 Loop time of 4.03972 on 1 procs for 989 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 = -1998.21861055 -1998.36770333 -1998.36770333 Force two-norm initial, final = 22.6257 5.01171e-11 Force max component initial, final = 21.4063 3.61097e-11 Final line search alpha, max atom move = 1 3.61097e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0729 | 3.0729 | 3.0729 | 0.0 | 76.07 Neigh | 0.40384 | 0.40384 | 0.40384 | 0.0 | 10.00 Comm | 0.15294 | 0.15294 | 0.15294 | 0.0 | 3.79 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0012846 | 0.0012846 | 0.0012846 | 0.0 | 0.03 Other | | 0.4084 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 190 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654920 -1996.8338 -1996.8338 10669.08 -422.47507 495.63469 31934.081 -1996.8338 0 1655000 -1996.9985 -1996.9985 217.94916 69.390305 32.180662 552.27652 -1996.9985 0 1655100 -1996.9997 -1996.9997 6.3677246 1.5779991 -13.245974 30.771149 -1996.9997 0 1655200 -1996.9997 -1996.9997 -8.6047278 -13.62952 18.710886 -30.89555 -1996.9997 0 1655300 -1996.9997 -1996.9997 13.082241 14.35445 -0.92783334 25.820107 -1996.9997 0 1655400 -1996.9997 -1996.9997 -0.41929616 -0.67100697 -0.059376902 -0.52750461 -1996.9997 0 1655500 -1996.9997 -1996.9997 -0.046498265 0.093813683 -0.0010403462 -0.23226813 -1996.9997 0 1655600 -1996.9997 -1996.9997 -0.0079773572 -0.021888477 0.011757569 -0.013801163 -1996.9997 0 1655700 -1996.9997 -1996.9997 2.9555689e-06 -3.8505458e-05 4.4742058e-05 2.6301065e-06 -1996.9997 0 1655800 -1996.9997 -1996.9997 -7.8877487e-09 1.4226269e-08 -3.5510368e-08 -2.3791469e-09 -1996.9997 0 1655801 -1996.9997 -1996.9997 5.4108383e-08 5.054243e-08 5.7506077e-08 5.4276641e-08 -1996.9997 0 Loop time of 3.70715 on 1 procs for 881 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 = -1996.83381762 -1996.99969265 -1996.99969265 Force two-norm initial, final = 24.251 7.29171e-11 Force max component initial, final = 22.9818 4.14042e-11 Final line search alpha, max atom move = 1 4.14042e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6954 | 2.6954 | 2.6954 | 0.0 | 72.71 Neigh | 0.45311 | 0.45311 | 0.45311 | 0.0 | 12.22 Comm | 0.183 | 0.183 | 0.183 | 0.0 | 4.94 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.016771 | 0.016771 | 0.016771 | 0.0 | 0.45 Other | | 0.3586 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 211 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655801 -1995.5368 -1995.5368 10335.6 -1030.9994 731.70478 31306.096 -1995.5368 0 1655900 -1995.6921 -1995.6921 -340.60484 -683.5766 -311.00286 -27.235064 -1995.6921 0 1656000 -1995.6932 -1995.6932 -340.78457 -372.35935 -298.99934 -350.99502 -1995.6932 0 1656100 -1995.6933 -1995.6933 -3.5353254 -2.1771465 -0.48446546 -7.9443643 -1995.6933 0 1656200 -1995.6933 -1995.6933 -2.8710264 -1.447747 -2.4782931 -4.6870392 -1995.6933 0 1656300 -1995.6933 -1995.6933 -3.4314555 4.6183451 4.9930914 -19.905803 -1995.6933 0 1656400 -1995.6933 -1995.6933 0.41581058 1.3549619 0.29778969 -0.40531989 -1995.6933 0 1656500 -1995.6933 -1995.6933 -0.00025472219 -0.00044338308 0.00027175215 -0.00059253564 -1995.6933 0 1656600 -1995.6933 -1995.6933 -3.2181374e-08 -2.4262102e-07 3.8943477e-07 -2.4335788e-07 -1995.6933 0 1656664 -1995.6933 -1995.6933 -1.3033374e-07 -3.8845198e-07 1.1926677e-07 -1.21816e-07 -1995.6933 0 Loop time of 3.44161 on 1 procs for 863 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 = -1995.5367734 -1995.69325911 -1995.69325911 Force two-norm initial, final = 23.7625 3.11961e-10 Force max component initial, final = 22.5416 2.79877e-10 Final line search alpha, max atom move = 1 2.79877e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4249 | 2.4249 | 2.4249 | 0.0 | 70.46 Neigh | 0.46 | 0.46 | 0.46 | 0.0 | 13.37 Comm | 0.15347 | 0.15347 | 0.15347 | 0.0 | 4.46 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.03 Other | | 0.402 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 168 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656664 -1994.3766 -1994.3766 9505.6752 -1420.5016 805.29545 29132.232 -1994.3766 0 1656700 -1994.5014 -1994.5014 1318.7426 1983.6131 1532.8821 439.73268 -1994.5014 0 1656800 -1994.5098 -1994.5098 -142.16795 196.77605 -299.5406 -323.7393 -1994.5098 0 1656900 -1994.51 -1994.51 3.2243507 -7.286946 1.3779848 15.582013 -1994.51 0 1657000 -1994.51 -1994.51 20.262675 5.459501 27.64402 27.684506 -1994.51 0 1657100 -1994.51 -1994.51 -0.26058722 0.70651186 -1.2514525 -0.23682104 -1994.51 0 1657200 -1994.51 -1994.51 0.064275503 0.20968163 0.29628298 -0.3131381 -1994.51 0 1657300 -1994.51 -1994.51 0.067610163 0.017629079 -0.29847565 0.48367706 -1994.51 0 1657400 -1994.51 -1994.51 -0.00041780772 0.0028227025 0.0073059888 -0.011382114 -1994.51 0 1657500 -1994.51 -1994.51 -0.0014963455 -0.0003751916 0.0020302791 -0.0061441241 -1994.51 0 1657600 -1994.51 -1994.51 0.0003461066 -0.00060625659 0.0020703918 -0.00042581544 -1994.51 0 1657700 -1994.51 -1994.51 0.0017087312 0.0015981335 0.0021683963 0.0013596638 -1994.51 0 1657800 -1994.51 -1994.51 4.0793378e-07 4.2905215e-07 3.9074009e-07 4.0400909e-07 -1994.51 0 1657805 -1994.51 -1994.51 -8.2260432e-07 -6.350694e-07 -7.5101123e-07 -1.0817323e-06 -1994.51 0 Loop time of 4.53271 on 1 procs for 1141 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 = -1994.37656667 -1994.50996799 -1994.50996799 Force two-norm initial, final = 22.0928 1.13241e-09 Force max component initial, final = 20.9874 7.79277e-10 Final line search alpha, max atom move = 1 7.79277e-10 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3987 | 3.3987 | 3.3987 | 0.0 | 74.98 Neigh | 0.43153 | 0.43153 | 0.43153 | 0.0 | 9.52 Comm | 0.22966 | 0.22966 | 0.22966 | 0.0 | 5.07 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.01 Modify | 0.017536 | 0.017536 | 0.017536 | 0.0 | 0.39 Other | | 0.4549 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 195 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657805 -1993.3777 -1993.3777 8231.1517 -1631.3995 818.35242 25506.502 -1993.3777 0 1657900 -1993.4806 -1993.4806 178.76987 614.64063 297.4535 -375.78451 -1993.4806 0 1658000 -1993.4811 -1993.4811 41.800317 107.23103 -38.047425 56.217342 -1993.4811 0 1658100 -1993.4811 -1993.4811 -0.85915072 5.2052023 -0.90933269 -6.8733218 -1993.4811 0 1658200 -1993.4811 -1993.4811 -1.0292445 -2.0076073 -2.8452309 1.7651046 -1993.4811 0 1658300 -1993.4811 -1993.4811 0.13858912 -0.39932292 0.46572745 0.34936284 -1993.4811 0 1658400 -1993.4811 -1993.4811 0.059766562 -0.09747366 0.11824604 0.1585273 -1993.4811 0 1658500 -1993.4811 -1993.4811 0.015500559 -0.02066253 0.0070631088 0.060101097 -1993.4811 0 1658600 -1993.4811 -1993.4811 -0.004482995 -0.0054382695 -0.0050907556 -0.0029199599 -1993.4811 0 1658700 -1993.4811 -1993.4811 -4.3255345e-06 -2.0404165e-05 -9.3149042e-06 1.6742465e-05 -1993.4811 0 1658791 -1993.4811 -1993.4811 -1.2631722e-07 -1.0029037e-07 -7.8910168e-07 5.1044038e-07 -1993.4811 0 Loop time of 3.9929 on 1 procs for 986 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 = -1993.37765267 -1993.4810949 -1993.4810949 Force two-norm initial, final = 19.3603 6.87059e-10 Force max component initial, final = 18.3847 5.68999e-10 Final line search alpha, max atom move = 1 5.68999e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9716 | 2.9716 | 2.9716 | 0.0 | 74.42 Neigh | 0.51665 | 0.51665 | 0.51665 | 0.0 | 12.94 Comm | 0.1746 | 0.1746 | 0.1746 | 0.0 | 4.37 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.03 Other | | 0.3286 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 185 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658791 -1992.5389 -1992.5389 6869.8456 -1689.6345 630.32575 21668.846 -1992.5389 0 1658800 -1992.5977 -1992.5977 -5035.5411 1161.1748 -13456.542 -2811.2566 -1992.5977 0 1658900 -1992.614 -1992.614 18.779817 4.5131219 37.624479 14.201851 -1992.614 0 1659000 -1992.6142 -1992.6142 -8.0114142 -10.854052 -6.2838135 -6.8963769 -1992.6142 0 1659100 -1992.6142 -1992.6142 6.7854793 13.489923 -1.7328366 8.5993513 -1992.6142 0 1659200 -1992.6142 -1992.6142 0.30220149 0.30330403 0.43925084 0.1640496 -1992.6142 0 1659300 -1992.6142 -1992.6142 -0.44962203 -0.79173234 -0.2064277 -0.35070604 -1992.6142 0 1659400 -1992.6142 -1992.6142 -0.66859042 -1.2367949 -0.75849413 -0.010482174 -1992.6142 0 1659489 -1992.6142 -1992.6142 0.16254968 0.088912177 0.041474645 0.35726223 -1992.6142 0 Loop time of 2.93303 on 1 procs for 698 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 = -1992.53894929 -1992.61416892 -1992.61416892 Force two-norm initial, final = 16.4522 0.000331601 Force max component initial, final = 15.6256 0.000257623 Final line search alpha, max atom move = 1 0.000257623 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0478 | 2.0478 | 2.0478 | 0.0 | 69.82 Neigh | 0.44918 | 0.44918 | 0.44918 | 0.0 | 15.31 Comm | 0.15397 | 0.15397 | 0.15397 | 0.0 | 5.25 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.03 Other | | 0.2809 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 177 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659489 -1991.8581 -1991.8581 5543.5206 -1581.5305 562.89893 17649.193 -1991.8581 0 1659500 -1991.8989 -1991.8989 -822.52239 -567.1425 -951.42814 -948.99652 -1991.8989 0 1659600 -1991.9086 -1991.9086 -187.66789 170.35563 -339.83424 -393.52508 -1991.9086 0 1659700 -1991.9088 -1991.9088 -35.474597 -30.452853 -60.335375 -15.635562 -1991.9088 0 1659800 -1991.9088 -1991.9088 42.328451 3.6268692 93.240442 30.118041 -1991.9088 0 1659900 -1991.9088 -1991.9088 5.9976833 7.5470063 13.199826 -2.7537823 -1991.9088 0 1660000 -1991.9088 -1991.9088 -0.92000138 0.21339011 -3.5997481 0.62635387 -1991.9088 0 1660100 -1991.9088 -1991.9088 0.90122428 -0.96942052 1.9198112 1.7532822 -1991.9088 0 1660200 -1991.9088 -1991.9088 0.14420621 -0.0057829871 0.49302497 -0.054623348 -1991.9088 0 1660300 -1991.9088 -1991.9088 0.15312376 0.060708429 0.24375809 0.15490477 -1991.9088 0 1660400 -1991.9088 -1991.9088 0.071269447 0.029286137 0.085221858 0.099300347 -1991.9088 0 1660500 -1991.9088 -1991.9088 -0.11973474 -0.18258061 -0.046065339 -0.13055827 -1991.9088 0 1660600 -1991.9088 -1991.9088 0.0081371716 -0.00050811821 0.0094269625 0.015492671 -1991.9088 0 1660613 -1991.9088 -1991.9088 -0.0021027503 0.0079054396 0.016166635 -0.030380326 -1991.9088 0 Loop time of 4.49933 on 1 procs for 1124 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 = -1991.85810051 -1991.90878501 -1991.90878501 Force two-norm initial, final = 13.4111 2.61471e-05 Force max component initial, final = 12.732 2.1916e-05 Final line search alpha, max atom move = 1 2.1916e-05 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2641 | 3.2641 | 3.2641 | 0.0 | 72.55 Neigh | 0.49568 | 0.49568 | 0.49568 | 0.0 | 11.02 Comm | 0.27325 | 0.27325 | 0.27325 | 0.0 | 6.07 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.01 Modify | 0.017032 | 0.017032 | 0.017032 | 0.0 | 0.38 Other | | 0.4489 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 202 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 : 1660613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660613 -1991.3296 -1991.3296 4383.3147 -1174.1821 508.65806 13815.468 -1991.3296 0 1660700 -1991.3606 -1991.3606 -53.43695 117.75651 -81.815563 -196.25179 -1991.3606 0 1660800 -1991.3608 -1991.3608 24.603491 -10.47913 19.620798 64.668807 -1991.3608 0 1660900 -1991.3608 -1991.3608 -4.1625492 -7.6602649 -8.5227366 3.6953539 -1991.3608 0 1661000 -1991.3608 -1991.3608 0.29270192 0.45428007 -0.13651477 0.56034048 -1991.3608 0 1661100 -1991.3608 -1991.3608 0.46507227 -0.5721291 0.87768994 1.089656 -1991.3608 0 1661200 -1991.3608 -1991.3608 0.016679663 0.013964653 0.015952416 0.020121919 -1991.3608 0 1661300 -1991.3608 -1991.3608 0.0041719491 0.0047881983 0.0064205281 0.001307121 -1991.3608 0 1661400 -1991.3608 -1991.3608 5.7348251e-07 9.1110006e-07 1.4615049e-06 -6.5215739e-07 -1991.3608 0 1661436 -1991.3608 -1991.3608 -6.1110721e-08 4.1746098e-08 -2.282236e-07 3.1453441e-09 -1991.3608 0 Loop time of 3.35508 on 1 procs for 823 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 = -1991.32962166 -1991.36084537 -1991.36084537 Force two-norm initial, final = 10.487 2.03051e-10 Force max component initial, final = 9.96958 1.64731e-10 Final line search alpha, max atom move = 1 1.64731e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.474 | 2.474 | 2.474 | 0.0 | 73.74 Neigh | 0.42771 | 0.42771 | 0.42771 | 0.0 | 12.75 Comm | 0.13629 | 0.13629 | 0.13629 | 0.0 | 4.06 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.03 Other | | 0.3158 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 170 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661436 -1990.9492 -1990.9492 3064.6395 -1030.9806 313.57738 9911.3217 -1990.9492 0 1661500 -1990.9651 -1990.9651 111.96895 -31.072196 147.18318 219.79585 -1990.9651 0 1661600 -1990.9655 -1990.9655 69.058974 74.17512 5.3756372 127.62617 -1990.9655 0 1661700 -1990.9655 -1990.9655 1.4350046 5.4470739 9.5338849 -10.675945 -1990.9655 0 1661800 -1990.9655 -1990.9655 -1.2027973 -0.87290728 -1.2278646 -1.50762 -1990.9655 0 1661900 -1990.9655 -1990.9655 0.15338424 0.54535375 0.47949744 -0.56469846 -1990.9655 0 1662000 -1990.9655 -1990.9655 0.11817931 0.17078493 0.011611497 0.17214149 -1990.9655 0 1662100 -1990.9655 -1990.9655 0.049758192 0.16118147 -0.093179939 0.081273046 -1990.9655 0 1662200 -1990.9655 -1990.9655 0.049189289 0.063780855 0.052923532 0.030863479 -1990.9655 0 1662300 -1990.9655 -1990.9655 -0.00060927992 -0.0010038989 -0.00061093429 -0.00021300654 -1990.9655 0 1662400 -1990.9655 -1990.9655 3.4531404e-07 1.6579479e-06 -1.6157397e-06 9.9373388e-07 -1990.9655 0 1662449 -1990.9655 -1990.9655 -3.2340952e-07 6.8147145e-06 -5.6258792e-06 -2.1590638e-06 -1990.9655 0 Loop time of 3.9804 on 1 procs for 1013 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 = -1990.94918852 -1990.96553835 -1990.96553835 Force two-norm initial, final = 7.53374 6.66681e-09 Force max component initial, final = 7.15414 4.91998e-09 Final line search alpha, max atom move = 1 4.91998e-09 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0017 | 3.0017 | 3.0017 | 0.0 | 75.41 Neigh | 0.38593 | 0.38593 | 0.38593 | 0.0 | 9.70 Comm | 0.10119 | 0.10119 | 0.10119 | 0.0 | 2.54 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.01 Modify | 0.0012739 | 0.0012739 | 0.0012739 | 0.0 | 0.03 Other | | 0.4899 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 144 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662449 -1990.7113 -1990.7113 1886.6211 -701.6509 177.92358 6183.5906 -1990.7113 0 1662500 -1990.7174 -1990.7174 58.721388 89.13266 47.676616 39.354888 -1990.7174 0 1662600 -1990.7177 -1990.7177 6.8839099 -0.71253483 22.25129 -0.88702568 -1990.7177 0 1662700 -1990.7177 -1990.7177 -6.4905681 -12.68153 -2.9164971 -3.8736772 -1990.7177 0 1662800 -1990.7177 -1990.7177 0.49669353 0.93420497 0.68029938 -0.12442376 -1990.7177 0 1662900 -1990.7177 -1990.7177 0.082267668 0.27532654 0.11183791 -0.14036145 -1990.7177 0 1663000 -1990.7177 -1990.7177 0.092360789 0.042556584 0.035138512 0.19938727 -1990.7177 0 1663100 -1990.7177 -1990.7177 -0.053408156 -0.11391727 -0.08169215 0.035384954 -1990.7177 0 1663200 -1990.7177 -1990.7177 0.00014607132 0.00023253742 0.00031966708 -0.00011399054 -1990.7177 0 1663300 -1990.7177 -1990.7177 -1.6428008e-07 -3.0252892e-07 -1.0769579e-07 -8.2615536e-08 -1990.7177 0 1663349 -1990.7177 -1990.7177 7.9433546e-07 6.3330801e-07 1.1062346e-06 6.4346373e-07 -1990.7177 0 Loop time of 3.43333 on 1 procs for 900 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 = -1990.71125443 -1990.71769857 -1990.71769857 Force two-norm initial, final = 4.70222 1.0621e-09 Force max component initial, final = 4.46425 7.98734e-10 Final line search alpha, max atom move = 1 7.98734e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6412 | 2.6412 | 2.6412 | 0.0 | 76.93 Neigh | 0.29316 | 0.29316 | 0.29316 | 0.0 | 8.54 Comm | 0.13005 | 0.13005 | 0.13005 | 0.0 | 3.79 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.03 Other | | 0.3675 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62493 ave 62493 max 62493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62493 Ave neighs/atom = 538.733 Neighbor list builds = 116 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 : 1663349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663349 -1990.6139 -1990.6139 906.46684 -114.04647 214.38545 2619.0615 -1990.6139 0 1663400 -1990.615 -1990.615 -33.277715 -115.39506 -41.244481 56.806399 -1990.615 0 1663500 -1990.6151 -1990.6151 -1.9300146 -0.023940382 -4.6693905 -1.096713 -1990.6151 0 1663600 -1990.6151 -1990.6151 0.63095554 1.6575406 -1.7382334 1.9735594 -1990.6151 0 1663700 -1990.6151 -1990.6151 0.52802453 -0.23750512 0.54569456 1.2758841 -1990.6151 0 1663800 -1990.6151 -1990.6151 -0.48705136 -0.48847893 -0.46808265 -0.50459251 -1990.6151 0 1663900 -1990.6151 -1990.6151 -0.035113323 0.067755413 0.052504457 -0.22559984 -1990.6151 0 1664000 -1990.6151 -1990.6151 -0.010557596 0.056908356 0.046822959 -0.1354041 -1990.6151 0 1664100 -1990.6151 -1990.6151 0.00021364678 -0.0015660853 0.0016037328 0.00060329287 -1990.6151 0 1664200 -1990.6151 -1990.6151 1.4817541e-06 1.8409574e-06 1.8585641e-06 7.4574067e-07 -1990.6151 0 1664231 -1990.6151 -1990.6151 -2.0856355e-07 -1.3438226e-07 -4.7947855e-07 -1.1829841e-08 -1990.6151 0 Loop time of 3.31921 on 1 procs for 882 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 = -1990.61391005 -1990.61506155 -1990.61506155 Force two-norm initial, final = 1.98392 3.73113e-10 Force max component initial, final = 1.89106 3.46219e-10 Final line search alpha, max atom move = 1 3.46219e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5168 | 2.5168 | 2.5168 | 0.0 | 75.83 Neigh | 0.18221 | 0.18221 | 0.18221 | 0.0 | 5.49 Comm | 0.25771 | 0.25771 | 0.25771 | 0.0 | 7.76 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.03 Other | | 0.3611 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 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 : 1664231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664231 -1990.6561 -1990.6561 -285.81052 136.26078 -33.903423 -959.78891 -1990.6561 0 1664300 -1990.6563 -1990.6563 0.8129533 41.766949 -21.941656 -17.386433 -1990.6563 0 1664400 -1990.6563 -1990.6563 -1.1512705 -0.51399084 -0.48772142 -2.4520994 -1990.6563 0 1664446 -1990.6563 -1990.6563 -0.34982324 -1.6680603 -0.46535672 1.0839473 -1990.6563 0 Loop time of 0.888423 on 1 procs for 215 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 = -1990.65614447 -1990.65630872 -1990.65630872 Force two-norm initial, final = 0.733368 0.00161553 Force max component initial, final = 0.693043 0.00120444 Final line search alpha, max atom move = 1 0.00120444 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6533 | 0.6533 | 0.6533 | 0.0 | 73.53 Neigh | 0.12552 | 0.12552 | 0.12552 | 0.0 | 14.13 Comm | 0.017786 | 0.017786 | 0.017786 | 0.0 | 2.00 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.03 Other | | 0.09151 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62477 ave 62477 max 62477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62477 Ave neighs/atom = 538.595 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 : 1664446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664446 -1990.8376 -1990.8376 -1314.6184 514.60954 -69.150185 -4389.3144 -1990.8376 0 1664500 -1990.8409 -1990.8409 -27.487365 -77.368394 8.1120377 -13.205739 -1990.8409 0 1664600 -1990.841 -1990.841 -33.785755 -46.432795 -22.239625 -32.684844 -1990.841 0 1664700 -1990.841 -1990.841 3.2230507 7.3294286 0.31007249 2.0296509 -1990.841 0 1664800 -1990.841 -1990.841 0.04833791 0.035504203 0.081181693 0.028327835 -1990.841 0 1664900 -1990.841 -1990.841 -0.0012671445 0.014681017 0.039475638 -0.057958088 -1990.841 0 1664949 -1990.841 -1990.841 -0.0014584592 -0.00085791368 -0.0018161132 -0.0017013508 -1990.841 0 Loop time of 1.98373 on 1 procs for 503 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 = -1990.83759441 -1990.84104184 -1990.84104184 Force two-norm initial, final = 3.33894 2.0924e-06 Force max component initial, final = 3.16937 1.31124e-06 Final line search alpha, max atom move = 1 1.31124e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5287 | 1.5287 | 1.5287 | 0.0 | 77.06 Neigh | 0.21213 | 0.21213 | 0.21213 | 0.0 | 10.69 Comm | 0.1025 | 0.1025 | 0.1025 | 0.0 | 5.17 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.03 Other | | 0.1397 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62445 ave 62445 max 62445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62445 Ave neighs/atom = 538.319 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 : 1664949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664949 -1991.1611 -1991.1611 -2370.3239 847.00465 -207.44403 -7750.5324 -1991.1611 0 1665000 -1991.1715 -1991.1715 -83.610069 -2.0179434 -82.62196 -166.1903 -1991.1715 0 1665100 -1991.172 -1991.172 56.555237 32.591124 73.406343 63.668245 -1991.172 0 1665200 -1991.172 -1991.172 -0.23894617 -4.4683507 5.7653442 -2.013832 -1991.172 0 1665300 -1991.172 -1991.172 -4.8188539 -7.0893767 -2.6524613 -4.7147238 -1991.172 0 1665400 -1991.172 -1991.172 0.37350823 0.16104738 -0.11470982 1.0741871 -1991.172 0 1665500 -1991.172 -1991.172 -0.053364383 -0.071218934 -0.027926729 -0.060947486 -1991.172 0 1665600 -1991.172 -1991.172 0.017064125 0.073048402 0.0063133193 -0.028169346 -1991.172 0 1665700 -1991.172 -1991.172 -0.020018401 -0.019612971 -0.022578754 -0.017863478 -1991.172 0 1665800 -1991.172 -1991.172 0.00036085719 0.00063788799 0.00023010632 0.00021457728 -1991.172 0 1665850 -1991.172 -1991.172 -1.5204985e-06 -1.9340155e-06 -3.0658693e-07 -2.320893e-06 -1991.172 0 Loop time of 3.49416 on 1 procs for 901 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 = -1991.16105695 -1991.17198262 -1991.17198262 Force two-norm initial, final = 5.89194 8.41184e-09 Force max component initial, final = 5.59588 1.67569e-09 Final line search alpha, max atom move = 1 1.67569e-09 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7134 | 2.7134 | 2.7134 | 0.0 | 77.66 Neigh | 0.36831 | 0.36831 | 0.36831 | 0.0 | 10.54 Comm | 0.079875 | 0.079875 | 0.079875 | 0.0 | 2.29 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.03 Other | | 0.3312 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62389 ave 62389 max 62389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62389 Ave neighs/atom = 537.836 Neighbor list builds = 140 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665850 -1991.6297 -1991.6297 -3501.4052 934.7714 -365.5318 -11073.455 -1991.6297 0 1665900 -1991.6515 -1991.6515 81.092164 87.762395 74.96337 80.550729 -1991.6515 0 1666000 -1991.6524 -1991.6524 -28.077384 -132.42145 43.025726 5.1635731 -1991.6524 0 1666100 -1991.6524 -1991.6524 6.5690401 5.6029182 6.0555208 8.0486812 -1991.6524 0 1666200 -1991.6524 -1991.6524 0.16675439 -4.3747532 6.6487828 -1.7737664 -1991.6524 0 1666300 -1991.6524 -1991.6524 -0.78416167 -1.1373714 1.2898403 -2.5049539 -1991.6524 0 1666400 -1991.6524 -1991.6524 -0.1348203 0.038253287 0.16719904 -0.60991323 -1991.6524 0 1666438 -1991.6524 -1991.6524 -0.37107696 0.16925252 -0.95048159 -0.33200179 -1991.6524 0 Loop time of 2.40645 on 1 procs for 588 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.62972346 -1991.6524086 -1991.6524086 Force two-norm initial, final = 8.40074 0.000822312 Force max component initial, final = 7.99377 0.000685995 Final line search alpha, max atom move = 1 0.000685995 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8084 | 1.8084 | 1.8084 | 0.0 | 75.15 Neigh | 0.34142 | 0.34142 | 0.34142 | 0.0 | 14.19 Comm | 0.061029 | 0.061029 | 0.061029 | 0.0 | 2.54 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.03 Other | | 0.1947 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62453 ave 62453 max 62453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62453 Ave neighs/atom = 538.388 Neighbor list builds = 138 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 : 1666438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666438 -1992.2492 -1992.2492 -4533.9967 1183.8647 -510.17009 -14275.685 -1992.2492 0 1666500 -1992.2866 -1992.2866 1410.9217 1791.3058 1860.2507 581.20855 -1992.2866 0 1666600 -1992.2876 -1992.2876 65.030542 214.25717 -62.629233 43.463689 -1992.2876 0 1666700 -1992.2877 -1992.2877 -1.4160445 3.7738212 0.61088629 -8.632841 -1992.2877 0 1666800 -1992.2877 -1992.2877 2.3830917 1.9857061 2.3955888 2.7679803 -1992.2877 0 1666900 -1992.2877 -1992.2877 -0.13424164 -0.42675512 0.17229827 -0.14826808 -1992.2877 0 1667000 -1992.2877 -1992.2877 0.00091858805 -0.018592297 0.030570068 -0.009222007 -1992.2877 0 1667100 -1992.2877 -1992.2877 -0.010056767 -0.028008291 -0.025249522 0.023087513 -1992.2877 0 1667200 -1992.2877 -1992.2877 0.00059758449 0.00055822878 0.00063071417 0.00060381051 -1992.2877 0 1667300 -1992.2877 -1992.2877 -2.6839267e-07 -4.3439712e-07 -1.3526149e-07 -2.3551939e-07 -1992.2877 0 1667333 -1992.2877 -1992.2877 -1.733575e-07 3.5317887e-07 -4.6393224e-07 -4.0931913e-07 -1992.2877 0 Loop time of 3.6699 on 1 procs for 895 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 = -1992.24916494 -1992.2876844 -1992.2876844 Force two-norm initial, final = 10.8327 5.52396e-10 Force max component initial, final = 10.303 3.34739e-10 Final line search alpha, max atom move = 1 3.34739e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7487 | 2.7487 | 2.7487 | 0.0 | 74.90 Neigh | 0.43197 | 0.43197 | 0.43197 | 0.0 | 11.77 Comm | 0.16412 | 0.16412 | 0.16412 | 0.0 | 4.47 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.03 Other | | 0.3237 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 200 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667333 -1993.0241 -1993.0241 -5526.4451 1326.674 -547.33286 -17358.677 -1993.0241 0 1667400 -1993.0811 -1993.0811 -386.63664 115.85176 -933.48361 -342.27808 -1993.0811 0 1667500 -1993.0823 -1993.0823 -6.5127693 -10.237646 1.7443965 -11.045058 -1993.0823 0 1667600 -1993.0823 -1993.0823 -3.014061 -5.8053125 -0.67432464 -2.5625459 -1993.0823 0 1667700 -1993.0823 -1993.0823 12.250166 11.283846 17.697738 7.7689142 -1993.0823 0 1667800 -1993.0823 -1993.0823 -1.8631623 0.49772833 -3.2532102 -2.8340049 -1993.0823 0 1667900 -1993.0823 -1993.0823 -0.92144939 -2.0174352 0.055715191 -0.8026282 -1993.0823 0 1668000 -1993.0823 -1993.0823 -0.47302598 -0.66968119 -0.80497533 0.055578577 -1993.0823 0 1668100 -1993.0823 -1993.0823 -0.092652861 0.12261684 -0.2232107 -0.17736472 -1993.0823 0 1668200 -1993.0823 -1993.0823 -0.0020457742 0.00021095124 -0.0079234635 0.0015751896 -1993.0823 0 1668300 -1993.0823 -1993.0823 0.00023487223 0.00033048663 0.00057361198 -0.00019948191 -1993.0823 0 1668400 -1993.0823 -1993.0823 -1.065563e-05 -9.145324e-06 -9.3453463e-06 -1.347622e-05 -1993.0823 0 1668456 -1993.0823 -1993.0823 2.345507e-09 -3.6585826e-08 -3.3414397e-08 7.7036744e-08 -1993.0823 0 Loop time of 4.32209 on 1 procs for 1123 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 = -1993.02408065 -1993.0823082 -1993.0823082 Force two-norm initial, final = 13.1692 8.93301e-11 Force max component initial, final = 12.5243 5.55823e-11 Final line search alpha, max atom move = 1 5.55823e-11 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3524 | 3.3524 | 3.3524 | 0.0 | 77.56 Neigh | 0.46877 | 0.46877 | 0.46877 | 0.0 | 10.85 Comm | 0.13241 | 0.13241 | 0.13241 | 0.0 | 3.06 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 Modify | 0.0014086 | 0.0014086 | 0.0014086 | 0.0 | 0.03 Other | | 0.3668 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 154 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668456 -1993.9581 -1993.9581 -6486.6265 1362.4772 -626.35221 -20196.004 -1993.9581 0 1668500 -1994.0342 -1994.0342 139.90247 737.13677 -809.85554 492.4262 -1994.0342 0 1668600 -1994.0392 -1994.0392 -65.247201 -62.928176 -64.936292 -67.877135 -1994.0392 0 1668700 -1994.0393 -1994.0393 -11.375867 -22.08293 -16.281374 4.2367015 -1994.0393 0 1668800 -1994.0393 -1994.0393 -3.592022 -4.4112377 -3.3120362 -3.052792 -1994.0393 0 1668900 -1994.0393 -1994.0393 12.064901 6.5877208 11.179353 18.42763 -1994.0393 0 1669000 -1994.0393 -1994.0393 3.8196487 -3.1464278 1.9721207 12.633253 -1994.0393 0 1669085 -1994.0393 -1994.0393 0.17403506 0.87140192 0.033825347 -0.38312209 -1994.0393 0 Loop time of 2.70952 on 1 procs for 629 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 = -1993.95812148 -1994.03932721 -1994.03932721 Force two-norm initial, final = 15.324 0.000768965 Force max component initial, final = 14.5661 0.000628182 Final line search alpha, max atom move = 1 0.000628182 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9794 | 1.9794 | 1.9794 | 0.0 | 73.05 Neigh | 0.34391 | 0.34391 | 0.34391 | 0.0 | 12.69 Comm | 0.13968 | 0.13968 | 0.13968 | 0.0 | 5.16 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.03 Other | | 0.2456 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 186 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669085 -1995.0499 -1995.0499 -7376.1307 1305.4812 -668.01873 -22765.854 -1995.0499 0 1669100 -1995.1379 -1995.1379 -4060.5043 -3763.2871 -9575.3284 1157.1024 -1995.1379 0 1669200 -1995.1553 -1995.1553 -484.91984 -213.25335 -165.48873 -1076.0174 -1995.1553 0 1669300 -1995.1555 -1995.1555 -10.121212 -26.109696 -0.44045904 -3.8134798 -1995.1555 0 1669400 -1995.1555 -1995.1555 -11.046428 -10.234886 -6.3138121 -16.590587 -1995.1555 0 1669500 -1995.1555 -1995.1555 -0.98268211 1.4843272 -2.5422136 -1.8901599 -1995.1555 0 1669600 -1995.1555 -1995.1555 -0.02270069 -0.45986354 0.12404234 0.26771913 -1995.1555 0 1669700 -1995.1555 -1995.1555 0.0024325987 0.0042855393 0.0021047746 0.00090748204 -1995.1555 0 1669800 -1995.1555 -1995.1555 0.0011211623 0.001084011 0.001197698 0.0010817778 -1995.1555 0 1669859 -1995.1555 -1995.1555 -3.6242802e-07 -6.0189333e-07 -1.3754962e-07 -3.4784111e-07 -1995.1555 0 Loop time of 3.28575 on 1 procs for 774 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 = -1995.04989574 -1995.15549224 -1995.15549224 Force two-norm initial, final = 17.2739 7.47004e-10 Force max component initial, final = 16.4125 4.33678e-10 Final line search alpha, max atom move = 1 4.33678e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2607 | 2.2607 | 2.2607 | 0.0 | 68.80 Neigh | 0.58079 | 0.58079 | 0.58079 | 0.0 | 17.68 Comm | 0.13832 | 0.13832 | 0.13832 | 0.0 | 4.21 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.03 Other | | 0.3048 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62573 ave 62573 max 62573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62573 Ave neighs/atom = 539.422 Neighbor list builds = 214 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669859 -1996.2835 -1996.2835 -8181.1273 993.18211 -632.47353 -24904.09 -1996.2835 0 1669900 -1996.4024 -1996.4024 -514.18835 -1989.7942 -7.0958395 454.32499 -1996.4024 0 1670000 -1996.4112 -1996.4112 -52.517662 -22.500679 -45.178089 -89.874218 -1996.4112 0 1670100 -1996.4116 -1996.4116 -10.128083 30.161306 -48.664201 -11.881355 -1996.4116 0 1670200 -1996.4116 -1996.4116 -2.6855782 6.98084 -10.495317 -4.5422577 -1996.4116 0 1670300 -1996.4116 -1996.4116 -0.46559691 -0.4531904 -0.51843224 -0.4251681 -1996.4116 0 1670400 -1996.4116 -1996.4116 0.44020018 0.89881569 0.049986814 0.37179804 -1996.4116 0 1670500 -1996.4116 -1996.4116 -5.6491244e-05 -0.0033757141 0.0030060483 0.00020019201 -1996.4116 0 1670600 -1996.4116 -1996.4116 -0.00054843732 0.00031264052 -0.0014263626 -0.00053158986 -1996.4116 0 1670700 -1996.4116 -1996.4116 -7.453849e-08 -1.2559356e-07 -7.1086974e-08 -2.6934931e-08 -1996.4116 0 1670728 -1996.4116 -1996.4116 1.548131e-08 4.3127521e-09 1.5639511e-08 2.6491667e-08 -1996.4116 0 Loop time of 3.50004 on 1 procs for 869 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 = -1996.28353552 -1996.4115951 -1996.4115951 Force two-norm initial, final = 18.886 4.27265e-11 Force max component initial, final = 17.9454 1.909e-11 Final line search alpha, max atom move = 1 1.909e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5063 | 2.5063 | 2.5063 | 0.0 | 71.61 Neigh | 0.44165 | 0.44165 | 0.44165 | 0.0 | 12.62 Comm | 0.12681 | 0.12681 | 0.12681 | 0.0 | 3.62 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.03 Other | | 0.424 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 200 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670728 -1997.6181 -1997.6181 -8644.5038 530.23049 -497.49911 -25966.243 -1997.6181 0 1670800 -1997.7558 -1997.7558 -122.77987 -1154.4321 -99.385211 885.47772 -1997.7558 0 1670900 -1997.7602 -1997.7602 18.462586 28.785607 -223.11866 249.72082 -1997.7602 0 1671000 -1997.7602 -1997.7602 -9.2250271 2.1232831 -20.343189 -9.4551759 -1997.7602 0 1671100 -1997.7602 -1997.7602 3.4476523 11.059895 -14.892439 14.175501 -1997.7602 0 1671200 -1997.7603 -1997.7603 -0.92007629 -0.21821362 -1.049079 -1.4929362 -1997.7603 0 1671300 -1997.7603 -1997.7603 0.061557887 -0.0078786165 -0.065203631 0.25775591 -1997.7603 0 1671400 -1997.7603 -1997.7603 0.00040685435 -0.00059696342 0.011009009 -0.009191483 -1997.7603 0 1671500 -1997.7603 -1997.7603 1.3485667e-05 1.0757917e-05 1.5755175e-05 1.3943908e-05 -1997.7603 0 1671586 -1997.7603 -1997.7603 4.2470266e-07 3.1372568e-07 3.8911149e-07 5.7127082e-07 -1997.7603 0 Loop time of 3.63358 on 1 procs for 858 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 = -1997.61806785 -1997.76025092 -1997.76025092 Force two-norm initial, final = 19.6951 7.31295e-10 Force max component initial, final = 18.7011 4.11457e-10 Final line search alpha, max atom move = 1 4.11457e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5277 | 2.5277 | 2.5277 | 0.0 | 69.57 Neigh | 0.63562 | 0.63562 | 0.63562 | 0.0 | 17.49 Comm | 0.14286 | 0.14286 | 0.14286 | 0.0 | 3.93 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.03 Other | | 0.3261 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 244 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671586 -1998.9763 -1998.9763 -8610.418 -131.97772 -154.6259 -25544.65 -1998.9763 0 1671600 -1999.0893 -1999.0893 3770.9167 9519.6966 -138.67238 1931.7259 -1999.0893 0 1671700 -1999.1153 -1999.1153 -348.14353 -574.04492 -278.68469 -191.70097 -1999.1153 0 1671800 -1999.1156 -1999.1156 -21.209781 -25.342246 -26.660009 -11.627089 -1999.1156 0 1671900 -1999.1156 -1999.1156 -9.1875644 -10.284332 -12.921923 -4.3564387 -1999.1156 0 1672000 -1999.1156 -1999.1156 -5.4347853 -2.9863713 -9.9284251 -3.3895597 -1999.1156 0 1672100 -1999.1156 -1999.1156 3.438807 5.7671008 3.3793407 1.1699796 -1999.1156 0 1672200 -1999.1156 -1999.1156 2.041925 1.4231126 4.4426648 0.25999747 -1999.1156 0 1672300 -1999.1156 -1999.1156 0.94918361 -1.9387857 3.863062 0.92327454 -1999.1156 0 1672400 -1999.1156 -1999.1156 -0.010160522 0.085048229 0.00049981655 -0.11602961 -1999.1156 0 1672500 -1999.1156 -1999.1156 -0.042649698 0.049855501 -0.083751002 -0.094053593 -1999.1156 0 1672600 -1999.1156 -1999.1156 0.017020218 0.042284654 0.0084874443 0.00028855758 -1999.1156 0 1672700 -1999.1156 -1999.1156 -0.0037149218 -0.00747847 0.0068635243 -0.01052982 -1999.1156 0 1672800 -1999.1156 -1999.1156 -1.3125934e-05 0.00030218204 -0.00015783219 -0.00018372766 -1999.1156 0 1672900 -1999.1156 -1999.1156 -7.57483e-07 -2.2249289e-06 -1.1478854e-05 1.1431334e-05 -1999.1156 0 1672986 -1999.1156 -1999.1156 -9.1889529e-08 -9.5458122e-08 -7.4654609e-08 -1.0555586e-07 -1999.1156 0 Loop time of 5.4081 on 1 procs for 1400 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 = -1998.97629596 -1999.11564822 -1999.11564822 Force two-norm initial, final = 19.3826 1.53536e-10 Force max component initial, final = 18.3877 7.59877e-11 Final line search alpha, max atom move = 1 7.59877e-11 Iterations, force evaluations = 1400 2800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.193 | 4.193 | 4.193 | 0.0 | 77.53 Neigh | 0.4986 | 0.4986 | 0.4986 | 0.0 | 9.22 Comm | 0.19052 | 0.19052 | 0.19052 | 0.0 | 3.52 Output | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.01 Modify | 0.0017264 | 0.0017264 | 0.0017264 | 0.0 | 0.03 Other | | 0.5238 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 224 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672986 -2000.229 -2000.229 -7845.6557 -1105.4974 384.46139 -22815.931 -2000.229 0 1673000 -2000.3191 -2000.3191 1216.1068 -3224.9364 6898.2077 -24.951063 -2000.3191 0 1673100 -2000.3406 -2000.3406 -628.99956 -369.02837 -890.99514 -626.97517 -2000.3406 0 1673200 -2000.3407 -2000.3407 -15.826745 6.1573953 -28.665568 -24.972062 -2000.3407 0 1673300 -2000.3407 -2000.3407 2.8422078 1.3492134 4.2471071 2.9303031 -2000.3407 0 1673400 -2000.3407 -2000.3407 -1.0752105 -2.5351509 -2.0708077 1.3803272 -2000.3407 0 1673500 -2000.3407 -2000.3407 -0.63872889 -1.7936877 -0.5447014 0.42220248 -2000.3407 0 1673600 -2000.3407 -2000.3407 -1.0755952 -0.75929078 -0.80308904 -1.6644057 -2000.3407 0 1673700 -2000.3407 -2000.3407 -0.10241424 -0.38105105 -0.1020483 0.17585662 -2000.3407 0 1673800 -2000.3407 -2000.3407 -0.048171134 -0.46125926 0.22549629 0.09124957 -2000.3407 0 1673900 -2000.3407 -2000.3407 -0.0030587064 -0.010749995 0.0024044844 -0.00083060912 -2000.3407 0 1674000 -2000.3407 -2000.3407 0.00079500262 0.00063693039 0.0018677977 -0.00011972025 -2000.3407 0 1674100 -2000.3407 -2000.3407 4.9296204e-05 -3.046092e-06 4.0562901e-05 0.0001103718 -2000.3407 0 1674136 -2000.3407 -2000.3407 1.037254e-06 9.852347e-07 1.0902246e-06 1.0363026e-06 -2000.3407 0 Loop time of 4.57049 on 1 procs for 1150 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 = -2000.22902405 -2000.34070237 -2000.34070237 Force two-norm initial, final = 17.3462 1.35023e-09 Force max component initial, final = 16.4152 7.84042e-10 Final line search alpha, max atom move = 1 7.84042e-10 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3616 | 3.3616 | 3.3616 | 0.0 | 73.55 Neigh | 0.50101 | 0.50101 | 0.50101 | 0.0 | 10.96 Comm | 0.15896 | 0.15896 | 0.15896 | 0.0 | 3.48 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.01 Modify | 0.0014856 | 0.0014856 | 0.0014856 | 0.0 | 0.03 Other | | 0.547 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 200 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674136 -2001.1946 -2001.1946 -5854.6005 -2024.1805 1334.3831 -16874.004 -2001.1946 0 1674200 -2001.2542 -2001.2542 -137.10713 -710.0079 -183.2284 481.9149 -2001.2542 0 1674300 -2001.2559 -2001.2559 115.865 204.27349 -68.982354 212.30387 -2001.2559 0 1674400 -2001.256 -2001.256 -23.83763 -1.2234308 -51.887605 -18.401855 -2001.256 0 1674500 -2001.256 -2001.256 2.2486051 2.8273604 1.806136 2.112319 -2001.256 0 1674600 -2001.256 -2001.256 2.9750189 4.4059507 3.3622378 1.1568681 -2001.256 0 1674700 -2001.256 -2001.256 -0.13484374 -0.060447999 -0.23190804 -0.11217519 -2001.256 0 1674800 -2001.256 -2001.256 -0.070322046 -0.15526009 0.020098961 -0.075805008 -2001.256 0 1674892 -2001.256 -2001.256 0.053497979 0.0091124026 0.091065491 0.060316045 -2001.256 0 Loop time of 3.18375 on 1 procs for 756 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 = -2001.19463507 -2001.2559612 -2001.2559612 Force two-norm initial, final = 12.956 0.000108279 Force max component initial, final = 12.1349 6.54668e-05 Final line search alpha, max atom move = 1 6.54668e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2119 | 2.2119 | 2.2119 | 0.0 | 69.47 Neigh | 0.53725 | 0.53725 | 0.53725 | 0.0 | 16.87 Comm | 0.10769 | 0.10769 | 0.10769 | 0.0 | 3.38 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.03 Other | | 0.3258 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 186 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674892 -2001.6867 -2001.6867 -2951.9494 -2979.3207 2358.223 -8234.7507 -2001.6867 0 1674900 -2001.6969 -2001.6969 -522.524 701.13666 1502.4267 -3771.1354 -2001.6969 0 1675000 -2001.701 -2001.701 38.380456 23.986956 51.464717 39.689694 -2001.701 0 1675100 -2001.7011 -2001.7011 -9.3041597 -10.403458 -12.853855 -4.6551656 -2001.7011 0 1675200 -2001.7011 -2001.7011 -0.39650542 -0.10955817 -0.34270371 -0.73725438 -2001.7011 0 1675300 -2001.7011 -2001.7011 0.47208245 1.3368215 0.68180946 -0.60238358 -2001.7011 0 1675400 -2001.7011 -2001.7011 0.045672126 0.15390388 0.1309103 -0.14779781 -2001.7011 0 1675500 -2001.7011 -2001.7011 0.071423928 0.0044423051 0.04825128 0.1615782 -2001.7011 0 1675600 -2001.7011 -2001.7011 0.0024097489 -0.041012621 -0.039438968 0.087680835 -2001.7011 0 1675700 -2001.7011 -2001.7011 0.00011166419 -8.0787134e-05 0.00012402954 0.00029175017 -2001.7011 0 1675800 -2001.7011 -2001.7011 6.6919986e-08 1.8080396e-07 -6.4686394e-07 6.6681994e-07 -2001.7011 0 1675853 -2001.7011 -2001.7011 -3.4766692e-08 -7.4527421e-08 -4.3900387e-08 1.4127731e-08 -2001.7011 0 Loop time of 3.74153 on 1 procs for 961 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.68671818 -2001.70108166 -2001.70108166 Force two-norm initial, final = 6.84285 1.05726e-10 Force max component initial, final = 5.92013 5.35739e-11 Final line search alpha, max atom move = 1 5.35739e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8106 | 2.8106 | 2.8106 | 0.0 | 75.12 Neigh | 0.33952 | 0.33952 | 0.33952 | 0.0 | 9.07 Comm | 0.15919 | 0.15919 | 0.15919 | 0.0 | 4.25 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.01 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.03 Other | | 0.4308 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 127 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 : 1675853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675853 -2001.6195 -2001.6195 365.61368 -3940.6143 3392.2234 1645.232 -2001.6195 0 1675900 -2001.6204 -2001.6204 14.749589 28.74725 20.828915 -5.3273995 -2001.6204 0 1676000 -2001.6205 -2001.6205 0.41614998 -2.9132618 3.4166567 0.74505503 -2001.6205 0 1676100 -2001.6205 -2001.6205 -1.1513249 -0.8854183 -1.0251894 -1.5433668 -2001.6205 0 1676188 -2001.6205 -2001.6205 -0.70597633 -0.46284055 -0.91042158 -0.74466686 -2001.6205 0 Loop time of 1.37543 on 1 procs for 335 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 = -2001.61951483 -2001.62045336 -2001.62045336 Force two-norm initial, final = 3.94423 0.00129951 Force max component initial, final = 2.83257 0.000654357 Final line search alpha, max atom move = 1 0.000654357 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93473 | 0.93473 | 0.93473 | 0.0 | 67.96 Neigh | 0.21266 | 0.21266 | 0.21266 | 0.0 | 15.46 Comm | 0.084401 | 0.084401 | 0.084401 | 0.0 | 6.14 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.03 Other | | 0.1431 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676188 -2001.0732 -2001.0732 3571.2155 -4230.9648 4204.1604 10740.451 -2001.0732 0 1676200 -2001.0915 -2001.0915 -527.91325 -24.662942 -1634.7923 75.715465 -2001.0915 0 1676300 -2001.0959 -2001.0959 6.020429 -55.805142 33.111536 40.754893 -2001.0959 0 1676400 -2001.0959 -2001.0959 -2.4910774 0.63481827 -8.2505732 0.1425226 -2001.0959 0 1676500 -2001.0959 -2001.0959 0.3485802 20.927401 5.198273 -25.079933 -2001.0959 0 1676600 -2001.0959 -2001.0959 0.069568693 -0.035466222 -0.14679057 0.39096287 -2001.0959 0 1676700 -2001.0959 -2001.0959 -0.0085573845 -0.016367433 -0.021297485 0.011992764 -2001.0959 0 1676800 -2001.0959 -2001.0959 0.0024330328 0.031756686 0.077779796 -0.10223738 -2001.0959 0 1676900 -2001.0959 -2001.0959 -0.00020734414 -0.00020710873 -0.00019196031 -0.00022296339 -2001.0959 0 1677000 -2001.0959 -2001.0959 7.4481688e-08 -7.8738704e-07 6.4171206e-07 3.6912004e-07 -2001.0959 0 1677005 -2001.0959 -2001.0959 4.2751311e-08 6.3337367e-08 3.7300387e-08 2.7616179e-08 -2001.0959 0 Loop time of 3.26941 on 1 procs for 817 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 = -2001.07322563 -2001.09588208 -2001.09588208 Force two-norm initial, final = 9.23798 8.14787e-11 Force max component initial, final = 7.72053 4.55448e-11 Final line search alpha, max atom move = 1 4.55448e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3177 | 2.3177 | 2.3177 | 0.0 | 70.89 Neigh | 0.45661 | 0.45661 | 0.45661 | 0.0 | 13.97 Comm | 0.14929 | 0.14929 | 0.14929 | 0.0 | 4.57 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.01 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.03 Other | | 0.3444 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 162 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677005 -2000.2413 -2000.2413 5853.8507 -4115.7642 4520.2699 17157.047 -2000.2413 0 1677100 -2000.2942 -2000.2942 13.728846 -282.04928 665.87183 -342.63601 -2000.2942 0 1677200 -2000.2944 -2000.2944 -6.3656832 6.1207928 -2.0611171 -23.156725 -2000.2944 0 1677300 -2000.2944 -2000.2944 7.1645861 10.376487 21.695787 -10.578516 -2000.2944 0 1677400 -2000.2944 -2000.2944 11.488809 18.638259 2.8005924 13.027575 -2000.2944 0 1677500 -2000.2944 -2000.2944 0.09852578 -2.4418991 3.8954023 -1.1579259 -2000.2944 0 1677600 -2000.2944 -2000.2944 -0.5141816 -0.7999932 -0.36457115 -0.37798044 -2000.2944 0 1677700 -2000.2944 -2000.2944 -0.064418666 -0.073978836 0.01196005 -0.13123721 -2000.2944 0 1677800 -2000.2944 -2000.2944 0.0006523578 0.0017353043 0.00092876228 -0.00070699322 -2000.2944 0 1677852 -2000.2944 -2000.2944 9.4249666e-05 6.6644691e-05 -2.3112692e-05 0.000239217 -2000.2944 0 Loop time of 3.13515 on 1 procs for 847 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 = -2000.24131391 -2000.29440595 -2000.29440595 Force two-norm initial, final = 13.7609 1.976e-07 Force max component initial, final = 12.3351 1.71973e-07 Final line search alpha, max atom move = 1 1.71973e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2918 | 2.2918 | 2.2918 | 0.0 | 73.10 Neigh | 0.4803 | 0.4803 | 0.4803 | 0.0 | 15.32 Comm | 0.14682 | 0.14682 | 0.14682 | 0.0 | 4.68 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.03 Other | | 0.2151 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 182 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677852 -2001.0106 -2001.0106 -5018.2726 -967.46586 126.58877 -14213.941 -2001.0106 0 1677900 -2001.0513 -2001.0513 7.2137357 -191.78496 -137.94121 351.36738 -2001.0513 0 1678000 -2001.0529 -2001.0529 -37.364832 4.7280312 -33.134984 -83.687544 -2001.0529 0 1678100 -2001.0529 -2001.0529 -8.0109082 -18.416345 -0.02052854 -5.5958511 -2001.0529 0 1678200 -2001.0529 -2001.0529 -1.7431331 -8.8508463 -3.9645739 7.5860207 -2001.0529 0 1678300 -2001.0529 -2001.0529 -1.9430897 -2.6789295 0.27529997 -3.4256395 -2001.0529 0 1678400 -2001.0529 -2001.0529 -0.3917369 -0.99893105 -0.028959671 -0.14731997 -2001.0529 0 1678500 -2001.0529 -2001.0529 -0.43780927 -0.71863951 -0.221939 -0.3728493 -2001.0529 0 1678504 -2001.0529 -2001.0529 -0.13447115 -0.55275361 0.3045442 -0.15520405 -2001.0529 0 Loop time of 2.33213 on 1 procs for 652 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 = -2001.01062772 -2001.05294042 -2001.05294042 Force two-norm initial, final = 10.8309 0.000581353 Force max component initial, final = 10.222 0.000397405 Final line search alpha, max atom move = 1 0.000397405 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6706 | 1.6706 | 1.6706 | 0.0 | 71.63 Neigh | 0.3693 | 0.3693 | 0.3693 | 0.0 | 15.84 Comm | 0.1229 | 0.1229 | 0.1229 | 0.0 | 5.27 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.0025754 | 0.0025754 | 0.0025754 | 0.0 | 0.11 Other | | 0.1666 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 184 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678504 -2000.1462 -2000.1462 6256.685 -4269.2875 4981.1811 18058.161 -2000.1462 0 1678600 -2000.2045 -2000.2045 37.848135 14.913115 40.510751 58.120539 -2000.2045 0 1678700 -2000.205 -2000.205 -11.33532 -106.86981 -37.680918 110.54477 -2000.205 0 1678800 -2000.205 -2000.205 1.0131348 7.7188206 -5.7887696 1.1093534 -2000.205 0 1678900 -2000.205 -2000.205 -1.4698445 3.7340967 -3.605492 -4.5381381 -2000.205 0 1679000 -2000.205 -2000.205 -0.11772812 -1.2063857 3.0577707 -2.2045693 -2000.205 0 1679100 -2000.205 -2000.205 0.13587896 0.21973005 0.1987942 -0.010887384 -2000.205 0 1679200 -2000.205 -2000.205 0.008380157 0.010516922 0.02168998 -0.0070664312 -2000.205 0 1679282 -2000.205 -2000.205 0.00032683574 0.0012790851 -0.0012117432 0.00091316533 -2000.205 0 Loop time of 2.66589 on 1 procs for 778 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 = -2000.14617407 -2000.20497852 -2000.20497852 Force two-norm initial, final = 14.519 2.31698e-06 Force max component initial, final = 12.983 9.20035e-07 Final line search alpha, max atom move = 1 9.20035e-07 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9385 | 1.9385 | 1.9385 | 0.0 | 72.72 Neigh | 0.3898 | 0.3898 | 0.3898 | 0.0 | 14.62 Comm | 0.078855 | 0.078855 | 0.078855 | 0.0 | 2.96 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.03 Other | | 0.2576 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 174 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679282 -1999.2716 -1999.2716 6446.8232 -3763.774 4513.5516 18590.692 -1999.2716 0 1679300 -1999.3266 -1999.3266 304.57966 920.15924 -156.39453 149.97428 -1999.3266 0 1679400 -1999.3335 -1999.3335 -103.77545 -170.85975 -15.017109 -125.44949 -1999.3335 0 1679500 -1999.3337 -1999.3337 -4.4362205 -6.3345526 27.898099 -34.872208 -1999.3337 0 1679600 -1999.3337 -1999.3337 -0.65787117 -12.561728 -31.227576 41.815691 -1999.3337 0 1679700 -1999.3337 -1999.3337 -0.2417683 3.9272434 -2.1513841 -2.5011642 -1999.3337 0 1679800 -1999.3337 -1999.3337 -0.74100307 -0.43025974 -1.586291 -0.20645846 -1999.3337 0 1679900 -1999.3337 -1999.3337 0.017418546 -0.0087972395 -0.025818479 0.086871355 -1999.3337 0 1680000 -1999.3337 -1999.3337 3.9861361e-06 4.2919855e-05 4.0290233e-05 -7.1251679e-05 -1999.3337 0 1680085 -1999.3337 -1999.3337 -9.830906e-07 -9.5971014e-09 -5.7355044e-07 -2.3661243e-06 -1999.3337 0 Loop time of 2.78835 on 1 procs for 803 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 = -1999.27160838 -1999.33372369 -1999.33372369 Force two-norm initial, final = 14.762 1.76494e-09 Force max component initial, final = 13.3699 1.70155e-09 Final line search alpha, max atom move = 1 1.70155e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9504 | 1.9504 | 1.9504 | 0.0 | 69.95 Neigh | 0.39002 | 0.39002 | 0.39002 | 0.0 | 13.99 Comm | 0.14393 | 0.14393 | 0.14393 | 0.0 | 5.16 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.03 Other | | 0.3029 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 198 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680085 -1998.4784 -1998.4784 5863.0725 -3260.0267 3769.543 17079.701 -1998.4784 0 1680100 -1998.5235 -1998.5235 -5753.6352 -5719.6901 -6345.8704 -5195.3452 -1998.5235 0 1680200 -1998.531 -1998.531 -96.23703 252.17441 -193.76764 -347.11786 -1998.531 0 1680300 -1998.5311 -1998.5311 -3.3801459 0.097194676 -14.481003 4.2433709 -1998.5311 0 1680400 -1998.5311 -1998.5311 0.13825819 4.0323567 -4.4638079 0.84622575 -1998.5311 0 1680500 -1998.5311 -1998.5311 0.92091043 0.73358304 0.71946498 1.3096833 -1998.5311 0 1680600 -1998.5311 -1998.5311 -0.0034218986 0.027174573 -0.013348393 -0.024091876 -1998.5311 0 1680700 -1998.5311 -1998.5311 -0.014834917 -0.12355371 0.012823938 0.066225016 -1998.5311 0 1680800 -1998.5311 -1998.5311 -0.0043145091 -0.0041359705 -0.0042206221 -0.0045869349 -1998.5311 0 1680900 -1998.5311 -1998.5311 -6.3675778e-07 1.4959839e-06 -1.5692902e-06 -1.836967e-06 -1998.5311 0 1681000 -1998.5311 -1998.5311 8.918987e-08 1.121147e-07 6.1400856e-08 9.4054058e-08 -1998.5311 0 Loop time of 3.11425 on 1 procs for 915 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 = -1998.47836275 -1998.53112202 -1998.53112202 Force two-norm initial, final = 13.4858 1.33672e-10 Force max component initial, final = 12.2871 8.06864e-11 Final line search alpha, max atom move = 1 8.06864e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3548 | 2.3548 | 2.3548 | 0.0 | 75.61 Neigh | 0.37433 | 0.37433 | 0.37433 | 0.0 | 12.02 Comm | 0.13538 | 0.13538 | 0.13538 | 0.0 | 4.35 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.03 Other | | 0.2485 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 158 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681000 -1997.8107 -1997.8107 5037.753 -2662.0678 3026.209 14749.118 -1997.8107 0 1681100 -1997.849 -1997.849 117.78629 -112.50228 -0.80666578 466.66781 -1997.849 0 1681200 -1997.8491 -1997.8491 -12.114637 -8.4155354 -23.101804 -4.8265711 -1997.8491 0 1681300 -1997.8492 -1997.8492 0.54741478 1.3681108 -1.3256997 1.5998332 -1997.8492 0 1681400 -1997.8492 -1997.8492 0.66263085 -0.42546494 2.6462247 -0.23286721 -1997.8492 0 1681500 -1997.8492 -1997.8492 -0.17466704 -0.90629875 -3.3725487 3.7548464 -1997.8492 0 1681600 -1997.8492 -1997.8492 0.14089884 -0.074489337 -0.36883911 0.86602497 -1997.8492 0 1681700 -1997.8492 -1997.8492 0.0038040924 0.052975618 -0.063611875 0.022048535 -1997.8492 0 1681800 -1997.8492 -1997.8492 -0.00072544702 -0.0030125631 0.0014420169 -0.00060579478 -1997.8492 0 1681900 -1997.8492 -1997.8492 3.0493831e-06 6.5094449e-06 3.7300616e-06 -1.0913572e-06 -1997.8492 0 1681955 -1997.8492 -1997.8492 -1.3829488e-08 1.1549044e-07 -1.1414084e-07 -4.283806e-08 -1997.8492 0 Loop time of 3.2494 on 1 procs for 955 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 = -1997.81065096 -1997.84916572 -1997.84916572 Force two-norm initial, final = 11.576 1.64993e-10 Force max component initial, final = 10.6136 8.31348e-11 Final line search alpha, max atom move = 1 8.31348e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5046 | 2.5046 | 2.5046 | 0.0 | 77.08 Neigh | 0.36826 | 0.36826 | 0.36826 | 0.0 | 11.33 Comm | 0.10718 | 0.10718 | 0.10718 | 0.0 | 3.30 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.03 Other | | 0.2681 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 180 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681955 -1997.2922 -1997.2922 4052.331 -1928.5148 2373.9718 11711.536 -1997.2922 0 1682000 -1997.3152 -1997.3152 33.494634 -102.69163 -50.024271 253.1998 -1997.3152 0 1682100 -1997.3161 -1997.3161 75.772406 200.91182 -56.011466 82.416864 -1997.3161 0 1682200 -1997.3161 -1997.3161 0.83758692 -12.499137 21.338951 -6.3270529 -1997.3161 0 1682300 -1997.3162 -1997.3162 -10.861625 39.330905 -48.361836 -23.553944 -1997.3162 0 1682400 -1997.3162 -1997.3162 0.015164797 -1.7517297 0.88446304 0.91276105 -1997.3162 0 1682500 -1997.3162 -1997.3162 -0.039410359 -0.12997233 -0.26725084 0.27899209 -1997.3162 0 1682550 -1997.3162 -1997.3162 0.0037728664 0.010777856 0.00074459053 -0.00020384696 -1997.3162 0 Loop time of 2.29636 on 1 procs for 595 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 = -1997.29219149 -1997.31615254 -1997.31615254 Force two-norm initial, final = 9.15187 9.32015e-06 Force max component initial, final = 8.42991 7.75981e-06 Final line search alpha, max atom move = 1 7.75981e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6379 | 1.6379 | 1.6379 | 0.0 | 71.33 Neigh | 0.39142 | 0.39142 | 0.39142 | 0.0 | 17.05 Comm | 0.10879 | 0.10879 | 0.10879 | 0.0 | 4.74 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.03 Other | | 0.1573 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 170 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682550 -1996.9333 -1996.9333 2739.4435 -1447.3467 1602.8505 8062.8266 -1996.9333 0 1682600 -1996.9444 -1996.9444 -1084.3309 -1116.0318 -1986.7134 -150.24734 -1996.9444 0 1682700 -1996.9449 -1996.9449 81.073978 -1.5614456 59.396931 185.38645 -1996.9449 0 1682800 -1996.9449 -1996.9449 -20.248983 -16.270577 -18.013774 -26.462596 -1996.9449 0 1682900 -1996.9449 -1996.9449 -0.00079229802 0.22490953 0.31873118 -0.5460176 -1996.9449 0 1683000 -1996.9449 -1996.9449 0.14820742 0.14163692 -0.14684676 0.44983209 -1996.9449 0 1683047 -1996.9449 -1996.9449 -0.0046184885 -0.080974777 -0.039223913 0.10634322 -1996.9449 0 Loop time of 1.98918 on 1 procs for 497 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 = -1996.93330565 -1996.94490859 -1996.94490859 Force two-norm initial, final = 6.31264 0.000165198 Force max component initial, final = 5.80481 7.65606e-05 Final line search alpha, max atom move = 1 7.65606e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.381 | 1.381 | 1.381 | 0.0 | 69.42 Neigh | 0.3782 | 0.3782 | 0.3782 | 0.0 | 19.01 Comm | 0.094153 | 0.094153 | 0.094153 | 0.0 | 4.73 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.03 Other | | 0.1352 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 160 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683047 -1996.7382 -1996.7382 1528.7591 -693.43724 845.77795 4433.9365 -1996.7382 0 1683100 -1996.7417 -1996.7417 -136.7557 -383.20318 31.45947 -58.523397 -1996.7417 0 1683200 -1996.7418 -1996.7418 1.9760604 24.341192 -11.060651 -7.35236 -1996.7418 0 1683300 -1996.7418 -1996.7418 1.5656159 3.6937187 3.9586845 -2.9555554 -1996.7418 0 1683400 -1996.7418 -1996.7418 -0.064061463 0.49493072 -0.50224096 -0.18487415 -1996.7418 0 1683428 -1996.7418 -1996.7418 -0.19582432 -0.16812082 -0.33133875 -0.088013401 -1996.7418 0 Loop time of 1.54408 on 1 procs for 381 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 = -1996.73824528 -1996.7417838 -1996.7417838 Force two-norm initial, final = 3.45357 0.000347394 Force max component initial, final = 3.19267 0.000238599 Final line search alpha, max atom move = 1 0.000238599 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1345 | 1.1345 | 1.1345 | 0.0 | 73.47 Neigh | 0.20096 | 0.20096 | 0.20096 | 0.0 | 13.01 Comm | 0.10869 | 0.10869 | 0.10869 | 0.0 | 7.04 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.03 Other | | 0.09936 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683428 -1996.7075 -1996.7075 258.9442 -126.55865 144.9149 758.47635 -1996.7075 0 1683500 -1996.7076 -1996.7076 8.2687924 8.1798155 12.508114 4.118448 -1996.7076 0 1683600 -1996.7076 -1996.7076 -0.62862194 -0.67582937 -0.31170123 -0.89833521 -1996.7076 0 1683700 -1996.7076 -1996.7076 0.57696161 0.70490524 0.77907509 0.24690449 -1996.7076 0 1683800 -1996.7076 -1996.7076 0.061555067 -0.020868476 0.12162879 0.083904891 -1996.7076 0 1683900 -1996.7076 -1996.7076 -8.904568e-05 0.00019887318 -0.00033107132 -0.0001349389 -1996.7076 0 1684000 -1996.7076 -1996.7076 1.5151681e-07 -1.1498933e-06 2.0076564e-06 -4.0321264e-07 -1996.7076 0 1684100 -1996.7076 -1996.7076 -3.5490505e-08 4.1001225e-08 -2.631471e-08 -1.2115803e-07 -1996.7076 0 1684128 -1996.7076 -1996.7076 -3.9055508e-08 -4.3173853e-08 -4.1083371e-08 -3.2909299e-08 -1996.7076 0 Loop time of 2.39157 on 1 procs for 700 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.70752504 -1996.70763283 -1996.70763283 Force two-norm initial, final = 0.592631 9.01193e-11 Force max component initial, final = 0.546188 3.10905e-11 Final line search alpha, max atom move = 1 3.10905e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8982 | 1.8982 | 1.8982 | 0.0 | 79.37 Neigh | 0.13676 | 0.13676 | 0.13676 | 0.0 | 5.72 Comm | 0.060519 | 0.060519 | 0.060519 | 0.0 | 2.53 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.015981 | 0.015981 | 0.015981 | 0.0 | 0.67 Other | | 0.2799 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 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 : 1684128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684128 -1996.8413 -1996.8413 -1005.5622 444.40294 -554.52212 -2906.5675 -1996.8413 0 1684200 -1996.8427 -1996.8427 -0.54809029 -60.708061 88.845336 -29.781546 -1996.8427 0 1684300 -1996.8428 -1996.8428 -1.678267 -6.7472085 6.0015342 -4.2891266 -1996.8428 0 1684400 -1996.8428 -1996.8428 -0.72639446 -3.3982942 -0.68477528 1.9038861 -1996.8428 0 1684500 -1996.8428 -1996.8428 -0.12587172 -0.04250885 -0.13212693 -0.20297937 -1996.8428 0 1684600 -1996.8428 -1996.8428 -0.00013402523 -0.00021397647 -8.2601465e-05 -0.00010549776 -1996.8428 0 1684700 -1996.8428 -1996.8428 -8.9193346e-09 -1.1251364e-08 -5.8522952e-08 4.3016312e-08 -1996.8428 0 1684712 -1996.8428 -1996.8428 -1.0686615e-07 -1.3134624e-07 -1.1109341e-07 -7.8158805e-08 -1996.8428 0 Loop time of 2.11553 on 1 procs for 584 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 = -1996.84126967 -1996.8427688 -1996.8427688 Force two-norm initial, final = 2.25586 1.96584e-10 Force max component initial, final = 2.09309 9.45793e-11 Final line search alpha, max atom move = 1 9.45793e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6547 | 1.6547 | 1.6547 | 0.0 | 78.22 Neigh | 0.11841 | 0.11841 | 0.11841 | 0.0 | 5.60 Comm | 0.10044 | 0.10044 | 0.10044 | 0.0 | 4.75 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.03 Other | | 0.2411 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 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 : 1684712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684712 -1997.1391 -1997.1391 -2002.1422 1220.0093 -1104.4012 -6122.0346 -1997.1391 0 1684800 -1997.1463 -1997.1463 139.66409 130.31862 263.55586 25.117782 -1997.1463 0 1684900 -1997.1464 -1997.1464 6.320822 3.6846044 8.5218227 6.756039 -1997.1464 0 1685000 -1997.1464 -1997.1464 1.5579116 1.6502294 1.3017226 1.7217829 -1997.1464 0 1685100 -1997.1464 -1997.1464 -0.1467338 0.32724076 -0.2639943 -0.50344784 -1997.1464 0 1685200 -1997.1464 -1997.1464 -0.01257539 0.037668318 -0.035583075 -0.039811413 -1997.1464 0 1685300 -1997.1464 -1997.1464 -0.0056019099 0.024599692 0.0064056344 -0.047811056 -1997.1464 0 1685400 -1997.1464 -1997.1464 0.0073061729 0.0083956895 0.0018147483 0.011708081 -1997.1464 0 1685500 -1997.1464 -1997.1464 -2.0276002e-07 -3.3591013e-06 -1.6100766e-06 4.3608978e-06 -1997.1464 0 1685566 -1997.1464 -1997.1464 5.7478233e-08 4.9461762e-08 8.0615567e-08 4.2357369e-08 -1997.1464 0 Loop time of 3.08856 on 1 procs for 854 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 = -1997.13914278 -1997.14641473 -1997.14641473 Force two-norm initial, final = 4.79879 9.90906e-11 Force max component initial, final = 4.40837 5.80439e-11 Final line search alpha, max atom move = 1 5.80439e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4325 | 2.4325 | 2.4325 | 0.0 | 78.76 Neigh | 0.24449 | 0.24449 | 0.24449 | 0.0 | 7.92 Comm | 0.1031 | 0.1031 | 0.1031 | 0.0 | 3.34 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.03 Other | | 0.3073 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 1685566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685566 -1997.5986 -1997.5986 -3247.5263 1520.6217 -1788.8378 -9474.363 -1997.5986 0 1685600 -1997.6148 -1997.6148 -358.45506 -167.51801 -1164.8124 256.9652 -1997.6148 0 1685700 -1997.6159 -1997.6159 -12.87965 -41.856381 -4.0795918 7.2970232 -1997.6159 0 1685800 -1997.6159 -1997.6159 -1.4110956 0.64298593 2.1975363 -7.0738091 -1997.6159 0 1685900 -1997.6159 -1997.6159 -0.71247767 -3.7948987 -0.79494372 2.4524094 -1997.6159 0 1686000 -1997.6159 -1997.6159 -0.63318421 0.37806608 -0.65616121 -1.6214575 -1997.6159 0 1686100 -1997.6159 -1997.6159 -0.0034257511 0.0039902986 -0.010848715 -0.0034188367 -1997.6159 0 1686200 -1997.6159 -1997.6159 -0.0021388482 -6.5905921e-05 -0.0019182509 -0.0044323878 -1997.6159 0 1686300 -1997.6159 -1997.6159 4.3713706e-06 1.3428504e-05 -2.7942277e-06 2.4798354e-06 -1997.6159 0 1686400 -1997.6159 -1997.6159 3.3476508e-07 1.0754138e-07 4.7696367e-07 4.1979019e-07 -1997.6159 0 1686405 -1997.6159 -1997.6159 -3.2116387e-07 -4.1466733e-07 -9.0442447e-08 -4.5838182e-07 -1997.6159 0 Loop time of 3.21553 on 1 procs for 839 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 = -1997.59856305 -1997.61591357 -1997.61591357 Force two-norm initial, final = 7.38225 4.58628e-10 Force max component initial, final = 6.82155 3.3004e-10 Final line search alpha, max atom move = 1 3.3004e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4194 | 2.4194 | 2.4194 | 0.0 | 75.24 Neigh | 0.28351 | 0.28351 | 0.28351 | 0.0 | 8.82 Comm | 0.13482 | 0.13482 | 0.13482 | 0.0 | 4.19 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.03 Other | | 0.3765 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 150 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686405 -1998.21 -1998.21 -4157.5743 2135.1619 -2462.5614 -12145.324 -1998.21 0 1686500 -1998.24 -1998.24 261.6899 1057.265 321.15529 -593.35054 -1998.24 0 1686600 -1998.2402 -1998.2402 -92.047309 -50.224456 -153.58953 -72.327937 -1998.2402 0 1686700 -1998.2402 -1998.2402 -5.9848245 -8.0699765 -1.3633518 -8.5211452 -1998.2402 0 1686800 -1998.2402 -1998.2402 -1.4346172 0.99651747 -3.5573749 -1.7429942 -1998.2402 0 1686900 -1998.2402 -1998.2402 -0.21851923 -0.10362061 -0.16336499 -0.38857207 -1998.2402 0 1686981 -1998.2402 -1998.2402 -0.002582038 -0.0098237847 -0.022050111 0.024127781 -1998.2402 0 Loop time of 2.35943 on 1 procs for 576 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 = -1998.2100291 -1998.24016813 -1998.24016813 Force two-norm initial, final = 9.52482 2.72706e-05 Force max component initial, final = 8.74304 1.73693e-05 Final line search alpha, max atom move = 1 1.73693e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.595 | 1.595 | 1.595 | 0.0 | 67.60 Neigh | 0.50987 | 0.50987 | 0.50987 | 0.0 | 21.61 Comm | 0.072754 | 0.072754 | 0.072754 | 0.0 | 3.08 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.03 Other | | 0.181 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 176 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686981 -1998.9552 -1998.9552 -5006.3932 2604.574 -3101.2346 -14522.519 -1998.9552 0 1687000 -1998.9937 -1998.9937 -172.99446 -2034.6518 1360.9397 154.7287 -1998.9937 0 1687100 -1998.9988 -1998.9988 -51.120032 23.513317 -130.33429 -46.539124 -1998.9988 0 1687200 -1998.9989 -1998.9989 -4.9475521 -6.2646228 -1.7407245 -6.8373091 -1998.9989 0 1687300 -1998.9989 -1998.9989 19.338863 -1.68816 43.470908 16.233842 -1998.9989 0 1687400 -1998.9989 -1998.9989 0.82880971 3.1757139 2.3974819 -3.0867666 -1998.9989 0 1687500 -1998.9989 -1998.9989 -0.066339303 -0.1965928 0.0086278755 -0.011052991 -1998.9989 0 1687511 -1998.9989 -1998.9989 0.10847826 0.086152668 0.12295214 0.11632996 -1998.9989 0 Loop time of 2.12683 on 1 procs for 530 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 = -1998.95516942 -1998.99892895 -1998.99892895 Force two-norm initial, final = 11.4185 0.000214903 Force max component initial, final = 10.4518 8.84671e-05 Final line search alpha, max atom move = 1 8.84671e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3861 | 1.3861 | 1.3861 | 0.0 | 65.17 Neigh | 0.48185 | 0.48185 | 0.48185 | 0.0 | 22.66 Comm | 0.095631 | 0.095631 | 0.095631 | 0.0 | 4.50 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.03 Other | | 0.1625 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 182 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687511 -1999.7984 -1999.7984 -5682.5624 3052.5061 -3729.367 -16370.826 -1999.7984 0 1687600 -1999.8529 -1999.8529 432.21921 5.2768604 834.15456 457.22622 -1999.8529 0 1687700 -1999.8532 -1999.8532 1.2893511 -3.7939016 -3.4325911 11.094546 -1999.8532 0 1687800 -1999.8532 -1999.8532 7.3800817 7.3393638 8.4660712 6.33481 -1999.8532 0 1687900 -1999.8532 -1999.8532 -0.7151721 -1.8034989 0.97026511 -1.3122824 -1999.8532 0 1688000 -1999.8532 -1999.8532 -0.8345645 -2.7197785 -2.5898178 2.8059028 -1999.8532 0 1688100 -1999.8532 -1999.8532 -0.012808118 0.29086858 -0.15854515 -0.17074778 -1999.8532 0 1688200 -1999.8532 -1999.8532 0.00082460534 -0.0099638479 0.00025495747 0.012182706 -1999.8532 0 1688300 -1999.8532 -1999.8532 -6.3781207e-07 -6.5355302e-07 -5.6121104e-07 -6.9867215e-07 -1999.8532 0 1688307 -1999.8532 -1999.8532 3.5596193e-07 6.1988336e-07 2.9186536e-07 1.5613706e-07 -1999.8532 0 Loop time of 3.06712 on 1 procs for 796 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 = -1999.79839847 -1999.85319731 -1999.85319731 Force two-norm initial, final = 12.9022 8.68538e-10 Force max component initial, final = 11.7786 4.4581e-10 Final line search alpha, max atom move = 1 4.4581e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3211 | 2.3211 | 2.3211 | 0.0 | 75.68 Neigh | 0.39765 | 0.39765 | 0.39765 | 0.0 | 12.96 Comm | 0.072894 | 0.072894 | 0.072894 | 0.0 | 2.38 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.03 Other | | 0.2743 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 179 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688307 -2000.6717 -2000.6717 -5659.7262 3666.5614 -4191.7966 -16453.943 -2000.6717 0 1688400 -2000.7281 -2000.7281 44.181536 -46.358505 -56.419418 235.32253 -2000.7281 0 1688500 -2000.7285 -2000.7285 3.8527905 0.85247272 4.0632396 6.6426593 -2000.7285 0 1688600 -2000.7285 -2000.7285 -13.208308 17.649952 -38.348121 -18.926756 -2000.7285 0 1688700 -2000.7285 -2000.7285 -0.29226668 -1.7386763 -0.72941906 1.5912953 -2000.7285 0 1688800 -2000.7285 -2000.7285 0.060323473 0.011076764 0.11486934 0.055024314 -2000.7285 0 1688834 -2000.7285 -2000.7285 0.001660198 -0.00706533 0.001511597 0.010534327 -2000.7285 0 Loop time of 2.20286 on 1 procs for 527 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 = -2000.67174081 -2000.72852197 -2000.72852197 Force two-norm initial, final = 13.1309 1.49204e-05 Force max component initial, final = 11.8348 7.57746e-06 Final line search alpha, max atom move = 1 7.57746e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4176 | 1.4176 | 1.4176 | 0.0 | 64.35 Neigh | 0.47615 | 0.47615 | 0.47615 | 0.0 | 21.61 Comm | 0.12735 | 0.12735 | 0.12735 | 0.0 | 5.78 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.03 Other | | 0.181 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 186 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688834 -2001.4604 -2001.4604 -5104.6865 4012.9702 -4545.0325 -14781.997 -2001.4604 0 1688900 -2001.5051 -2001.5051 -233.41721 31.371072 -68.567301 -663.05539 -2001.5051 0 1689000 -2001.5058 -2001.5058 65.865169 -13.497966 -114.16884 325.26231 -2001.5058 0 1689100 -2001.5058 -2001.5058 -16.558691 -11.225529 -32.659401 -5.7911409 -2001.5058 0 1689200 -2001.5058 -2001.5058 -1.3880926 -2.516239 -0.063244235 -1.5847947 -2001.5058 0 1689300 -2001.5058 -2001.5058 3.0349116 7.2033328 1.284006 0.6173961 -2001.5058 0 1689313 -2001.5058 -2001.5058 -0.76529869 -0.88444361 -0.84768598 -0.56376649 -2001.5058 0 Loop time of 1.94808 on 1 procs for 479 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 = -2001.46041093 -2001.50582162 -2001.50582162 Force two-norm initial, final = 12.0425 0.00111996 Force max component initial, final = 10.6289 0.000635667 Final line search alpha, max atom move = 1 0.000635667 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3 | 1.3 | 1.3 | 0.0 | 66.73 Neigh | 0.38723 | 0.38723 | 0.38723 | 0.0 | 19.88 Comm | 0.12409 | 0.12409 | 0.12409 | 0.0 | 6.37 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.03 Other | | 0.136 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 172 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689313 -2002.0006 -2002.0006 -3353.2797 4324.6321 -4566.7687 -9817.7026 -2002.0006 0 1689400 -2002.0211 -2002.0211 122.89767 572.70274 -238.61107 34.601332 -2002.0211 0 1689500 -2002.0213 -2002.0213 7.2683905 1.9087024 -3.8882917 23.784761 -2002.0213 0 1689600 -2002.0213 -2002.0213 -3.2272489 -5.9111584 -1.5220967 -2.2484915 -2002.0213 0 1689700 -2002.0213 -2002.0213 0.33828432 0.51700382 -3.3969459 3.894795 -2002.0213 0 1689800 -2002.0213 -2002.0213 -1.465624 -1.1345106 -0.6863099 -2.5760516 -2002.0213 0 1689900 -2002.0213 -2002.0213 -1.509555 -3.0410724 -1.9433075 0.45571483 -2002.0213 0 1690000 -2002.0213 -2002.0213 -0.72020835 -0.86450897 -1.3256939 0.029577818 -2002.0213 0 1690100 -2002.0213 -2002.0213 -0.1263188 -0.39209308 -0.072266648 0.085403313 -2002.0213 0 1690200 -2002.0213 -2002.0213 -0.058556418 -0.20573493 -0.35941981 0.38948549 -2002.0213 0 1690300 -2002.0213 -2002.0213 0.0052438602 -0.029365511 0.06395717 -0.018860079 -2002.0213 0 1690400 -2002.0213 -2002.0213 -0.013280607 -0.030968632 -0.043858546 0.034985357 -2002.0213 0 1690500 -2002.0213 -2002.0213 3.3960465e-05 3.5171603e-05 3.5657296e-05 3.1052496e-05 -2002.0213 0 1690600 -2002.0213 -2002.0213 2.5143988e-07 3.2397617e-07 3.5821447e-07 7.2129004e-08 -2002.0213 0 1690610 -2002.0213 -2002.0213 -1.1446747e-07 -6.8639375e-08 -3.562218e-07 8.1458754e-08 -2002.0213 0 Loop time of 4.69353 on 1 procs for 1297 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 = -2002.00059205 -2002.02129226 -2002.02129226 Force two-norm initial, final = 8.73288 2.77332e-10 Force max component initial, final = 7.05751 2.56066e-10 Final line search alpha, max atom move = 1 2.56066e-10 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5153 | 3.5153 | 3.5153 | 0.0 | 74.90 Neigh | 0.49704 | 0.49704 | 0.49704 | 0.0 | 10.59 Comm | 0.1868 | 0.1868 | 0.1868 | 0.0 | 3.98 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.01 Modify | 0.0014935 | 0.0014935 | 0.0014935 | 0.0 | 0.03 Other | | 0.4926 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 190 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690610 -2002.1032 -2002.1032 -486.63684 4466.0528 -4133.151 -1792.8124 -2002.1032 0 1690700 -2002.1043 -2002.1043 -16.393773 -15.987178 -40.686064 7.4919228 -2002.1043 0 1690800 -2002.1043 -2002.1043 3.9536733 6.2713586 9.6147126 -4.0250512 -2002.1043 0 1690900 -2002.1043 -2002.1043 0.68298957 -0.62654071 0.48322456 2.1922849 -2002.1043 0 1691000 -2002.1043 -2002.1043 0.024974248 0.043872158 -0.0064180409 0.037468628 -2002.1043 0 1691100 -2002.1043 -2002.1043 0.0033292474 -0.018803066 0.014764873 0.014025935 -2002.1043 0 1691154 -2002.1043 -2002.1043 0.00087359311 0.00084119397 0.00084301577 0.00093656958 -2002.1043 0 Loop time of 1.95792 on 1 procs for 544 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 = -2002.10317219 -2002.10432247 -2002.10432247 Force two-norm initial, final = 4.58175 1.2442e-06 Force max component initial, final = 3.20991 6.73157e-07 Final line search alpha, max atom move = 1 6.73157e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5126 | 1.5126 | 1.5126 | 0.0 | 77.26 Neigh | 0.19466 | 0.19466 | 0.19466 | 0.0 | 9.94 Comm | 0.10162 | 0.10162 | 0.10162 | 0.0 | 5.19 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.03 Other | | 0.1483 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 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 : 1691154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691154 -2001.6436 -2001.6436 3201.7719 4163.7844 -3269.5336 8711.065 -2001.6436 0 1691200 -2001.6576 -2001.6576 -221.09045 -666.14512 -89.446928 92.320703 -2001.6576 0 1691300 -2001.6584 -2001.6584 12.86801 13.615265 12.615424 12.373341 -2001.6584 0 1691400 -2001.6584 -2001.6584 34.38726 31.82587 22.574353 48.761558 -2001.6584 0 1691500 -2001.6584 -2001.6584 1.1310902 -13.443522 6.3685725 10.46822 -2001.6584 0 1691546 -2001.6584 -2001.6584 -0.18095995 0.56294974 -0.26587537 -0.83995421 -2001.6584 0 Loop time of 1.59368 on 1 procs for 392 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 = -2001.64358052 -2001.65839079 -2001.65839079 Force two-norm initial, final = 7.64605 0.000993064 Force max component initial, final = 6.26079 0.000603669 Final line search alpha, max atom move = 1 0.000603669 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1924 | 1.1924 | 1.1924 | 0.0 | 74.82 Neigh | 0.23213 | 0.23213 | 0.23213 | 0.0 | 14.57 Comm | 0.040161 | 0.040161 | 0.040161 | 0.0 | 2.52 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.03 Other | | 0.1284 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691546 -2000.6559 -2000.6559 6906.0011 3440.3444 -2213.5548 19491.214 -2000.6559 0 1691600 -2000.7221 -2000.7221 270.46096 819.38931 -297.17541 289.16899 -2000.7221 0 1691700 -2000.7247 -2000.7247 7.666135 -8.6829941 18.603589 13.07781 -2000.7247 0 1691800 -2000.7248 -2000.7248 7.8289562 9.9382827 -1.365896 14.914482 -2000.7248 0 1691900 -2000.7248 -2000.7248 -5.2777037 -12.855806 0.18409232 -3.1613971 -2000.7248 0 1692000 -2000.7248 -2000.7248 0.1090949 0.15111555 0.16010605 0.016063107 -2000.7248 0 1692100 -2000.7248 -2000.7248 0.050957299 0.11708471 0.021941393 0.013845793 -2000.7248 0 1692102 -2000.7248 -2000.7248 0.0015474833 -0.0015272557 0.0071401651 -0.00097045947 -2000.7248 0 Loop time of 2.23005 on 1 procs for 556 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 = -2000.65593197 -2000.72475804 -2000.72475804 Force two-norm initial, final = 15.1187 1.47489e-05 Force max component initial, final = 14.0107 5.13444e-06 Final line search alpha, max atom move = 1 5.13444e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.573 | 1.573 | 1.573 | 0.0 | 70.54 Neigh | 0.35266 | 0.35266 | 0.35266 | 0.0 | 15.81 Comm | 0.089359 | 0.089359 | 0.089359 | 0.0 | 4.01 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.03 Other | | 0.2143 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 170 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692102 -1999.3266 -1999.3266 9574.9635 2210.1509 -1189.7248 27704.465 -1999.3266 0 1692200 -1999.4585 -1999.4585 -862.65168 -918.88154 815.35118 -2484.4247 -1999.4585 0 1692300 -1999.4593 -1999.4593 -40.27423 16.538434 -47.126325 -90.234797 -1999.4593 0 1692400 -1999.4593 -1999.4593 -10.338877 -3.3128163 -20.215683 -7.4881315 -1999.4593 0 1692500 -1999.4593 -1999.4593 4.4913097 0.55149671 7.4693313 5.453101 -1999.4593 0 1692600 -1999.4593 -1999.4593 0.31799467 0.26771876 0.27791809 0.40834715 -1999.4593 0 1692700 -1999.4593 -1999.4593 -0.048147685 -0.043777373 -0.066076022 -0.034589659 -1999.4593 0 1692800 -1999.4593 -1999.4593 0.010947724 0.010090192 -0.0025752587 0.025328238 -1999.4593 0 1692900 -1999.4593 -1999.4593 1.0092901e-07 -1.8575267e-05 1.2300873e-05 6.577181e-06 -1999.4593 0 1693000 -1999.4593 -1999.4593 3.1502836e-07 2.695052e-07 -2.2027647e-06 2.8783446e-06 -1999.4593 0 1693094 -1999.4593 -1999.4593 -3.995252e-08 -1.8641078e-07 7.1622458e-08 -5.0692422e-09 -1999.4593 0 Loop time of 3.74305 on 1 procs for 992 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 = -1999.32662758 -1999.45927838 -1999.45927838 Force two-norm initial, final = 21.1494 1.71362e-10 Force max component initial, final = 19.921 1.34111e-10 Final line search alpha, max atom move = 1 1.34111e-10 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7378 | 2.7378 | 2.7378 | 0.0 | 73.14 Neigh | 0.43617 | 0.43617 | 0.43617 | 0.0 | 11.65 Comm | 0.18132 | 0.18132 | 0.18132 | 0.0 | 4.84 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.03 Other | | 0.3864 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 219 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693094 -1997.8725 -1997.8725 10909.651 806.56959 -293.12167 32215.506 -1997.8725 0 1693100 -1997.9901 -1997.9901 -928.99027 -134.85226 16.482899 -2668.6015 -1997.9901 0 1693200 -1998.0442 -1998.0442 -23.912747 36.759358 2.0919515 -110.58955 -1998.0442 0 1693300 -1998.0445 -1998.0445 82.371386 -11.254517 133.49347 124.87521 -1998.0445 0 1693400 -1998.0446 -1998.0446 -1.0941783 -10.850783 27.350896 -19.782647 -1998.0446 0 1693500 -1998.0446 -1998.0446 -3.0983398 -5.7024812 -3.4765872 -0.11595084 -1998.0446 0 1693600 -1998.0446 -1998.0446 -0.082365356 0.1789291 -0.27012292 -0.15590224 -1998.0446 0 1693700 -1998.0446 -1998.0446 -0.0081229496 -0.11568153 0.06441837 0.026894309 -1998.0446 0 1693800 -1998.0446 -1998.0446 -0.15200171 -0.12971772 -0.12970508 -0.19658233 -1998.0446 0 1693900 -1998.0446 -1998.0446 4.2000692e-05 -3.9025741e-05 -0.00010844713 0.00027347495 -1998.0446 0 1694000 -1998.0446 -1998.0446 -1.4138668e-08 3.754411e-08 -1.7124157e-07 9.1281457e-08 -1998.0446 0 1694049 -1998.0446 -1998.0446 2.7311294e-08 -1.2684102e-07 8.725244e-08 1.2152246e-07 -1998.0446 0 Loop time of 3.54413 on 1 procs for 955 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 = -1997.87252598 -1998.04457466 -1998.04457466 Force two-norm initial, final = 24.4921 1.61382e-10 Force max component initial, final = 23.175 9.13046e-11 Final line search alpha, max atom move = 1 9.13046e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5855 | 2.5855 | 2.5855 | 0.0 | 72.95 Neigh | 0.44457 | 0.44457 | 0.44457 | 0.0 | 12.54 Comm | 0.13986 | 0.13986 | 0.13986 | 0.0 | 3.95 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.03 Other | | 0.3728 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 182 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694049 -1996.4494 -1996.4494 11137.282 -233.18678 233.54782 33411.485 -1996.4494 0 1694100 -1996.6213 -1996.6213 -409.47601 -547.94407 249.04025 -929.5242 -1996.6213 0 1694200 -1996.6287 -1996.6287 -32.211415 -77.323732 -78.27767 58.967158 -1996.6287 0 1694300 -1996.6288 -1996.6288 4.8171175 5.3468012 -3.4257445 12.530296 -1996.6288 0 1694400 -1996.6288 -1996.6288 0.20224208 0.43903911 -0.66842677 0.8361139 -1996.6288 0 1694500 -1996.6288 -1996.6288 0.52154739 0.55491845 0.88218145 0.12754226 -1996.6288 0 1694600 -1996.6288 -1996.6288 0.72034838 0.78229684 0.75275418 0.62599413 -1996.6288 0 1694700 -1996.6288 -1996.6288 0.1367535 0.20051176 0.093262981 0.11648575 -1996.6288 0 1694800 -1996.6288 -1996.6288 -0.066428216 -0.028013052 -0.096765204 -0.074506391 -1996.6288 0 1694900 -1996.6288 -1996.6288 3.7789295e-06 -3.4530756e-05 4.3733992e-05 2.1335526e-06 -1996.6288 0 1694955 -1996.6288 -1996.6288 1.1334592e-06 2.3245029e-06 -5.9358243e-07 1.6694573e-06 -1996.6288 0 Loop time of 3.45566 on 1 procs for 906 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 = -1996.44936689 -1996.62879376 -1996.62879376 Force two-norm initial, final = 25.3634 2.25207e-09 Force max component initial, final = 24.0479 1.67418e-09 Final line search alpha, max atom move = 1 1.67418e-09 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5473 | 2.5473 | 2.5473 | 0.0 | 73.71 Neigh | 0.4368 | 0.4368 | 0.4368 | 0.0 | 12.64 Comm | 0.099439 | 0.099439 | 0.099439 | 0.0 | 2.88 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.03 Other | | 0.3709 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 182 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694955 -1995.1388 -1995.1388 10546.722 -895.01106 425.9913 32109.187 -1995.1388 0 1695000 -1995.2938 -1995.2938 -6000.0202 -5348.1611 -6019.9698 -6631.9298 -1995.2938 0 1695100 -1995.302 -1995.302 129.18155 88.986693 179.78946 118.76849 -1995.302 0 1695200 -1995.302 -1995.302 -6.4146197 -4.8706789 -3.1799798 -11.1932 -1995.302 0 1695300 -1995.302 -1995.302 -0.2740693 -0.34984392 -0.48116649 0.0088025271 -1995.302 0 1695400 -1995.302 -1995.302 -0.0072796411 0.088578902 -0.014163782 -0.096254044 -1995.302 0 1695500 -1995.302 -1995.302 -2.4192694e-05 -1.9752434e-06 -0.00021367645 0.00014307361 -1995.302 0 1695563 -1995.302 -1995.302 8.4193327e-06 9.2173948e-06 6.8429569e-06 9.1976466e-06 -1995.302 0 Loop time of 2.34016 on 1 procs for 608 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 = -1995.13884468 -1995.30203549 -1995.30203549 Force two-norm initial, final = 24.3584 1.19847e-08 Force max component initial, final = 23.1232 6.64212e-09 Final line search alpha, max atom move = 1 6.64212e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6374 | 1.6374 | 1.6374 | 0.0 | 69.97 Neigh | 0.42348 | 0.42348 | 0.42348 | 0.0 | 18.10 Comm | 0.08725 | 0.08725 | 0.08725 | 0.0 | 3.73 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.03 Other | | 0.1912 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 173 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695563 -1993.9791 -1993.9791 9639.2535 -1303.3366 598.58024 29622.517 -1993.9791 0 1695600 -1994.1072 -1994.1072 -1038.6851 1164.5056 -5062.0762 781.51538 -1994.1072 0 1695700 -1994.1152 -1994.1152 49.406084 73.571433 24.104596 50.542223 -1994.1152 0 1695800 -1994.1155 -1994.1155 -19.237529 -18.521052 -37.171414 -2.0201198 -1994.1155 0 1695900 -1994.1155 -1994.1155 -10.730242 -24.114774 26.476456 -34.552406 -1994.1155 0 1696000 -1994.1155 -1994.1155 -0.6938059 -0.92854067 -0.65230828 -0.50056876 -1994.1155 0 1696100 -1994.1155 -1994.1155 -0.18626408 -0.28410308 0.059842287 -0.33453144 -1994.1155 0 1696200 -1994.1155 -1994.1155 -0.0028129519 -0.00092344066 -0.0079842472 0.00046883217 -1994.1155 0 1696300 -1994.1155 -1994.1155 -0.0029020339 -0.0032975737 -0.0030894167 -0.0023191112 -1994.1155 0 1696400 -1994.1155 -1994.1155 6.8166563e-07 7.4610566e-07 9.3143021e-07 3.6746101e-07 -1994.1155 0 1696416 -1994.1155 -1994.1155 -3.00497e-07 -2.3261347e-07 -1.0122874e-06 3.4340991e-07 -1994.1155 0 Loop time of 3.12484 on 1 procs for 853 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 = -1993.97906001 -1994.11548065 -1994.11548065 Force two-norm initial, final = 22.4444 8.08039e-10 Force max component initial, final = 21.344 7.29723e-10 Final line search alpha, max atom move = 1 7.29723e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.346 | 2.346 | 2.346 | 0.0 | 75.08 Neigh | 0.42535 | 0.42535 | 0.42535 | 0.0 | 13.61 Comm | 0.10272 | 0.10272 | 0.10272 | 0.0 | 3.29 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.03 Other | | 0.2495 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 167 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696416 -1992.9865 -1992.9865 8244.2862 -1539.2043 625.26076 25646.802 -1992.9865 0 1696500 -1993.0892 -1993.0892 -116.81803 -108.49905 -117.86762 -124.08741 -1993.0892 0 1696600 -1993.0904 -1993.0904 8.0827574 -228.94591 57.660861 195.53332 -1993.0904 0 1696700 -1993.0905 -1993.0905 8.5318907 14.332306 0.032455149 11.230911 -1993.0905 0 1696800 -1993.0905 -1993.0905 -23.350164 7.8669718 -90.779449 12.861984 -1993.0905 0 1696900 -1993.0905 -1993.0905 -1.9856913 -2.0909005 -2.3185049 -1.5476687 -1993.0905 0 1697000 -1993.0905 -1993.0905 -0.16711343 -1.3439261 0.15190589 0.69067995 -1993.0905 0 1697100 -1993.0905 -1993.0905 -0.28818752 -0.63656213 -0.44373753 0.2157371 -1993.0905 0 1697200 -1993.0905 -1993.0905 -0.12175704 -0.5110906 0.24134902 -0.095529542 -1993.0905 0 1697300 -1993.0905 -1993.0905 -0.013056175 -0.051238396 0.081516268 -0.069446398 -1993.0905 0 1697400 -1993.0905 -1993.0905 -0.0033056328 -0.00074935744 -0.0037313449 -0.005436196 -1993.0905 0 1697403 -1993.0905 -1993.0905 0.0030334756 0.0026947903 0.0054275552 0.00097808133 -1993.0905 0 Loop time of 3.78606 on 1 procs for 987 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 = -1992.98647278 -1993.09054925 -1993.09054925 Force two-norm initial, final = 19.4539 5.79163e-06 Force max component initial, final = 18.489 3.91434e-06 Final line search alpha, max atom move = 1 3.91434e-06 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6546 | 2.6546 | 2.6546 | 0.0 | 70.11 Neigh | 0.60105 | 0.60105 | 0.60105 | 0.0 | 15.88 Comm | 0.16433 | 0.16433 | 0.16433 | 0.0 | 4.34 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.01 Modify | 0.0011885 | 0.0011885 | 0.0011885 | 0.0 | 0.03 Other | | 0.3646 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 247 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697403 -1992.1558 -1992.1558 6891.3112 -1565.1807 525.62618 21713.488 -1992.1558 0 1697500 -1992.2304 -1992.2304 -28.077529 -743.57221 144.08874 515.25088 -1992.2304 0 1697600 -1992.2309 -1992.2309 -19.255766 -31.950615 0.21717941 -26.033864 -1992.2309 0 1697700 -1992.2309 -1992.2309 3.0039539 0.65056727 -1.6602109 10.021505 -1992.2309 0 1697800 -1992.2309 -1992.2309 -0.97278251 -1.6091725 -0.46900243 -0.84017256 -1992.2309 0 1697810 -1992.2309 -1992.2309 0.017710516 0.1538683 0.4716919 -0.57242865 -1992.2309 0 Loop time of 1.68167 on 1 procs for 407 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 = -1992.15577071 -1992.23091332 -1992.23091332 Force two-norm initial, final = 16.4721 0.000552595 Force max component initial, final = 15.6605 0.000412854 Final line search alpha, max atom move = 1 0.000412854 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0399 | 1.0399 | 1.0399 | 0.0 | 61.84 Neigh | 0.4023 | 0.4023 | 0.4023 | 0.0 | 23.92 Comm | 0.065986 | 0.065986 | 0.065986 | 0.0 | 3.92 Output | 0.015756 | 0.015756 | 0.015756 | 0.0 | 0.94 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.03 Other | | 0.1572 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 159 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697810 -1991.4832 -1991.4832 5460.2541 -1568.4116 379.21369 17569.96 -1991.4832 0 1697900 -1991.5328 -1991.5328 613.07151 8.3894686 991.48569 839.33938 -1991.5328 0 1698000 -1991.5333 -1991.5333 3.7903557 6.5161062 -38.090543 42.945504 -1991.5333 0 1698100 -1991.5333 -1991.5333 0.7228898 40.954855 -25.942949 -12.843236 -1991.5333 0 1698200 -1991.5333 -1991.5333 -1.6975204 1.5984075 -6.1235568 -0.56741194 -1991.5333 0 1698300 -1991.5333 -1991.5333 -2.6542495 -1.5970005 2.1386908 -8.5044387 -1991.5333 0 1698334 -1991.5333 -1991.5333 -0.43217597 0.13235555 -0.32658622 -1.1022972 -1991.5333 0 Loop time of 2.12057 on 1 procs for 524 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 = -1991.48318185 -1991.53334011 -1991.53334011 Force two-norm initial, final = 13.3457 0.00109797 Force max component initial, final = 12.6771 0.000795327 Final line search alpha, max atom move = 1 0.000795327 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.471 | 1.471 | 1.471 | 0.0 | 69.37 Neigh | 0.39479 | 0.39479 | 0.39479 | 0.0 | 18.62 Comm | 0.084404 | 0.084404 | 0.084404 | 0.0 | 3.98 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.03 Other | | 0.1696 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 182 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 : 1698334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698334 -1990.9623 -1990.9623 4229.3501 -1318.423 336.79898 13669.674 -1990.9623 0 1698400 -1990.9924 -1990.9924 151.22351 1048.3094 -443.87034 -150.76849 -1990.9924 0 1698500 -1990.993 -1990.993 -14.734224 -7.5790623 -20.94747 -15.676139 -1990.993 0 1698600 -1990.993 -1990.993 -2.9220268 -2.8139969 -4.0289203 -1.9231633 -1990.993 0 1698700 -1990.993 -1990.993 1.0202388 -0.11101174 -0.49115478 3.6628831 -1990.993 0 1698800 -1990.993 -1990.993 1.2988227 0.90071299 1.3082471 1.687508 -1990.993 0 1698900 -1990.993 -1990.993 -0.077069383 0.13683189 -0.35682423 -0.011215805 -1990.993 0 1699000 -1990.993 -1990.993 0.13571603 0.188638 0.14661607 0.071894011 -1990.993 0 1699100 -1990.993 -1990.993 3.396592e-05 -0.00023558184 -0.00047887685 0.00081635645 -1990.993 0 1699200 -1990.993 -1990.993 -2.7458612e-07 -5.3470718e-07 -1.5119274e-07 -1.3785845e-07 -1990.993 0 1699248 -1990.993 -1990.993 -3.4864068e-07 2.0561607e-07 -6.5690572e-07 -5.9463239e-07 -1990.993 0 Loop time of 3.25924 on 1 procs for 914 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 = -1990.96231358 -1990.99295922 -1990.99295922 Force two-norm initial, final = 10.3841 6.91648e-10 Force max component initial, final = 9.86615 4.74234e-10 Final line search alpha, max atom move = 1 4.74234e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.452 | 2.452 | 2.452 | 0.0 | 75.23 Neigh | 0.33917 | 0.33917 | 0.33917 | 0.0 | 10.41 Comm | 0.092012 | 0.092012 | 0.092012 | 0.0 | 2.82 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.03 Other | | 0.3748 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 158 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699248 -1990.5879 -1990.5879 3118.7443 -838.79469 313.52999 9881.4977 -1990.5879 0 1699300 -1990.6035 -1990.6035 -371.01552 270.1466 -897.78334 -485.40983 -1990.6035 0 1699400 -1990.6041 -1990.6041 -4.7039066 -5.2807722 -3.1592864 -5.6716612 -1990.6041 0 1699500 -1990.6041 -1990.6041 12.990849 18.367615 9.8739334 10.730997 -1990.6041 0 1699600 -1990.6041 -1990.6041 -0.67522981 1.1692208 1.3540533 -4.5489635 -1990.6041 0 1699700 -1990.6041 -1990.6041 -0.0090010093 -0.14297673 1.0308871 -0.91491337 -1990.6041 0 1699800 -1990.6041 -1990.6041 -6.2376642e-05 0.13221912 -8.0745512e-05 -0.13232551 -1990.6041 0 1699900 -1990.6041 -1990.6041 0.012003113 0.018446365 0.051781419 -0.034218445 -1990.6041 0 1700000 -1990.6041 -1990.6041 -0.090798571 -0.13670834 -0.088730989 -0.046956386 -1990.6041 0 1700100 -1990.6041 -1990.6041 -0.00061189924 -0.003615764 0.0044943198 -0.0027142535 -1990.6041 0 1700116 -1990.6041 -1990.6041 -0.00013191911 -0.00055292331 0.00024533021 -8.8164214e-05 -1990.6041 0 Loop time of 3.07441 on 1 procs for 868 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 = -1990.5879051 -1990.60406708 -1990.60406708 Force two-norm initial, final = 7.49581 7.05631e-07 Force max component initial, final = 7.13385 3.9926e-07 Final line search alpha, max atom move = 1 3.9926e-07 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3936 | 2.3936 | 2.3936 | 0.0 | 77.86 Neigh | 0.25362 | 0.25362 | 0.25362 | 0.0 | 8.25 Comm | 0.1121 | 0.1121 | 0.1121 | 0.0 | 3.65 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.03 Other | | 0.3139 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 126 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 : 1700116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700116 -1990.3545 -1990.3545 1881.394 -643.88157 162.50659 6125.5569 -1990.3545 0 1700200 -1990.3607 -1990.3607 -81.383817 -117.53751 57.79458 -184.40853 -1990.3607 0 1700300 -1990.3608 -1990.3608 2.2022317 -3.503535 0.42295347 9.6872768 -1990.3608 0 1700400 -1990.3608 -1990.3608 -1.4880611 -2.3597424 11.925766 -14.030207 -1990.3608 0 1700500 -1990.3608 -1990.3608 0.3959893 0.62912676 0.28807134 0.27076979 -1990.3608 0 1700600 -1990.3608 -1990.3608 -0.0042456333 0.04890677 -0.065009603 0.003365933 -1990.3608 0 1700700 -1990.3608 -1990.3608 -0.0017934155 -0.00233799 -0.0011286011 -0.0019136554 -1990.3608 0 1700800 -1990.3608 -1990.3608 -4.1130459e-06 0.00014277485 -7.6981761e-05 -7.8132226e-05 -1990.3608 0 1700900 -1990.3608 -1990.3608 2.5760115e-07 4.763381e-07 -7.2867133e-08 3.6933247e-07 -1990.3608 0 1700945 -1990.3608 -1990.3608 4.9218022e-08 -2.8844448e-09 1.1431024e-07 3.622827e-08 -1990.3608 0 Loop time of 2.85903 on 1 procs for 829 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 = -1990.35445338 -1990.36076237 -1990.36076237 Force two-norm initial, final = 4.65309 1.18216e-10 Force max component initial, final = 4.42314 8.255e-11 Final line search alpha, max atom move = 1 8.255e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1018 | 2.1018 | 2.1018 | 0.0 | 73.51 Neigh | 0.31476 | 0.31476 | 0.31476 | 0.0 | 11.01 Comm | 0.099701 | 0.099701 | 0.099701 | 0.0 | 3.49 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.03 Other | | 0.3417 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62485 ave 62485 max 62485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62485 Ave neighs/atom = 538.664 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 : 1700945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700945 -1990.2597 -1990.2597 820.92789 -141.46367 68.526907 2535.7204 -1990.2597 0 1701000 -1990.2607 -1990.2607 -91.517567 -223.7864 -185.75968 134.99338 -1990.2607 0 1701100 -1990.2608 -1990.2608 -1.7216859 -5.7195331 9.0265416 -8.4720662 -1990.2608 0 1701200 -1990.2608 -1990.2608 0.52714282 1.3065286 1.5860142 -1.3111143 -1990.2608 0 1701300 -1990.2608 -1990.2608 0.14525006 0.29308249 -0.22245648 0.36512418 -1990.2608 0 1701400 -1990.2608 -1990.2608 0.08658844 0.15274217 0.21360023 -0.10657707 -1990.2608 0 1701500 -1990.2608 -1990.2608 8.5620376e-05 0.00069482543 -0.0004091534 -2.8810908e-05 -1990.2608 0 1701600 -1990.2608 -1990.2608 -2.2562099e-06 1.600833e-05 -1.0287013e-05 -1.2489947e-05 -1990.2608 0 1701680 -1990.2608 -1990.2608 6.6749663e-08 1.1602093e-06 -1.2284327e-07 -8.3711708e-07 -1990.2608 0 Loop time of 2.55698 on 1 procs for 735 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 = -1990.25970342 -1990.26079087 -1990.26079087 Force two-norm initial, final = 1.9176 1.06518e-09 Force max component initial, final = 1.83121 8.37909e-10 Final line search alpha, max atom move = 1 8.37909e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9583 | 1.9583 | 1.9583 | 0.0 | 76.59 Neigh | 0.22148 | 0.22148 | 0.22148 | 0.0 | 8.66 Comm | 0.094102 | 0.094102 | 0.094102 | 0.0 | 3.68 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.03 Other | | 0.2821 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62517 ave 62517 max 62517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62517 Ave neighs/atom = 538.94 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701680 -1990.3027 -1990.3027 -271.91934 195.12749 -23.455167 -987.43035 -1990.3027 0 1701700 -1990.3029 -1990.3029 74.756618 134.52003 32.636191 57.113632 -1990.3029 0 1701800 -1990.3029 -1990.3029 -0.99686871 -2.0761041 -5.1790135 4.2645114 -1990.3029 0 1701900 -1990.3029 -1990.3029 -5.0431368 -8.2680798 -3.188334 -3.6729966 -1990.3029 0 1702000 -1990.3029 -1990.3029 -0.0037633372 -0.067084003 -0.046346145 0.10214014 -1990.3029 0 1702100 -1990.3029 -1990.3029 0.005390241 0.0082537624 0.0026076454 0.005309315 -1990.3029 0 1702200 -1990.3029 -1990.3029 -6.5882685e-06 -1.3834988e-05 9.9268364e-07 -6.9225011e-06 -1990.3029 0 1702300 -1990.3029 -1990.3029 2.1736933e-06 3.2601561e-06 8.7351512e-07 2.3874086e-06 -1990.3029 0 1702400 -1990.3029 -1990.3029 -3.5699572e-08 -1.2372448e-08 -7.545643e-08 -1.9269839e-08 -1990.3029 0 1702417 -1990.3029 -1990.3029 -6.315739e-08 -2.7005074e-08 -3.1913567e-08 -1.3055353e-07 -1990.3029 0 Loop time of 2.47769 on 1 procs for 737 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 = -1990.30272316 -1990.30289678 -1990.30289678 Force two-norm initial, final = 0.760458 1.00326e-10 Force max component initial, final = 0.713126 9.42864e-11 Final line search alpha, max atom move = 1 9.42864e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0566 | 2.0566 | 2.0566 | 0.0 | 83.00 Neigh | 0.1369 | 0.1369 | 0.1369 | 0.0 | 5.53 Comm | 0.059104 | 0.059104 | 0.059104 | 0.0 | 2.39 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.03 Other | | 0.224 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 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 : 1702417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702417 -1990.4832 -1990.4832 -1336.1693 394.09998 9.5658772 -4412.1738 -1990.4832 0 1702500 -1990.4867 -1990.4867 36.344518 -53.025389 -30.052383 192.11133 -1990.4867 0 1702600 -1990.4867 -1990.4867 -3.1673001 -1.3548536 -6.228952 -1.9180946 -1990.4867 0 1702700 -1990.4867 -1990.4867 -8.7101178 -5.9914763 -7.2516601 -12.887217 -1990.4867 0 1702800 -1990.4867 -1990.4867 0.12628212 -0.35242541 0.84011647 -0.1088447 -1990.4867 0 1702900 -1990.4867 -1990.4867 -0.00076848085 -0.002872177 0.0012901248 -0.00072339032 -1990.4867 0 1702961 -1990.4867 -1990.4867 -7.0891562e-06 -3.5023395e-06 -1.2766742e-05 -4.9983868e-06 -1990.4867 0 Loop time of 2.03853 on 1 procs for 544 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 = -1990.48321545 -1990.48671132 -1990.48671132 Force two-norm initial, final = 3.3466 1.77624e-08 Force max component initial, final = 3.18643 9.21925e-09 Final line search alpha, max atom move = 1 9.21925e-09 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4756 | 1.4756 | 1.4756 | 0.0 | 72.39 Neigh | 0.27098 | 0.27098 | 0.27098 | 0.0 | 13.29 Comm | 0.1032 | 0.1032 | 0.1032 | 0.0 | 5.06 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.03 Other | | 0.188 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62453 ave 62453 max 62453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62453 Ave neighs/atom = 538.388 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702961 -1990.8038 -1990.8038 -2316.506 832.05456 -56.286515 -7725.2862 -1990.8038 0 1703000 -1990.8142 -1990.8142 257.29042 59.517319 726.20502 -13.851071 -1990.8142 0 1703100 -1990.8147 -1990.8147 33.392277 -16.296027 42.011278 74.461579 -1990.8147 0 1703200 -1990.8147 -1990.8147 -4.273788 1.06068 -0.92616076 -12.955883 -1990.8147 0 1703300 -1990.8147 -1990.8147 -14.543208 -26.956638 -10.986814 -5.686173 -1990.8147 0 1703400 -1990.8147 -1990.8147 0.001621807 0.056674527 -0.027595084 -0.024214022 -1990.8147 0 1703500 -1990.8147 -1990.8147 -0.0012428163 -0.036225323 0.013686243 0.018810632 -1990.8147 0 1703600 -1990.8147 -1990.8147 -0.00024125775 0.0018910531 -0.0044082213 0.001793395 -1990.8147 0 1703700 -1990.8147 -1990.8147 -0.00028889903 5.673001e-05 -0.00016297874 -0.00076044836 -1990.8147 0 1703742 -1990.8147 -1990.8147 1.0684494e-07 -2.2750414e-07 3.4803968e-08 5.1323499e-07 -1990.8147 0 Loop time of 2.88809 on 1 procs for 781 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 = -1990.80384004 -1990.81471226 -1990.81471226 Force two-norm initial, final = 5.87055 6.35584e-10 Force max component initial, final = 5.57862 3.7062e-10 Final line search alpha, max atom move = 1 3.7062e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1646 | 2.1646 | 2.1646 | 0.0 | 74.95 Neigh | 0.35151 | 0.35151 | 0.35151 | 0.0 | 12.17 Comm | 0.10491 | 0.10491 | 0.10491 | 0.0 | 3.63 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.03 Other | | 0.266 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62453 ave 62453 max 62453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62453 Ave neighs/atom = 538.388 Neighbor list builds = 146 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703742 -1991.2687 -1991.2687 -3510.7674 889.16247 -341.47096 -11079.994 -1991.2687 0 1703800 -1991.2906 -1991.2906 -205.38181 -510.78273 -98.52184 -6.8408626 -1991.2906 0 1703900 -1991.2913 -1991.2913 -8.8376429 -11.90427 -26.432738 11.824079 -1991.2913 0 1704000 -1991.2913 -1991.2913 -16.497464 -6.8990391 -24.259404 -18.333949 -1991.2913 0 1704100 -1991.2913 -1991.2913 0.24136392 0.093394965 -0.78346785 1.4141646 -1991.2913 0 1704200 -1991.2913 -1991.2913 -0.43886103 -0.54611184 -0.060077489 -0.71039377 -1991.2913 0 1704300 -1991.2913 -1991.2913 -0.19691573 0.65299233 -0.3622196 -0.88151993 -1991.2913 0 1704400 -1991.2913 -1991.2913 -0.084072626 -0.081141932 -0.054397336 -0.11667861 -1991.2913 0 1704500 -1991.2913 -1991.2913 0.005035415 0.0044599829 0.0061716176 0.0044746446 -1991.2913 0 1704600 -1991.2913 -1991.2913 -0.00015611683 -0.00032723997 -1.3165163e-05 -0.00012794536 -1991.2913 0 1704700 -1991.2913 -1991.2913 -3.5922155e-07 2.4108195e-06 -3.2127241e-07 -3.1672117e-06 -1991.2913 0 1704800 -1991.2913 -1991.2913 -8.0564624e-08 -6.2384074e-08 -6.2377622e-08 -1.1693217e-07 -1991.2913 0 1704867 -1991.2913 -1991.2913 6.2056907e-08 9.4843553e-08 5.3777895e-08 3.7549275e-08 -1991.2913 0 Loop time of 3.93547 on 1 procs for 1125 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 = -1991.26868358 -1991.29134935 -1991.29134935 Force two-norm initial, final = 8.40098 8.95072e-11 Force max component initial, final = 7.99988 6.84609e-11 Final line search alpha, max atom move = 1 6.84609e-11 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9645 | 2.9645 | 2.9645 | 0.0 | 75.33 Neigh | 0.42819 | 0.42819 | 0.42819 | 0.0 | 10.88 Comm | 0.15447 | 0.15447 | 0.15447 | 0.0 | 3.93 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.01 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.03 Other | | 0.3868 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62477 ave 62477 max 62477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62477 Ave neighs/atom = 538.595 Neighbor list builds = 178 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 : 1704867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704867 -1991.8833 -1991.8833 -4496.5393 1152.3562 -360.86081 -14281.113 -1991.8833 0 1704900 -1991.9186 -1991.9186 617.92689 1310.4335 927.29675 -383.94958 -1991.9186 0 1705000 -1991.9217 -1991.9217 -55.038713 -294.44068 9.5093525 119.81519 -1991.9217 0 1705100 -1991.9217 -1991.9217 -3.9494909 -2.2894119 -0.61568559 -8.943375 -1991.9217 0 1705200 -1991.9217 -1991.9217 9.8458689 0.34834998 24.031511 5.1577456 -1991.9217 0 1705300 -1991.9217 -1991.9217 4.5392648 -0.65649322 -4.390303 18.664591 -1991.9217 0 1705400 -1991.9217 -1991.9217 -0.0012198735 -0.014677699 0.025808473 -0.014790394 -1991.9217 0 1705500 -1991.9217 -1991.9217 -5.7638847e-05 -6.5494399e-05 -3.5058518e-05 -7.2363626e-05 -1991.9217 0 1705586 -1991.9217 -1991.9217 -3.5322609e-05 -4.7761456e-05 -3.5485382e-05 -2.272099e-05 -1991.9217 0 Loop time of 2.7348 on 1 procs for 719 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 = -1991.88326583 -1991.92172729 -1991.92172729 Force two-norm initial, final = 10.8299 4.60517e-08 Force max component initial, final = 10.3087 3.44649e-08 Final line search alpha, max atom move = 1 3.44649e-08 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9657 | 1.9657 | 1.9657 | 0.0 | 71.88 Neigh | 0.38533 | 0.38533 | 0.38533 | 0.0 | 14.09 Comm | 0.12389 | 0.12389 | 0.12389 | 0.0 | 4.53 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.03 Other | | 0.2589 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 182 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705586 -1992.6536 -1992.6536 -5563.244 1234.6584 -496.76598 -17427.625 -1992.6536 0 1705600 -1992.7008 -1992.7008 -15.618368 4518.5256 -1378.7103 -3186.6704 -1992.7008 0 1705700 -1992.7116 -1992.7116 55.680265 29.292376 22.020386 115.72803 -1992.7116 0 1705800 -1992.712 -1992.712 -20.713721 64.327668 -32.510397 -93.958433 -1992.712 0 1705900 -1992.712 -1992.712 -6.4406896 -9.9963298 -11.666756 2.3410171 -1992.712 0 1706000 -1992.712 -1992.712 -0.48502114 -4.9438352 2.5819931 0.90677866 -1992.712 0 1706038 -1992.712 -1992.712 -0.25245807 -0.93845757 0.49026235 -0.30917899 -1992.712 0 Loop time of 1.92979 on 1 procs for 452 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.6535643 -1992.71201538 -1992.71201538 Force two-norm initial, final = 13.2112 0.000957323 Force max component initial, final = 12.5762 0.000676938 Final line search alpha, max atom move = 1 0.000676938 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2916 | 1.2916 | 1.2916 | 0.0 | 66.93 Neigh | 0.3965 | 0.3965 | 0.3965 | 0.0 | 20.55 Comm | 0.073583 | 0.073583 | 0.073583 | 0.0 | 3.81 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.03 Other | | 0.1675 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 196 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706038 -1993.5851 -1993.5851 -6474.654 1327.6925 -481.05157 -20270.603 -1993.5851 0 1706100 -1993.6645 -1993.6645 -496.17396 -667.43429 -221.59184 -599.49573 -1993.6645 0 1706200 -1993.6666 -1993.6666 -74.895566 -89.084278 -179.42271 43.820294 -1993.6666 0 1706300 -1993.6666 -1993.6666 -3.7079529 -2.032934 -4.1758912 -4.9150335 -1993.6666 0 1706400 -1993.6666 -1993.6666 8.8810481 10.678518 6.8259893 9.1386369 -1993.6666 0 1706500 -1993.6666 -1993.6666 1.2467219 -0.050855767 1.8668525 1.9241691 -1993.6666 0 1706600 -1993.6666 -1993.6666 -0.0024888444 -0.25768592 -1.0491363 1.2993557 -1993.6666 0 1706700 -1993.6666 -1993.6666 0.077486051 0.39928142 0.16780643 -0.33462969 -1993.6666 0 1706800 -1993.6666 -1993.6666 0.0019189847 0.0084682343 0.0055115394 -0.0082228197 -1993.6666 0 1706900 -1993.6666 -1993.6666 2.3372605e-05 1.9073143e-05 5.3068247e-05 -2.0235744e-06 -1993.6666 0 1707000 -1993.6666 -1993.6666 5.4446416e-07 1.3686975e-06 -3.0838053e-07 5.7307546e-07 -1993.6666 0 1707059 -1993.6666 -1993.6666 2.781501e-08 7.4214259e-08 -3.0139734e-09 1.2244743e-08 -1993.6666 0 Loop time of 3.63848 on 1 procs for 1021 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 = -1993.5851248 -1993.66662968 -1993.66662968 Force two-norm initial, final = 15.3741 1.90984e-10 Force max component initial, final = 14.6224 5.35092e-11 Final line search alpha, max atom move = 1 5.35092e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7509 | 2.7509 | 2.7509 | 0.0 | 75.60 Neigh | 0.35903 | 0.35903 | 0.35903 | 0.0 | 9.87 Comm | 0.1722 | 0.1722 | 0.1722 | 0.0 | 4.73 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.03 Other | | 0.355 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 184 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 : 1707059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707059 -1994.6774 -1994.6774 -7506.989 1089.221 -522.56402 -23087.624 -1994.6774 0 1707100 -1994.7791 -1994.7791 -281.16498 -242.60876 -699.47515 98.588983 -1994.7791 0 1707200 -1994.785 -1994.785 24.202432 -11.728999 117.68609 -33.349791 -1994.785 0 1707300 -1994.7851 -1994.7851 2.6586776 -123.52167 67.953624 63.544079 -1994.7851 0 1707400 -1994.7851 -1994.7851 -0.88966077 -17.039853 54.531922 -40.161052 -1994.7851 0 1707500 -1994.7851 -1994.7851 -0.36017724 -3.8257298 2.5051775 0.24002057 -1994.7851 0 1707527 -1994.7851 -1994.7851 2.0819736 2.2661204 3.0315186 0.94828171 -1994.7851 0 Loop time of 1.99202 on 1 procs for 468 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 = -1994.67742966 -1994.78510753 -1994.78510753 Force two-norm initial, final = 17.4955 0.00292418 Force max component initial, final = 16.6473 0.00218492 Final line search alpha, max atom move = 1 0.00218492 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2628 | 1.2628 | 1.2628 | 0.0 | 63.39 Neigh | 0.49952 | 0.49952 | 0.49952 | 0.0 | 25.08 Comm | 0.08665 | 0.08665 | 0.08665 | 0.0 | 4.35 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.03 Other | | 0.1424 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62581 ave 62581 max 62581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62581 Ave neighs/atom = 539.491 Neighbor list builds = 214 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707527 -1995.9224 -1995.9224 -8310.6165 860.82813 -382.07251 -25410.605 -1995.9224 0 1707600 -1996.0515 -1996.0515 -14.972267 -1358.3808 176.18647 1137.2775 -1996.0515 0 1707700 -1996.0552 -1996.0552 115.14303 59.536405 201.3831 84.509596 -1996.0552 0 1707800 -1996.0553 -1996.0553 5.9134231 13.965057 21.311503 -17.536291 -1996.0553 0 1707900 -1996.0554 -1996.0554 -13.664218 -30.20375 21.284308 -32.073211 -1996.0554 0 1708000 -1996.0554 -1996.0554 -1.7736486 0.2007746 -3.7850696 -1.736651 -1996.0554 0 1708100 -1996.0554 -1996.0554 0.031678982 0.12186463 0.052367955 -0.07919564 -1996.0554 0 1708200 -1996.0554 -1996.0554 -0.0020837472 -0.00067253871 -0.013146612 0.0075679088 -1996.0554 0 1708300 -1996.0554 -1996.0554 1.2516492e-05 -3.4163404e-05 2.0348327e-05 5.1364553e-05 -1996.0554 0 1708347 -1996.0554 -1996.0554 -3.3602032e-08 -2.2823852e-07 4.6267959e-08 8.1164461e-08 -1996.0554 0 Loop time of 3.21098 on 1 procs for 820 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 = -1995.92239459 -1996.05535821 -1996.05535821 Force two-norm initial, final = 19.2503 1.87513e-10 Force max component initial, final = 18.3133 1.64387e-10 Final line search alpha, max atom move = 1 1.64387e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2458 | 2.2458 | 2.2458 | 0.0 | 69.94 Neigh | 0.50795 | 0.50795 | 0.50795 | 0.0 | 15.82 Comm | 0.14013 | 0.14013 | 0.14013 | 0.0 | 4.36 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.03 Other | | 0.3159 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 235 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708347 -1997.289 -1997.289 -8834.7703 449.88579 -256.74876 -26697.448 -1997.289 0 1708400 -1997.4353 -1997.4353 808.05626 1330.7823 -1015.5842 2108.9706 -1997.4353 0 1708500 -1997.4396 -1997.4396 -22.970433 -19.651106 -31.551697 -17.708498 -1997.4396 0 1708600 -1997.4397 -1997.4397 11.54483 -0.77859166 8.4400208 26.973061 -1997.4397 0 1708700 -1997.4397 -1997.4397 -1.0864345 -0.95591984 -0.98845291 -1.3149306 -1997.4397 0 1708800 -1997.4397 -1997.4397 -1.1584488 -1.7912146 -1.3756439 -0.30848783 -1997.4397 0 1708900 -1997.4397 -1997.4397 -1.5672015 -4.6609521 -0.15725893 0.11660661 -1997.4397 0 1709000 -1997.4397 -1997.4397 0.021489921 -0.1318689 -0.12815624 0.32449491 -1997.4397 0 1709031 -1997.4397 -1997.4397 0.21521708 -0.12989679 0.88356102 -0.10801298 -1997.4397 0 Loop time of 2.55936 on 1 procs for 684 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 = -1997.28903285 -1997.4397047 -1997.4397047 Force two-norm initial, final = 20.2428 0.000678035 Force max component initial, final = 19.2305 0.000636128 Final line search alpha, max atom move = 1 0.000636128 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9046 | 1.9046 | 1.9046 | 0.0 | 74.42 Neigh | 0.38728 | 0.38728 | 0.38728 | 0.0 | 15.13 Comm | 0.071326 | 0.071326 | 0.071326 | 0.0 | 2.79 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.03 Other | | 0.1953 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 168 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709031 -1998.7114 -1998.7114 -8994.7179 -282.28419 54.99967 -26756.869 -1998.7114 0 1709100 -1998.8622 -1998.8622 1280.2323 664.497 1061.1366 2115.0633 -1998.8622 0 1709200 -1998.8653 -1998.8653 -13.516453 33.517671 -4.1983916 -69.868638 -1998.8653 0 1709300 -1998.8653 -1998.8653 -9.76921 13.547704 -11.742412 -31.112922 -1998.8653 0 1709400 -1998.8653 -1998.8653 0.79718915 1.2374872 0.32867022 0.82540999 -1998.8653 0 1709500 -1998.8653 -1998.8653 -0.75808865 0.48572743 2.4065333 -5.1665267 -1998.8653 0 1709600 -1998.8653 -1998.8653 -0.39153121 -0.9379663 0.22023718 -0.4568645 -1998.8653 0 1709700 -1998.8653 -1998.8653 0.70287229 0.20914243 0.04300654 1.8564679 -1998.8653 0 1709800 -1998.8653 -1998.8653 -0.024609458 0.074810356 -0.09421759 -0.05442114 -1998.8653 0 1709900 -1998.8653 -1998.8653 6.0709564e-05 0.0025808031 -0.0013112898 -0.0010873845 -1998.8653 0 1710000 -1998.8653 -1998.8653 -4.1574528e-05 0.00013823708 1.4845349e-05 -0.00027780601 -1998.8653 0 1710100 -1998.8653 -1998.8653 -5.0739269e-06 0.00017356443 -0.00018284763 -5.9385751e-06 -1998.8653 0 1710200 -1998.8653 -1998.8653 -4.3339842e-07 -4.9040644e-07 4.4101765e-07 -1.2508065e-06 -1998.8653 0 1710300 -1998.8653 -1998.8653 3.0933409e-08 -3.1106933e-08 7.2626087e-08 5.1281073e-08 -1998.8653 0 1710369 -1998.8653 -1998.8653 -1.1851859e-08 -1.8443267e-08 -2.6718512e-08 9.6062006e-09 -1998.8653 0 Loop time of 4.73183 on 1 procs for 1338 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 = -1998.71143311 -1998.86534762 -1998.86534762 Force two-norm initial, final = 20.3048 3.64005e-11 Force max component initial, final = 19.2627 1.92256e-11 Final line search alpha, max atom move = 1 1.92256e-11 Iterations, force evaluations = 1338 2676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7476 | 3.7476 | 3.7476 | 0.0 | 79.20 Neigh | 0.40648 | 0.40648 | 0.40648 | 0.0 | 8.59 Comm | 0.12271 | 0.12271 | 0.12271 | 0.0 | 2.59 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.01 Modify | 0.0015199 | 0.0015199 | 0.0015199 | 0.0 | 0.03 Other | | 0.4532 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 185 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710369 -2000.0757 -2000.0757 -8507.6572 -1311.0925 592.29792 -24804.177 -2000.0757 0 1710400 -2000.1987 -2000.1987 803.01931 3343.0819 -1625.8829 691.85888 -2000.1987 0 1710500 -2000.2086 -2000.2086 437.00922 537.88373 530.97001 242.17391 -2000.2086 0 1710600 -2000.2092 -2000.2092 -47.967829 -147.61987 -16.526492 20.24288 -2000.2092 0 1710700 -2000.2092 -2000.2092 4.0042411 3.8008823 8.9895714 -0.77773041 -2000.2092 0 1710762 -2000.2092 -2000.2092 -0.12384918 -0.18465536 -0.16068603 -0.026206167 -2000.2092 0 Loop time of 1.6938 on 1 procs for 393 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 = -2000.07573055 -2000.20923088 -2000.20923088 Force two-norm initial, final = 18.866 0.000394543 Force max component initial, final = 17.8473 0.000132786 Final line search alpha, max atom move = 1 0.000132786 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0531 | 1.0531 | 1.0531 | 0.0 | 62.18 Neigh | 0.42934 | 0.42934 | 0.42934 | 0.0 | 25.35 Comm | 0.079484 | 0.079484 | 0.079484 | 0.0 | 4.69 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.03 Other | | 0.1313 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 170 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 : 1710762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710762 -2001.2128 -2001.2128 -7063.7483 -2534.4112 1355.9214 -20012.755 -2001.2128 0 1710800 -2001.2923 -2001.2923 498.65346 1998.311 -1087.9133 585.56264 -2001.2923 0 1710900 -2001.2989 -2001.2989 -1003.0055 -527.64859 -1610.2841 -871.08372 -2001.2989 0 1711000 -2001.2992 -2001.2992 19.554809 49.294004 28.409607 -19.039186 -2001.2992 0 1711100 -2001.2992 -2001.2992 -3.0723955 -7.1432936 -0.70845896 -1.365434 -2001.2992 0 1711187 -2001.2992 -2001.2992 0.6904799 0.57200377 1.0660875 0.43334845 -2001.2992 0 Loop time of 1.73227 on 1 procs for 425 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 = -2001.21276201 -2001.29916831 -2001.29916831 Force two-norm initial, final = 15.3546 0.00110464 Force max component initial, final = 14.3927 0.000766393 Final line search alpha, max atom move = 1 0.000766393 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0824 | 1.0824 | 1.0824 | 0.0 | 62.49 Neigh | 0.41224 | 0.41224 | 0.41224 | 0.0 | 23.80 Comm | 0.060804 | 0.060804 | 0.060804 | 0.0 | 3.51 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.03 Other | | 0.1762 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 152 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711187 -2001.9254 -2001.9254 -4300.645 -3451.2211 2641.3173 -12092.031 -2001.9254 0 1711200 -2001.9505 -2001.9505 -3349.1232 -5928.4839 -5207.327 1088.4415 -2001.9505 0 1711300 -2001.9565 -2001.9565 -58.236789 -261.2608 212.71321 -126.16278 -2001.9565 0 1711400 -2001.9566 -2001.9566 -4.3590324 -7.5127778 -12.986605 7.4222853 -2001.9566 0 1711500 -2001.9566 -2001.9566 0.30138299 1.2641257 0.47708393 -0.83706069 -2001.9566 0 1711600 -2001.9566 -2001.9566 -0.46002024 -0.18885722 -1.5372402 0.3460367 -2001.9566 0 1711700 -2001.9566 -2001.9566 -0.0186191 -0.031693053 -0.023170612 -0.00099363507 -2001.9566 0 1711741 -2001.9566 -2001.9566 -0.00058332231 -0.0078986928 -0.013869959 0.020018685 -2001.9566 0 Loop time of 2.1373 on 1 procs for 554 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 = -2001.92539235 -2001.95662687 -2001.95662687 Force two-norm initial, final = 9.72265 3.62965e-05 Force max component initial, final = 8.69303 1.43923e-05 Final line search alpha, max atom move = 1 1.43923e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4914 | 1.4914 | 1.4914 | 0.0 | 69.78 Neigh | 0.40794 | 0.40794 | 0.40794 | 0.0 | 19.09 Comm | 0.043609 | 0.043609 | 0.043609 | 0.0 | 2.04 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.03 Other | | 0.1935 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711741 -2002.0857 -2002.0857 -1007.7201 -4484.6605 3811.276 -2349.7758 -2002.0857 0 1711800 -2002.0872 -2002.0872 -32.473444 -10.856927 -47.572857 -38.990549 -2002.0872 0 1711900 -2002.0873 -2002.0873 -5.5983593 -6.3539918 -3.4049894 -7.0360965 -2002.0873 0 1712000 -2002.0873 -2002.0873 -0.41730793 -0.014698162 -0.91302121 -0.32420441 -2002.0873 0 1712100 -2002.0873 -2002.0873 0.11163971 0.089975715 0.097396374 0.14754704 -2002.0873 0 1712200 -2002.0873 -2002.0873 3.7341738e-05 -0.00031171667 -6.944786e-05 0.00049318974 -2002.0873 0 1712300 -2002.0873 -2002.0873 -7.3563842e-07 -5.2944793e-07 -5.9426132e-07 -1.083206e-06 -2002.0873 0 1712320 -2002.0873 -2002.0873 -6.0146282e-08 1.0445441e-07 6.7995581e-08 -3.5288884e-07 -2002.0873 0 Loop time of 2.07359 on 1 procs for 579 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 = -2002.08574783 -2002.08725918 -2002.08725918 Force two-norm initial, final = 4.59261 3.35836e-10 Force max component initial, final = 3.22335 2.53639e-10 Final line search alpha, max atom move = 1 2.53639e-10 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5387 | 1.5387 | 1.5387 | 0.0 | 74.20 Neigh | 0.23467 | 0.23467 | 0.23467 | 0.0 | 11.32 Comm | 0.092284 | 0.092284 | 0.092284 | 0.0 | 4.45 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.03 Other | | 0.2072 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 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 : 1712320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712320 -2001.7226 -2001.7226 2297.0358 -4903.8722 4675.4507 7119.5287 -2001.7226 0 1712400 -2001.7331 -2001.7331 -41.393409 -16.299542 -28.967398 -78.913286 -2001.7331 0 1712500 -2001.7332 -2001.7332 -40.702312 -43.551384 -81.645978 3.0904249 -2001.7332 0 1712600 -2001.7332 -2001.7332 4.3342141 1.137612 8.5846704 3.2803598 -2001.7332 0 1712700 -2001.7332 -2001.7332 -1.9283966 -2.8528644 -0.96331534 -1.9690101 -2001.7332 0 1712800 -2001.7332 -2001.7332 0.19820768 0.18383919 0.208442 0.20234187 -2001.7332 0 1712900 -2001.7332 -2001.7332 -0.023931832 -0.054048702 -0.088351341 0.070604547 -2001.7332 0 1713000 -2001.7332 -2001.7332 -0.040890938 -0.035471498 -0.013977345 -0.073223972 -2001.7332 0 1713100 -2001.7332 -2001.7332 2.6257415e-05 3.4872132e-06 4.5342601e-05 2.994243e-05 -2001.7332 0 1713200 -2001.7332 -2001.7332 -2.6938141e-07 -4.8393613e-07 1.4713285e-07 -4.7134097e-07 -2001.7332 0 1713280 -2001.7332 -2001.7332 2.1450092e-08 2.1067441e-08 3.6218109e-09 3.9661024e-08 -2001.7332 0 Loop time of 3.44657 on 1 procs for 960 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 = -2001.72257175 -2001.73319879 -2001.73319879 Force two-norm initial, final = 7.29286 4.08788e-11 Force max component initial, final = 5.11691 2.85037e-11 Final line search alpha, max atom move = 1 2.85037e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6937 | 2.6937 | 2.6937 | 0.0 | 78.16 Neigh | 0.27945 | 0.27945 | 0.27945 | 0.0 | 8.11 Comm | 0.13545 | 0.13545 | 0.13545 | 0.0 | 3.93 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.03 Other | | 0.3366 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 144 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 : 1713280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713280 -2001.0061 -2001.0061 4939.1313 -4620.8945 5127.723 14310.565 -2001.0061 0 1713300 -2001.0395 -2001.0395 -394.24835 -818.51101 679.04649 -1043.2805 -2001.0395 0 1713400 -2001.0445 -2001.0445 -255.70082 -103.11406 -434.19479 -229.79362 -2001.0445 0 1713500 -2001.0446 -2001.0446 -0.84256237 1.451498 -6.4146348 2.4354497 -2001.0446 0 1713600 -2001.0446 -2001.0446 0.85196325 0.33783282 2.6112991 -0.39324222 -2001.0446 0 1713700 -2001.0446 -2001.0446 0.08743923 -0.016632066 0.097435685 0.18151407 -2001.0446 0 1713800 -2001.0446 -2001.0446 0.010382278 -0.01142663 0.073826269 -0.031252804 -2001.0446 0 1713855 -2001.0446 -2001.0446 -0.00089588124 -0.0037760445 0.0072536295 -0.0061652287 -2001.0446 0 Loop time of 2.19986 on 1 procs for 575 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 = -2001.00612112 -2001.04463065 -2001.04463065 Force two-norm initial, final = 11.9693 7.68039e-06 Force max component initial, final = 10.2863 5.21436e-06 Final line search alpha, max atom move = 1 5.21436e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5503 | 1.5503 | 1.5503 | 0.0 | 70.47 Neigh | 0.31068 | 0.31068 | 0.31068 | 0.0 | 14.12 Comm | 0.12482 | 0.12482 | 0.12482 | 0.0 | 5.67 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.03 Other | | 0.2132 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 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 : 1713855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713855 -2001.7515 -2001.7515 -4928.911 -933.63156 -34.793326 -13818.308 -2001.7515 0 1713900 -2001.7898 -2001.7898 171.95423 173.55566 316.75726 25.549763 -2001.7898 0 1714000 -2001.792 -2001.792 -17.809894 7.8410786 -26.077138 -35.193624 -2001.792 0 1714100 -2001.792 -2001.792 -0.51443807 4.9568826 -5.7427935 -0.75740329 -2001.792 0 1714200 -2001.792 -2001.792 -1.5095907 -2.7847797 -2.9041604 1.160168 -2001.792 0 1714300 -2001.792 -2001.792 -0.088390838 0.17142037 0.68734003 -1.1239329 -2001.792 0 1714400 -2001.792 -2001.792 -0.033339416 -0.086973035 -0.036330908 0.023285694 -2001.792 0 1714500 -2001.792 -2001.792 0.0016107075 0.0054923193 0.012988035 -0.013648231 -2001.792 0 1714600 -2001.792 -2001.792 1.2327384e-06 -1.9255751e-05 -1.992773e-05 4.2881696e-05 -2001.792 0 1714636 -2001.792 -2001.792 -7.608844e-08 2.6718164e-07 -6.3211318e-08 -4.3223564e-07 -2001.792 0 Loop time of 2.96392 on 1 procs for 781 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 = -2001.75147814 -2001.79199934 -2001.79199934 Force two-norm initial, final = 10.5349 3.74065e-10 Force max component initial, final = 9.93477 3.10777e-10 Final line search alpha, max atom move = 1 3.10777e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0518 | 2.0518 | 2.0518 | 0.0 | 69.23 Neigh | 0.41669 | 0.41669 | 0.41669 | 0.0 | 14.06 Comm | 0.19356 | 0.19356 | 0.19356 | 0.0 | 6.53 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.03 Other | | 0.3007 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 190 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714636 -2000.9699 -2000.9699 5746.8203 -4783.7476 5670.4822 16353.726 -2000.9699 0 1714700 -2001.017 -2001.017 -79.246087 -156.88621 -69.032368 -11.819683 -2001.017 0 1714800 -2001.0182 -2001.0182 148.79331 210.5037 194.94999 40.926222 -2001.0182 0 1714900 -2001.0183 -2001.0183 -6.0363501 -8.0680243 -10.813847 0.77282095 -2001.0183 0 1715000 -2001.0183 -2001.0183 1.1509069 1.2430257 0.89841663 1.3112783 -2001.0183 0 1715100 -2001.0183 -2001.0183 0.90122538 -0.3853833 2.005757 1.0833025 -2001.0183 0 1715200 -2001.0183 -2001.0183 0.099114808 0.17650154 0.076143278 0.044699606 -2001.0183 0 1715300 -2001.0183 -2001.0183 0.073415861 0.13336552 0.11356043 -0.026678368 -2001.0183 0 1715400 -2001.0183 -2001.0183 0.00028789874 0.00011974912 0.0015266619 -0.00078271478 -2001.0183 0 1715500 -2001.0183 -2001.0183 -5.3679029e-08 -4.2691455e-08 -6.0661257e-08 -5.7684375e-08 -2001.0183 0 1715600 -2001.0183 -2001.0183 -1.3279369e-07 -1.7038935e-07 -1.5722035e-07 -7.0771383e-08 -2001.0183 0 1715614 -2001.0183 -2001.0183 -7.8762578e-09 2.9135322e-08 3.3064658e-08 -8.5828753e-08 -2001.0183 0 Loop time of 3.68367 on 1 procs for 978 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 = -2000.96993909 -2001.01827988 -2001.01827988 Force two-norm initial, final = 13.5213 7.46209e-11 Force max component initial, final = 11.7546 6.16873e-11 Final line search alpha, max atom move = 1 6.16873e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7158 | 2.7158 | 2.7158 | 0.0 | 73.72 Neigh | 0.42408 | 0.42408 | 0.42408 | 0.0 | 11.51 Comm | 0.15304 | 0.15304 | 0.15304 | 0.0 | 4.15 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.03 Other | | 0.3894 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 206 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715614 -2000.129 -2000.129 6144.6662 -4218.6338 5121.7879 17530.845 -2000.129 0 1715700 -2000.184 -2000.184 -454.49676 -413.82173 -257.42948 -692.23907 -2000.184 0 1715800 -2000.1846 -2000.1846 -50.93307 -49.701688 -110.13034 7.0328181 -2000.1846 0 1715900 -2000.1846 -2000.1846 -8.5508026 2.0653558 -12.932138 -14.785626 -2000.1846 0 1716000 -2000.1846 -2000.1846 1.0490569 0.48255203 0.42413231 2.2404862 -2000.1846 0 1716100 -2000.1846 -2000.1846 -0.13899376 -0.32043277 -0.43232233 0.33577383 -2000.1846 0 1716200 -2000.1846 -2000.1846 -0.0056195801 -0.012502792 -0.10344225 0.099086306 -2000.1846 0 1716300 -2000.1846 -2000.1846 0.0025838486 -0.0088437499 -0.014538996 0.031134292 -2000.1846 0 1716400 -2000.1846 -2000.1846 3.9152034e-05 1.5685952e-05 6.8400203e-05 3.3369949e-05 -2000.1846 0 1716500 -2000.1846 -2000.1846 4.7078389e-08 4.784253e-08 6.293663e-08 3.0456007e-08 -2000.1846 0 1716521 -2000.1846 -2000.1846 -5.0941767e-07 -8.4841462e-07 -8.3383023e-08 -5.9645538e-07 -2000.1846 0 Loop time of 3.40992 on 1 procs for 907 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 = -2000.12900639 -2000.18462247 -2000.18462247 Force two-norm initial, final = 14.1647 7.60896e-10 Force max component initial, final = 12.604 6.10244e-10 Final line search alpha, max atom move = 1 6.10244e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.517 | 2.517 | 2.517 | 0.0 | 73.82 Neigh | 0.46226 | 0.46226 | 0.46226 | 0.0 | 13.56 Comm | 0.14788 | 0.14788 | 0.14788 | 0.0 | 4.34 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.03 Other | | 0.2815 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 205 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716521 -1999.3472 -1999.3472 5967.3446 -3489.3218 4448.5444 16942.811 -1999.3472 0 1716600 -1999.3968 -1999.3968 41.372131 331.48312 -196.55425 -10.812476 -1999.3968 0 1716700 -1999.3975 -1999.3975 57.189985 176.48254 22.50523 -27.417816 -1999.3975 0 1716800 -1999.3975 -1999.3975 4.727135 3.141143 -1.1718416 12.212104 -1999.3975 0 1716900 -1999.3975 -1999.3975 3.0089843 4.2790131 13.94804 -9.2001004 -1999.3975 0 1717000 -1999.3975 -1999.3975 0.49215181 0.79506708 -0.26182125 0.94320959 -1999.3975 0 1717100 -1999.3975 -1999.3975 0.3976905 -0.41659973 0.32158112 1.2880901 -1999.3975 0 1717185 -1999.3975 -1999.3975 -0.45015899 -0.15053339 0.15957274 -1.3595163 -1999.3975 0 Loop time of 2.47878 on 1 procs for 664 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 = -1999.34716052 -1999.39751701 -1999.39751701 Force two-norm initial, final = 13.4929 0.00114612 Force max component initial, final = 12.1848 0.000977682 Final line search alpha, max atom move = 1 0.000977682 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8613 | 1.8613 | 1.8613 | 0.0 | 75.09 Neigh | 0.2592 | 0.2592 | 0.2592 | 0.0 | 10.46 Comm | 0.090236 | 0.090236 | 0.090236 | 0.0 | 3.64 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.03 Other | | 0.2671 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 123 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717185 -1998.6816 -1998.6816 5055.2283 -2868.8925 3570.9592 14463.618 -1998.6816 0 1717200 -1998.7127 -1998.7127 1375.2892 2062.0575 -2196.3556 4260.1657 -1998.7127 0 1717300 -1998.7187 -1998.7187 56.7576 73.123513 108.08799 -10.938703 -1998.7187 0 1717400 -1998.7189 -1998.7189 -3.070406 -4.8189155 -19.609882 15.21758 -1998.7189 0 1717500 -1998.7189 -1998.7189 -2.7051892 -3.424543 -3.2522455 -1.4387792 -1998.7189 0 1717600 -1998.7189 -1998.7189 0.47933678 0.51879608 0.42709771 0.49211656 -1998.7189 0 1717700 -1998.7189 -1998.7189 -0.43926995 -0.41410573 -0.66308777 -0.24061635 -1998.7189 0 1717800 -1998.7189 -1998.7189 0.0091608599 0.0068569462 0.012048724 0.0085769095 -1998.7189 0 1717900 -1998.7189 -1998.7189 -0.0025633623 -0.0034163285 -0.0025043673 -0.001769391 -1998.7189 0 1718000 -1998.7189 -1998.7189 -1.6290563e-07 5.3589509e-08 -4.7474118e-07 -6.7565221e-08 -1998.7189 0 1718079 -1998.7189 -1998.7189 1.3354909e-07 1.8269419e-07 2.2540536e-08 1.9541254e-07 -1998.7189 0 Loop time of 3.33032 on 1 procs for 894 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 = -1998.68161206 -1998.71893651 -1998.71893651 Force two-norm initial, final = 11.4742 2.02561e-10 Force max component initial, final = 10.4048 1.40571e-10 Final line search alpha, max atom move = 1 1.40571e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6062 | 2.6062 | 2.6062 | 0.0 | 78.26 Neigh | 0.34162 | 0.34162 | 0.34162 | 0.0 | 10.26 Comm | 0.10559 | 0.10559 | 0.10559 | 0.0 | 3.17 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.03 Other | | 0.2757 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 167 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 : 1718079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718079 -1998.1607 -1998.1607 4092.0837 -2003.78 2747.8661 11532.165 -1998.1607 0 1718100 -1998.182 -1998.182 -1740.3599 -1342.6553 -568.84564 -3309.5788 -1998.182 0 1718200 -1998.1842 -1998.1842 14.693418 11.07079 13.17874 19.830723 -1998.1842 0 1718300 -1998.1842 -1998.1842 -47.873984 -91.902744 -28.445497 -23.27371 -1998.1842 0 1718400 -1998.1842 -1998.1842 -0.14588787 -0.19552233 -0.83319832 0.59105703 -1998.1842 0 1718500 -1998.1842 -1998.1842 0.045136246 0.36300519 -0.21560902 -0.011987426 -1998.1842 0 1718600 -1998.1842 -1998.1842 -0.00042357615 -0.00067463194 -0.00035454838 -0.00024154813 -1998.1842 0 1718700 -1998.1842 -1998.1842 -1.9533231e-07 2.3023215e-06 -2.4848244e-06 -4.0349405e-07 -1998.1842 0 1718800 -1998.1842 -1998.1842 -1.8757744e-09 -3.1520737e-08 1.8844351e-08 7.0490633e-09 -1998.1842 0 1718854 -1998.1842 -1998.1842 6.2842057e-08 3.3510786e-08 2.538636e-08 1.2962902e-07 -1998.1842 0 Loop time of 2.79913 on 1 procs for 775 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 = -1998.16067682 -1998.18419227 -1998.18419227 Force two-norm initial, final = 9.08664 1.02581e-10 Force max component initial, final = 8.29807 9.3274e-11 Final line search alpha, max atom move = 1 9.3274e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2022 | 2.2022 | 2.2022 | 0.0 | 78.67 Neigh | 0.27421 | 0.27421 | 0.27421 | 0.0 | 9.80 Comm | 0.070379 | 0.070379 | 0.070379 | 0.0 | 2.51 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.03 Other | | 0.2513 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 140 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718854 -1997.7992 -1997.7992 2790.7979 -1467.0154 1863.9097 7975.4994 -1997.7992 0 1718900 -1997.8101 -1997.8101 161.46403 116.15738 62.241534 305.99316 -1997.8101 0 1719000 -1997.8107 -1997.8107 -3.2344748 -23.59341 2.5641215 11.325864 -1997.8107 0 1719100 -1997.8107 -1997.8107 -15.936248 -20.284046 -16.718898 -10.8058 -1997.8107 0 1719200 -1997.8107 -1997.8107 -1.1078416 0.10468749 -1.3117554 -2.1164569 -1997.8107 0 1719300 -1997.8107 -1997.8107 -1.533603 -3.4337184 0.76783979 -1.9349304 -1997.8107 0 1719400 -1997.8107 -1997.8107 -0.081389498 -0.17130964 -0.42944437 0.35658552 -1997.8107 0 1719500 -1997.8107 -1997.8107 0.018973874 0.0056276952 0.028304636 0.022989291 -1997.8107 0 1719600 -1997.8107 -1997.8107 -1.2147461e-05 -7.508337e-06 2.3550659e-06 -3.128911e-05 -1997.8107 0 1719700 -1997.8107 -1997.8107 -3.7886087e-07 -3.1670455e-07 -5.1344838e-07 -3.0642968e-07 -1997.8107 0 1719725 -1997.8107 -1997.8107 2.1802919e-07 7.3678602e-08 1.4878806e-07 4.316209e-07 -1997.8107 0 Loop time of 3.07323 on 1 procs for 871 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 = -1997.79920704 -1997.81067797 -1997.81067797 Force two-norm initial, final = 6.29023 3.91585e-10 Force max component initial, final = 5.74003 3.10637e-10 Final line search alpha, max atom move = 1 3.10637e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.417 | 2.417 | 2.417 | 0.0 | 78.65 Neigh | 0.28737 | 0.28737 | 0.28737 | 0.0 | 9.35 Comm | 0.074409 | 0.074409 | 0.074409 | 0.0 | 2.42 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.03 Other | | 0.2933 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 132 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719725 -1997.6031 -1997.6031 1485.6047 -833.00437 954.62075 4335.1979 -1997.6031 0 1719800 -1997.6064 -1997.6064 -619.27754 -554.89583 -501.44454 -801.49224 -1997.6064 0 1719900 -1997.6065 -1997.6065 10.469471 12.252647 8.2962268 10.85954 -1997.6065 0 1720000 -1997.6065 -1997.6065 1.9784869 1.6078429 1.156131 3.1714869 -1997.6065 0 1720100 -1997.6065 -1997.6065 1.0549143 1.7353921 0.84944155 0.57990918 -1997.6065 0 1720200 -1997.6065 -1997.6065 -0.0036151941 -0.023656449 -0.017405143 0.030216009 -1997.6065 0 1720300 -1997.6065 -1997.6065 -0.020300408 -0.023489994 -0.023384276 -0.014026953 -1997.6065 0 1720400 -1997.6065 -1997.6065 0.00072605466 0.0030695291 0.00254655 -0.0034379151 -1997.6065 0 1720500 -1997.6065 -1997.6065 3.7439565e-06 3.3934715e-06 2.9661558e-06 4.8722421e-06 -1997.6065 0 1720600 -1997.6065 -1997.6065 1.8013234e-08 -2.1173973e-09 5.437547e-08 1.7816305e-09 -1997.6065 0 1720621 -1997.6065 -1997.6065 -4.2728997e-09 1.4749533e-08 -1.9946406e-08 -7.621826e-09 -1997.6065 0 Loop time of 2.8397 on 1 procs for 896 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 = -1997.60305575 -1997.6065064 -1997.6065064 Force two-norm initial, final = 3.41542 2.96492e-11 Force max component initial, final = 3.12053 1.43587e-11 Final line search alpha, max atom move = 1 1.43587e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1778 | 2.1778 | 2.1778 | 0.0 | 76.69 Neigh | 0.25989 | 0.25989 | 0.25989 | 0.0 | 9.15 Comm | 0.095191 | 0.095191 | 0.095191 | 0.0 | 3.35 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.03 Other | | 0.3057 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 142 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720621 -1997.5736 -1997.5736 248.68404 -129.17849 160.86651 714.36412 -1997.5736 0 1720700 -1997.5737 -1997.5737 6.3978126 11.000764 11.459186 -3.2665121 -1997.5737 0 1720800 -1997.5737 -1997.5737 -1.3226724 -0.55052682 -2.1330422 -1.2844481 -1997.5737 0 1720900 -1997.5737 -1997.5737 0.62382167 0.53023762 0.1848228 1.1564046 -1997.5737 0 1721000 -1997.5737 -1997.5737 0.42193195 -0.33074293 0.53777524 1.0587636 -1997.5737 0 1721100 -1997.5737 -1997.5737 0.00037527908 0.0002266926 -0.0010453507 0.0019444954 -1997.5737 0 1721200 -1997.5737 -1997.5737 0.00013083312 0.00014014304 0.00032132471 -6.8968391e-05 -1997.5737 0 1721278 -1997.5737 -1997.5737 2.3536211e-07 1.5244129e-05 -4.7803096e-05 3.3265053e-05 -1997.5737 0 Loop time of 1.18879 on 1 procs for 657 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 = -1997.57361817 -1997.5737153 -1997.5737153 Force two-norm initial, final = 0.563129 4.37571e-08 Force max component initial, final = 0.514249 3.44124e-08 Final line search alpha, max atom move = 1 3.44124e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95238 | 0.95238 | 0.95238 | 0.0 | 80.11 Neigh | 0.092441 | 0.092441 | 0.092441 | 0.0 | 7.78 Comm | 0.041168 | 0.041168 | 0.041168 | 0.0 | 3.46 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.06 Other | | 0.1019 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721278 -1997.7111 -1997.7111 -1029.3713 490.09082 -648.70681 -2929.4978 -1997.7111 0 1721300 -1997.7125 -1997.7125 167.65891 -48.762832 455.43875 96.300822 -1997.7125 0 1721400 -1997.7127 -1997.7127 76.875206 81.26418 26.196032 123.16541 -1997.7127 0 1721500 -1997.7127 -1997.7127 2.0170701 1.0806671 2.9325255 2.0380178 -1997.7127 0 1721600 -1997.7127 -1997.7127 0.16068646 2.107253 -1.1762925 -0.44890117 -1997.7127 0 1721700 -1997.7127 -1997.7127 0.18269212 -0.49719323 0.95730396 0.087965632 -1997.7127 0 1721800 -1997.7127 -1997.7127 -0.0010254391 -0.0060835437 -0.00211919 0.0051264163 -1997.7127 0 1721900 -1997.7127 -1997.7127 -0.00017952922 -0.00028389504 -0.00052636125 0.00027166862 -1997.7127 0 1722000 -1997.7127 -1997.7127 -3.7742016e-07 -3.1525081e-07 -6.4357464e-07 -1.7343502e-07 -1997.7127 0 1722033 -1997.7127 -1997.7127 5.0695948e-07 9.105149e-07 2.422333e-08 5.861402e-07 -1997.7127 0 Loop time of 1.51768 on 1 procs for 755 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 = -1997.71114597 -1997.71268794 -1997.71268794 Force two-norm initial, final = 2.29163 8.49594e-10 Force max component initial, final = 2.10888 6.55418e-10 Final line search alpha, max atom move = 1 6.55418e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1971 | 1.1971 | 1.1971 | 0.0 | 78.88 Neigh | 0.12413 | 0.12413 | 0.12413 | 0.0 | 8.18 Comm | 0.046492 | 0.046492 | 0.046492 | 0.0 | 3.06 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.05 Other | | 0.149 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 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 : 1722033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722033 -1998.0155 -1998.0155 -2036.6781 1257.1119 -1249.3426 -6117.8035 -1998.0155 0 1722100 -1998.0226 -1998.0226 -154.49651 467.03236 -171.52251 -758.99937 -1998.0226 0 1722200 -1998.0228 -1998.0228 -2.3657279 6.3028958 -25.997722 12.597643 -1998.0228 0 1722300 -1998.0228 -1998.0228 -7.8261274 -3.977421 -18.285023 -1.2159385 -1998.0228 0 1722400 -1998.0228 -1998.0228 0.35886672 1.1830681 0.77867776 -0.88514565 -1998.0228 0 1722500 -1998.0228 -1998.0228 0.4404061 0.18471945 0.7716378 0.36486105 -1998.0228 0 1722600 -1998.0228 -1998.0228 -0.3649222 0.012145893 -0.67896548 -0.42794702 -1998.0228 0 1722700 -1998.0228 -1998.0228 0.1588848 0.1994213 0.091287274 0.18594583 -1998.0228 0 1722800 -1998.0228 -1998.0228 0.0049484348 0.0050802125 0.012836702 -0.0030716095 -1998.0228 0 1722900 -1998.0228 -1998.0228 -0.0014367112 -0.00080429636 -0.0024094854 -0.0010963518 -1998.0228 0 1723000 -1998.0228 -1998.0228 9.9689703e-07 -4.1683913e-07 -5.8382416e-06 9.2457718e-06 -1998.0228 0 1723024 -1998.0228 -1998.0228 -1.6403495e-06 2.0110707e-06 -1.1296414e-05 4.3642951e-06 -1998.0228 0 Loop time of 2.48612 on 1 procs for 991 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 = -1998.01547548 -1998.02282623 -1998.02282623 Force two-norm initial, final = 4.8215 9.18845e-09 Force max component initial, final = 4.40383 8.13076e-09 Final line search alpha, max atom move = 1 8.13076e-09 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0073 | 2.0073 | 2.0073 | 0.0 | 80.74 Neigh | 0.14539 | 0.14539 | 0.14539 | 0.0 | 5.85 Comm | 0.09982 | 0.09982 | 0.09982 | 0.0 | 4.02 Output | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.02 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.04 Other | | 0.232 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 127 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 : 1723024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723024 -1998.4816 -1998.4816 -3301.6409 1723.2476 -2186.1726 -9441.9977 -1998.4816 0 1723100 -1998.4988 -1998.4988 313.84241 410.38569 -456.51775 987.65929 -1998.4988 0 1723200 -1998.4989 -1998.4989 5.3091458 3.8809463 4.3810605 7.6654305 -1998.4989 0 1723300 -1998.4989 -1998.4989 2.3895986 -3.1249382 0.59525995 9.6984741 -1998.4989 0 1723400 -1998.4989 -1998.4989 -2.3473968 -2.3271601 -4.8925682 0.17753783 -1998.4989 0 1723500 -1998.4989 -1998.4989 0.30009685 0.3148507 0.41931603 0.16612381 -1998.4989 0 1723600 -1998.4989 -1998.4989 -0.0512477 0.17044418 -0.21881321 -0.10537407 -1998.4989 0 1723700 -1998.4989 -1998.4989 0.001580952 0.16525067 -0.22144544 0.060937626 -1998.4989 0 1723800 -1998.4989 -1998.4989 0.009005077 -0.018100545 0.019621126 0.02549465 -1998.4989 0 1723900 -1998.4989 -1998.4989 0.00025568711 0.00098958575 4.5828232e-05 -0.00026835265 -1998.4989 0 1724000 -1998.4989 -1998.4989 6.0710684e-06 8.8058318e-07 9.7730451e-06 7.5595769e-06 -1998.4989 0 1724100 -1998.4989 -1998.4989 5.1630597e-06 1.7026843e-05 -7.387442e-06 5.8497784e-06 -1998.4989 0 1724200 -1998.4989 -1998.4989 -3.7708614e-07 7.2605699e-08 -5.2946335e-07 -6.7440075e-07 -1998.4989 0 1724297 -1998.4989 -1998.4989 8.7126636e-08 -4.5408459e-08 2.4401025e-07 6.277812e-08 -1998.4989 0 Loop time of 3.86352 on 1 procs for 1273 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.48158514 -1998.49894755 -1998.49894755 Force two-norm initial, final = 7.43828 2.01371e-10 Force max component initial, final = 6.79594 1.756e-10 Final line search alpha, max atom move = 1 1.756e-10 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1339 | 3.1339 | 3.1339 | 0.0 | 81.12 Neigh | 0.24162 | 0.24162 | 0.24162 | 0.0 | 6.25 Comm | 0.15264 | 0.15264 | 0.15264 | 0.0 | 3.95 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.001339 | 0.001339 | 0.001339 | 0.0 | 0.03 Other | | 0.3337 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 140 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 : 1724297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724297 -1999.0966 -1999.0966 -4254.1124 2327.773 -2898.0863 -12192.024 -1999.0966 0 1724300 -1999.1021 -1999.1021 1242.94 -11248.119 3813.2093 11163.73 -1999.1021 0 1724400 -1999.1262 -1999.1262 248.10186 336.3228 72.596163 335.38663 -1999.1262 0 1724500 -1999.1263 -1999.1263 -23.440227 37.251703 -43.648031 -63.924353 -1999.1263 0 1724600 -1999.1263 -1999.1263 -1.5011796 -1.0740437 -17.719762 14.290267 -1999.1263 0 1724700 -1999.1263 -1999.1263 1.1161034 3.3058833 -0.79059994 0.83302694 -1999.1263 0 1724800 -1999.1264 -1999.1264 0.85433691 0.55727329 2.2874506 -0.28171313 -1999.1264 0 1724900 -1999.1264 -1999.1264 0.62629319 0.20423235 2.1355026 -0.46085535 -1999.1264 0 1724950 -1999.1264 -1999.1264 -0.9831939 -2.2293056 -0.47786246 -0.24241358 -1999.1264 0 Loop time of 1.6747 on 1 procs for 653 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 = -1999.0966359 -1999.12635007 -1999.12635007 Force two-norm initial, final = 9.63532 0.00174415 Force max component initial, final = 8.7737 0.00160379 Final line search alpha, max atom move = 1 0.00160379 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2003 | 1.2003 | 1.2003 | 0.0 | 71.68 Neigh | 0.29172 | 0.29172 | 0.29172 | 0.0 | 17.42 Comm | 0.048394 | 0.048394 | 0.048394 | 0.0 | 2.89 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.04 Other | | 0.1334 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 186 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724950 -1999.8369 -1999.8369 -5110.8321 2802.9904 -3674.5801 -14460.907 -1999.8369 0 1725000 -1999.8778 -1999.8778 -175.36712 -208.32412 64.226891 -382.00413 -1999.8778 0 1725100 -1999.8793 -1999.8793 -80.047618 21.097924 -153.93245 -107.30832 -1999.8793 0 1725200 -1999.8793 -1999.8793 2.0758342 3.2853936 13.590019 -10.64791 -1999.8793 0 1725300 -1999.8793 -1999.8793 -0.23689504 -0.3517689 -0.6311797 0.27226348 -1999.8793 0 1725400 -1999.8793 -1999.8793 -0.0017893368 -0.015425947 0.007442797 0.00261514 -1999.8793 0 1725500 -1999.8793 -1999.8793 -0.00055748549 -0.00067230393 -0.00059240784 -0.00040774469 -1999.8793 0 1725600 -1999.8793 -1999.8793 -5.3683364e-05 -0.00012336037 -6.6826281e-05 2.9136563e-05 -1999.8793 0 1725700 -1999.8793 -1999.8793 -3.872041e-07 -3.6552324e-07 -4.4294265e-07 -3.531464e-07 -1999.8793 0 1725785 -1999.8793 -1999.8793 2.8650315e-08 1.3213153e-07 2.927899e-08 -7.5459573e-08 -1999.8793 0 Loop time of 2.18029 on 1 procs for 835 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 = -1999.83692659 -1999.87927487 -1999.87927487 Force two-norm initial, final = 11.4705 1.28456e-10 Force max component initial, final = 10.404 9.50283e-11 Final line search alpha, max atom move = 1 9.50283e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6729 | 1.6729 | 1.6729 | 0.0 | 76.73 Neigh | 0.24499 | 0.24499 | 0.24499 | 0.0 | 11.24 Comm | 0.083142 | 0.083142 | 0.083142 | 0.0 | 3.81 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.04 Other | | 0.1782 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 125 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725785 -2000.6578 -2000.6578 -5532.9537 3481.005 -4305.13 -15774.736 -2000.6578 0 1725800 -2000.7016 -2000.7016 -1988.0837 -1586.2709 -2117.1781 -2260.802 -2000.7016 0 1725900 -2000.7083 -2000.7083 -227.3852 -406.80146 -613.47446 338.12032 -2000.7083 0 1726000 -2000.7086 -2000.7086 -8.9018277 0.88371659 -30.053288 2.4640885 -2000.7086 0 1726100 -2000.7086 -2000.7086 1.9899361 0.21023256 3.016214 2.7433618 -2000.7086 0 1726200 -2000.7086 -2000.7086 -0.02055203 -0.21145608 0.095431363 0.054368625 -2000.7086 0 1726300 -2000.7086 -2000.7086 0.015360615 0.0065949125 0.014980422 0.02450651 -2000.7086 0 1726400 -2000.7086 -2000.7086 0.00015266862 0.00011966305 0.00014710221 0.00019124061 -2000.7086 0 1726500 -2000.7086 -2000.7086 -2.3205182e-07 -5.0794586e-08 -1.6073357e-07 -4.846273e-07 -2000.7086 0 1726596 -2000.7086 -2000.7086 5.6221314e-08 1.6643369e-08 -2.0031585e-08 1.7205216e-07 -2000.7086 0 Loop time of 1.63932 on 1 procs for 811 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 = -2000.65780703 -2000.70859872 -2000.70859872 Force two-norm initial, final = 12.6177 1.36742e-10 Force max component initial, final = 11.3461 1.23757e-10 Final line search alpha, max atom move = 1 1.23757e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1476 | 1.1476 | 1.1476 | 0.0 | 70.00 Neigh | 0.23979 | 0.23979 | 0.23979 | 0.0 | 14.63 Comm | 0.077669 | 0.077669 | 0.077669 | 0.0 | 4.74 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.05 Other | | 0.1733 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 174 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726596 -2001.4766 -2001.4766 -5307.7976 4122.8005 -4862.9287 -15183.265 -2001.4766 0 1726600 -2001.504 -2001.504 911.26334 7067.0802 8651.0223 -12984.312 -2001.504 0 1726700 -2001.5254 -2001.5254 10.498119 -101.97682 95.019306 38.451874 -2001.5254 0 1726800 -2001.5256 -2001.5256 -7.4686574 -11.86775 -11.240421 0.70219873 -2001.5256 0 1726900 -2001.5256 -2001.5256 7.4883729 13.160731 9.2589215 0.045465855 -2001.5256 0 1727000 -2001.5256 -2001.5256 0.54543553 -0.96780643 -1.8064821 4.4105951 -2001.5256 0 1727100 -2001.5256 -2001.5256 -0.11245849 -0.12023943 -0.011818705 -0.20531735 -2001.5256 0 1727200 -2001.5256 -2001.5256 -0.0004389171 0.002472218 0.00085987737 -0.0046488466 -2001.5256 0 1727300 -2001.5256 -2001.5256 -0.00019021465 0.0029761607 -0.0024912798 -0.0010555248 -2001.5256 0 1727400 -2001.5256 -2001.5256 -4.4117236e-08 -1.215949e-07 -5.1928795e-08 4.1171984e-08 -2001.5256 0 1727459 -2001.5256 -2001.5256 -8.5559584e-09 -2.6219737e-08 3.84578e-08 -3.7905938e-08 -2001.5256 0 Loop time of 2.10075 on 1 procs for 863 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 = -2001.4765837 -2001.52559149 -2001.52559149 Force two-norm initial, final = 12.4239 5.65576e-11 Force max component initial, final = 10.9175 2.76482e-11 Final line search alpha, max atom move = 1 2.76482e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6962 | 1.6962 | 1.6962 | 0.0 | 80.74 Neigh | 0.15335 | 0.15335 | 0.15335 | 0.0 | 7.30 Comm | 0.071357 | 0.071357 | 0.071357 | 0.0 | 3.40 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.04 Other | | 0.1787 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 142 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727459 -2002.1624 -2002.1624 -4247.5045 4691.989 -5164.2037 -12270.299 -2002.1624 0 1727500 -2002.194 -2002.194 -69.099276 -854.22785 1224.2264 -577.29639 -2002.194 0 1727600 -2002.1956 -2002.1956 -80.6436 63.61656 -97.257435 -208.28993 -2002.1956 0 1727700 -2002.1957 -2002.1957 -24.527341 20.537662 -50.008338 -44.111349 -2002.1957 0 1727800 -2002.1957 -2002.1957 -15.587894 -33.274575 8.8300647 -22.319173 -2002.1957 0 1727900 -2002.1957 -2002.1957 -0.033914434 -0.035572467 -0.034725712 -0.031445124 -2002.1957 0 1728000 -2002.1957 -2002.1957 -0.02728908 -0.034820096 -0.012551169 -0.034495975 -2002.1957 0 1728100 -2002.1957 -2002.1957 -0.00038371937 -0.00047992278 -4.8031679e-05 -0.00062320366 -2002.1957 0 1728200 -2002.1957 -2002.1957 8.2899938e-05 0.00011168848 6.1793957e-05 7.5217378e-05 -2002.1957 0 1728288 -2002.1957 -2002.1957 -4.9307387e-07 -2.8450837e-07 -6.4275321e-07 -5.5196004e-07 -2002.1957 0 Loop time of 2.44355 on 1 procs for 829 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 = -2002.16237727 -2002.19569511 -2002.19569511 Force two-norm initial, final = 10.6144 6.69196e-10 Force max component initial, final = 8.82044 4.62005e-10 Final line search alpha, max atom move = 1 4.62005e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6735 | 1.6735 | 1.6735 | 0.0 | 68.49 Neigh | 0.47266 | 0.47266 | 0.47266 | 0.0 | 19.34 Comm | 0.092352 | 0.092352 | 0.092352 | 0.0 | 3.78 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.04 Other | | 0.2039 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 206 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728288 -2002.5355 -2002.5355 -2168.1365 5119.9515 -5133.6968 -6490.6641 -2002.5355 0 1728300 -2002.5438 -2002.5438 392.77555 640.54433 158.47578 379.30654 -2002.5438 0 1728400 -2002.5454 -2002.5454 59.235341 20.455879 165.14995 -7.8998097 -2002.5454 0 1728500 -2002.5455 -2002.5455 -7.7999496 3.3195378 -12.131921 -14.587466 -2002.5455 0 1728600 -2002.5455 -2002.5455 -1.361403 -1.7879226 -1.4851744 -0.81111202 -2002.5455 0 1728700 -2002.5455 -2002.5455 -0.0023069039 -0.34105779 0.36531321 -0.031176132 -2002.5455 0 1728800 -2002.5455 -2002.5455 -0.002061826 -0.0013223211 -0.0020971999 -0.002765957 -2002.5455 0 1728900 -2002.5455 -2002.5455 -9.2110281e-05 0.00016163558 -0.00047636803 3.8401603e-05 -2002.5455 0 1729000 -2002.5455 -2002.5455 -5.9104901e-06 -5.8695122e-06 2.8096295e-06 -1.4671588e-05 -2002.5455 0 1729100 -2002.5455 -2002.5455 3.9864422e-07 1.2754246e-07 6.96188e-07 3.7220219e-07 -2002.5455 0 1729106 -2002.5455 -2002.5455 3.8254736e-08 6.450187e-08 3.3922442e-08 1.6339897e-08 -2002.5455 0 Loop time of 1.94077 on 1 procs for 818 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 = -2002.53553418 -2002.54548144 -2002.54548144 Force two-norm initial, final = 7.19372 1.04207e-10 Force max component initial, final = 4.66476 4.6342e-11 Final line search alpha, max atom move = 1 4.6342e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4164 | 1.4164 | 1.4164 | 0.0 | 72.98 Neigh | 0.24677 | 0.24677 | 0.24677 | 0.0 | 12.72 Comm | 0.068797 | 0.068797 | 0.068797 | 0.0 | 3.54 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.04 Other | | 0.2077 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 146 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729106 -2002.4155 -2002.4155 956.63844 5211.1371 -4622.386 2281.1642 -2002.4155 0 1729200 -2002.4171 -2002.4171 16.745276 64.134322 -11.36648 -2.5320161 -2002.4171 0 1729300 -2002.4171 -2002.4171 0.45878138 4.4377682 -5.5489747 2.4875506 -2002.4171 0 1729400 -2002.4171 -2002.4171 0.55018918 0.59731523 0.79841187 0.25484045 -2002.4171 0 1729500 -2002.4171 -2002.4171 0.0020683618 0.0013293093 0.0035571165 0.0013186596 -2002.4171 0 1729600 -2002.4171 -2002.4171 -9.1884114e-05 -0.00012147411 -9.359998e-05 -6.0578254e-05 -2002.4171 0 1729700 -2002.4171 -2002.4171 1.7431926e-07 3.284107e-07 3.6679714e-07 -1.7225007e-07 -2002.4171 0 1729751 -2002.4171 -2002.4171 -5.0895661e-08 -8.4649233e-08 -3.2803451e-08 -3.5234299e-08 -2002.4171 0 Loop time of 1.31665 on 1 procs for 645 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 = -2002.41546235 -2002.41705479 -2002.41705479 Force two-norm initial, final = 5.29857 7.51601e-11 Force max component initial, final = 3.74478 6.08227e-11 Final line search alpha, max atom move = 1 6.08227e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0447 | 1.0447 | 1.0447 | 0.0 | 79.34 Neigh | 0.11564 | 0.11564 | 0.11564 | 0.0 | 8.78 Comm | 0.039528 | 0.039528 | 0.039528 | 0.0 | 3.00 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.05 Other | | 0.116 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 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 : 1729751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729751 -2001.7192 -2001.7192 4808.861 4831.5543 -3627.9449 13222.974 -2001.7192 0 1729800 -2001.7506 -2001.7506 -537.54178 57.10015 -1470.3464 -199.37906 -2001.7506 0 1729900 -2001.7525 -2001.7525 -180.51374 -139.45587 -105.34972 -296.73565 -2001.7525 0 1730000 -2001.7526 -2001.7526 -5.3976043 -11.25453 -4.9666208 0.028338484 -2001.7526 0 1730100 -2001.7526 -2001.7526 0.85410222 4.6881026 -1.825413 -0.30038297 -2001.7526 0 1730200 -2001.7526 -2001.7526 0.021870362 0.11628891 -0.035403617 -0.015274205 -2001.7526 0 1730300 -2001.7526 -2001.7526 0.010778933 0.04849132 -0.021737261 0.0055827399 -2001.7526 0 1730356 -2001.7526 -2001.7526 9.3768541e-05 -0.00083964435 0.0011504898 -2.9539843e-05 -2001.7526 0 Loop time of 1.2332 on 1 procs for 605 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 = -2001.71923343 -2001.7525733 -2001.7525733 Force two-norm initial, final = 10.9664 1.03252e-06 Force max component initial, final = 9.50259 8.27072e-07 Final line search alpha, max atom move = 1 8.27072e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8407 | 0.8407 | 0.8407 | 0.0 | 68.17 Neigh | 0.21984 | 0.21984 | 0.21984 | 0.0 | 17.83 Comm | 0.061203 | 0.061203 | 0.061203 | 0.0 | 4.96 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.05 Other | | 0.1107 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 188 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730356 -2000.537 -2000.537 8359.5203 3928.5668 -2402.9304 23552.925 -2000.537 0 1730400 -2000.6308 -2000.6308 5.6559873 82.927955 40.173854 -106.13385 -2000.6308 0 1730500 -2000.6361 -2000.6361 1.9474867 20.258698 25.802848 -40.219085 -2000.6361 0 1730600 -2000.6362 -2000.6362 12.516951 6.3948857 20.483599 10.672369 -2000.6362 0 1730700 -2000.6362 -2000.6362 0.065654234 11.221983 -0.15976135 -10.865259 -2000.6362 0 1730800 -2000.6362 -2000.6362 -0.79537304 1.0241544 -1.9720245 -1.4382491 -2000.6362 0 1730900 -2000.6362 -2000.6362 0.67150596 5.6162086 -8.4185488 4.8168581 -2000.6362 0 1731000 -2000.6362 -2000.6362 0.044440546 0.070270025 0.024829814 0.038221799 -2000.6362 0 1731100 -2000.6362 -2000.6362 7.0806701e-05 -0.00017401325 -0.00071910871 0.0011055421 -2000.6362 0 1731200 -2000.6362 -2000.6362 -3.3507015e-06 -1.9555139e-05 -1.7263696e-05 2.6766731e-05 -2000.6362 0 1731236 -2000.6362 -2000.6362 -1.5860907e-07 -2.5900215e-07 1.1255327e-07 -3.2937832e-07 -2000.6362 0 Loop time of 1.90862 on 1 procs for 880 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 = -2000.53697969 -2000.63618738 -2000.63618738 Force two-norm initial, final = 18.2306 5.01074e-10 Force max component initial, final = 16.9298 2.36736e-10 Final line search alpha, max atom move = 1 2.36736e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3556 | 1.3556 | 1.3556 | 0.0 | 71.02 Neigh | 0.26121 | 0.26121 | 0.26121 | 0.0 | 13.69 Comm | 0.086981 | 0.086981 | 0.086981 | 0.0 | 4.56 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.05 Other | | 0.2037 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 210 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731236 -1999.083 -1999.083 10789.564 2587.3639 -1304.3969 31085.724 -1999.083 0 1731300 -1999.2391 -1999.2391 415.13295 -368.4471 1305.3741 308.47186 -1999.2391 0 1731400 -1999.2447 -1999.2447 20.055157 24.13833 12.123044 23.904099 -1999.2447 0 1731500 -1999.2448 -1999.2448 52.354519 60.301031 -33.280365 130.04289 -1999.2448 0 1731600 -1999.2448 -1999.2448 -2.023245 -1.1427277 -3.6767991 -1.2502081 -1999.2448 0 1731700 -1999.2448 -1999.2448 0.25915088 0.44735078 0.20563877 0.12446309 -1999.2448 0 1731800 -1999.2448 -1999.2448 -0.0099383532 0.029074755 -0.066320799 0.0074309849 -1999.2448 0 1731900 -1999.2448 -1999.2448 -0.010360549 -0.0095346506 -0.018987733 -0.0025592625 -1999.2448 0 1732000 -1999.2448 -1999.2448 -4.7629293e-06 -6.1712071e-06 -6.2551493e-06 -1.8624315e-06 -1999.2448 0 1732026 -1999.2448 -1999.2448 1.7738969e-07 -1.1144565e-07 1.2847318e-07 5.1514154e-07 -1999.2448 0 Loop time of 1.85631 on 1 procs for 790 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.08295656 -1999.24481967 -1999.24481967 Force two-norm initial, final = 23.7157 4.33099e-10 Force max component initial, final = 22.3529 3.70389e-10 Final line search alpha, max atom move = 1 3.70389e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3325 | 1.3325 | 1.3325 | 0.0 | 71.78 Neigh | 0.28924 | 0.28924 | 0.28924 | 0.0 | 15.58 Comm | 0.070126 | 0.070126 | 0.070126 | 0.0 | 3.78 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.04 Other | | 0.1634 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 208 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732026 -1997.5634 -1997.5634 11501.785 926.13295 -633.01694 34212.24 -1997.5634 0 1732100 -1997.7536 -1997.7536 92.555241 22.3086 -444.97191 700.32903 -1997.7536 0 1732200 -1997.7555 -1997.7555 -11.45933 40.876105 16.356559 -91.610653 -1997.7555 0 1732300 -1997.7555 -1997.7555 -9.1772528 -8.05661 -10.328075 -9.1470731 -1997.7555 0 1732400 -1997.7555 -1997.7555 4.2040085 1.2124792 4.8926842 6.5068622 -1997.7555 0 1732500 -1997.7555 -1997.7555 -0.097417042 -0.11746036 -0.62754625 0.45275549 -1997.7555 0 1732600 -1997.7555 -1997.7555 -0.00085977247 -0.0011276995 -0.00079577299 -0.00065584492 -1997.7555 0 1732700 -1997.7555 -1997.7555 -2.5524168e-05 -3.1477921e-05 -2.2076531e-05 -2.3018053e-05 -1997.7555 0 1732800 -1997.7555 -1997.7555 -1.3640043e-06 -7.4024377e-06 3.5988198e-06 -2.8839502e-07 -1997.7555 0 1732848 -1997.7555 -1997.7555 -1.9268046e-08 3.4356906e-07 1.0772217e-08 -4.1214542e-07 -1997.7555 0 Loop time of 2.40417 on 1 procs for 822 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 = -1997.56339637 -1997.75550167 -1997.75550167 Force two-norm initial, final = 26.0129 4.8301e-10 Force max component initial, final = 24.6133 2.96487e-10 Final line search alpha, max atom move = 1 2.96487e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6862 | 1.6862 | 1.6862 | 0.0 | 70.14 Neigh | 0.45389 | 0.45389 | 0.45389 | 0.0 | 18.88 Comm | 0.11194 | 0.11194 | 0.11194 | 0.0 | 4.66 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.04 Other | | 0.151 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 212 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732848 -1996.1126 -1996.1126 11396.184 -199.85923 -86.911777 34475.324 -1996.1126 0 1732900 -1996.2981 -1996.2981 -340.0762 -318.59946 -1509.9502 808.32109 -1996.2981 0 1733000 -1996.3025 -1996.3025 -5.1519213 -15.896188 25.842441 -25.402017 -1996.3025 0 1733100 -1996.3026 -1996.3026 -10.381427 -17.489715 -15.794406 2.1398405 -1996.3026 0 1733200 -1996.3026 -1996.3026 4.6429957 1.1863911 16.870762 -4.1281662 -1996.3026 0 1733300 -1996.3026 -1996.3026 0.32209322 -1.8079482 0.34050961 2.4337183 -1996.3026 0 1733400 -1996.3026 -1996.3026 0.54642508 0.65273547 0.75117313 0.23536664 -1996.3026 0 1733500 -1996.3026 -1996.3026 0.08705378 0.11923037 0.09697826 0.044952712 -1996.3026 0 1733521 -1996.3026 -1996.3026 -0.063899523 0.057225268 -0.14626312 -0.10266072 -1996.3026 0 Loop time of 1.92551 on 1 procs for 673 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.11255335 -1996.30260643 -1996.30260643 Force two-norm initial, final = 26.1728 0.000144993 Force max component initial, final = 24.8165 0.000105338 Final line search alpha, max atom move = 1 0.000105338 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4651 | 1.4651 | 1.4651 | 0.0 | 76.09 Neigh | 0.21909 | 0.21909 | 0.21909 | 0.0 | 11.38 Comm | 0.063709 | 0.063709 | 0.063709 | 0.0 | 3.31 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.04 Other | | 0.1767 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 164 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733521 -1994.7931 -1994.7931 10746.762 -773.89673 271.75455 32742.429 -1994.7931 0 1733600 -1994.9596 -1994.9596 -40.807136 137.31987 -35.718941 -224.02233 -1994.9596 0 1733700 -1994.9621 -1994.9621 -49.076257 -106.8802 -113.43905 73.090476 -1994.9621 0 1733800 -1994.9622 -1994.9622 -43.607843 -42.654214 -11.248466 -76.92085 -1994.9622 0 1733900 -1994.9622 -1994.9622 0.50572044 -1.0904616 2.3426432 0.26497976 -1994.9622 0 1734000 -1994.9622 -1994.9622 1.7396818 -1.0028741 1.5131327 4.7087867 -1994.9622 0 1734094 -1994.9622 -1994.9622 0.0020099662 0.0011954009 -0.0020135625 0.0068480601 -1994.9622 0 Loop time of 2.36781 on 1 procs for 573 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 = -1994.79312251 -1994.96215995 -1994.96215995 Force two-norm initial, final = 24.8297 8.81025e-06 Force max component initial, final = 23.5823 4.93205e-06 Final line search alpha, max atom move = 1 4.93205e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6807 | 1.6807 | 1.6807 | 0.0 | 70.98 Neigh | 0.42367 | 0.42367 | 0.42367 | 0.0 | 17.89 Comm | 0.07414 | 0.07414 | 0.07414 | 0.0 | 3.13 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.03 Other | | 0.1885 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 222 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734094 -1993.6361 -1993.6361 9654.3648 -1215.8055 392.93319 29785.967 -1993.6361 0 1734100 -1993.7286 -1993.7286 -798.66123 -490.7632 555.48134 -2460.7018 -1993.7286 0 1734200 -1993.7737 -1993.7737 -34.704458 -116.6632 -332.30402 344.85384 -1993.7737 0 1734300 -1993.7739 -1993.7739 -32.343999 -27.14925 -22.522258 -47.360489 -1993.7739 0 1734400 -1993.7739 -1993.7739 4.4241847 11.02818 2.3897451 -0.14537155 -1993.7739 0 1734500 -1993.7739 -1993.7739 3.74229 0.19384136 5.5850462 5.4479824 -1993.7739 0 1734600 -1993.7739 -1993.7739 1.5125898 1.6735693 1.5425492 1.3216509 -1993.7739 0 1734700 -1993.7739 -1993.7739 0.017476133 0.084440446 -0.069967515 0.037955468 -1993.7739 0 1734800 -1993.7739 -1993.7739 0.0029460049 0.0028912129 0.0030892067 0.0028575952 -1993.7739 0 1734900 -1993.7739 -1993.7739 3.7728478e-08 -9.1923235e-07 6.4335183e-07 3.8906595e-07 -1993.7739 0 Loop time of 3.11467 on 1 procs for 806 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 = -1993.63609901 -1993.77394675 -1993.77394675 Force two-norm initial, final = 22.5656 1.00049e-09 Force max component initial, final = 21.4649 6.62829e-10 Final line search alpha, max atom move = 1 6.62829e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1963 | 2.1963 | 2.1963 | 0.0 | 70.51 Neigh | 0.43297 | 0.43297 | 0.43297 | 0.0 | 13.90 Comm | 0.14546 | 0.14546 | 0.14546 | 0.0 | 4.67 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.03 Other | | 0.3387 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 183 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 : 1734900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734900 -1992.649 -1992.649 8202.4959 -1488.2593 362.20612 25733.541 -1992.649 0 1735000 -1992.753 -1992.753 1706.8555 1577.6215 2112.8013 1430.1436 -1992.753 0 1735100 -1992.7535 -1992.7535 -9.9411672 -12.179717 -14.311103 -3.3326817 -1992.7535 0 1735200 -1992.7535 -1992.7535 -20.142182 36.207331 -102.64781 6.0139297 -1992.7535 0 1735300 -1992.7535 -1992.7535 1.1175165 -4.2178277 8.0978891 -0.52751189 -1992.7535 0 1735390 -1992.7535 -1992.7535 0.037176612 0.076715172 0.037806167 -0.0029915044 -1992.7535 0 Loop time of 2.03349 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 = -1992.64898974 -1992.75349114 -1992.75349114 Force two-norm initial, final = 19.5099 0.000173593 Force max component initial, final = 18.5543 5.53417e-05 Final line search alpha, max atom move = 1 5.53417e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4535 | 1.4535 | 1.4535 | 0.0 | 71.48 Neigh | 0.29574 | 0.29574 | 0.29574 | 0.0 | 14.54 Comm | 0.04192 | 0.04192 | 0.04192 | 0.0 | 2.06 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.03 Other | | 0.2416 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 179 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735390 -1991.8262 -1991.8262 6819.0918 -1576.9211 362.26379 21671.933 -1991.8262 0 1735400 -1991.886 -1991.886 1867.793 4317.0705 -1310.3354 2596.644 -1991.886 0 1735500 -1991.9004 -1991.9004 -399.65362 -399.83942 -436.87883 -362.24262 -1991.9004 0 1735600 -1991.9009 -1991.9009 -19.560636 -60.944174 46.799069 -44.536805 -1991.9009 0 1735700 -1991.9009 -1991.9009 1.3909342 -3.9412889 4.667588 3.4465034 -1991.9009 0 1735800 -1991.9009 -1991.9009 -0.57128243 -0.22984311 -1.1140671 -0.36993707 -1991.9009 0 1735900 -1991.9009 -1991.9009 0.011526687 -0.04076287 0.013511837 0.061831095 -1991.9009 0 1736000 -1991.9009 -1991.9009 0.0059024142 0.01169268 0.0074656786 -0.0014511157 -1991.9009 0 1736100 -1991.9009 -1991.9009 1.1278836e-05 1.1547237e-05 1.1282912e-05 1.1006359e-05 -1991.9009 0 1736200 -1991.9009 -1991.9009 1.0620412e-06 1.355486e-07 3.6166426e-07 2.6889106e-06 -1991.9009 0 1736272 -1991.9009 -1991.9009 5.1619087e-07 4.7404376e-07 7.2503194e-07 3.4949693e-07 -1991.9009 0 Loop time of 3.27894 on 1 procs for 882 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 = -1991.82615164 -1991.90087325 -1991.90087325 Force two-norm initial, final = 16.4374 6.89064e-10 Force max component initial, final = 15.633 5.23184e-10 Final line search alpha, max atom move = 1 5.23184e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5374 | 2.5374 | 2.5374 | 0.0 | 77.39 Neigh | 0.31541 | 0.31541 | 0.31541 | 0.0 | 9.62 Comm | 0.12697 | 0.12697 | 0.12697 | 0.0 | 3.87 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.03 Other | | 0.2979 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 206 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736272 -1991.1607 -1991.1607 5536.5696 -1378.897 340.56741 17648.038 -1991.1607 0 1736300 -1991.2062 -1991.2062 -174.8957 -22.666847 -152.65706 -349.36318 -1991.2062 0 1736400 -1991.2105 -1991.2105 -566.75948 -220.35193 -1435.97 -43.956512 -1991.2105 0 1736500 -1991.2107 -1991.2107 19.11751 5.4036668 8.2793351 43.669528 -1991.2107 0 1736600 -1991.2107 -1991.2107 0.28045142 1.3008678 7.1593531 -7.6188667 -1991.2107 0 1736700 -1991.2107 -1991.2107 -0.26979456 -0.70053128 -0.20624001 0.097387602 -1991.2107 0 1736800 -1991.2107 -1991.2107 -0.017509868 -0.084630798 0.2742463 -0.24214511 -1991.2107 0 1736900 -1991.2107 -1991.2107 -0.0082620568 0.12242577 0.054877568 -0.20208951 -1991.2107 0 1737000 -1991.2107 -1991.2107 0.032506947 0.02904277 0.034309505 0.034168566 -1991.2107 0 1737100 -1991.2107 -1991.2107 4.0838378e-05 0.00068001793 -0.00067154714 0.00011404435 -1991.2107 0 1737200 -1991.2107 -1991.2107 3.4743232e-07 3.2243657e-06 -2.7077344e-06 5.2566569e-07 -1991.2107 0 1737300 -1991.2107 -1991.2107 2.5598474e-08 6.2916805e-08 2.3442343e-08 -9.5637255e-09 -1991.2107 0 1737339 -1991.2107 -1991.2107 -2.5943283e-08 -1.3993501e-07 9.5191265e-08 -3.3086106e-08 -1991.2107 0 Loop time of 3.88732 on 1 procs for 1067 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 = -1991.16068092 -1991.21071034 -1991.21071034 Force two-norm initial, final = 13.3831 1.27461e-10 Force max component initial, final = 12.7354 1.01018e-10 Final line search alpha, max atom move = 1 1.01018e-10 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9173 | 2.9173 | 2.9173 | 0.0 | 75.05 Neigh | 0.44707 | 0.44707 | 0.44707 | 0.0 | 11.50 Comm | 0.11462 | 0.11462 | 0.11462 | 0.0 | 2.95 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.01 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.03 Other | | 0.4069 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 212 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737339 -1990.647 -1990.647 4101.1199 -1386.9866 192.01602 13498.33 -1990.647 0 1737400 -1990.6765 -1990.6765 82.56968 -27.533196 175.28872 99.953518 -1990.6765 0 1737500 -1990.6771 -1990.6771 13.800055 11.963545 12.636912 16.799709 -1990.6771 0 1737600 -1990.6771 -1990.6771 2.0679467 0.86786098 0.861453 4.474526 -1990.6771 0 1737700 -1990.6771 -1990.6771 0.40899608 -3.3090065 2.7361452 1.7998495 -1990.6771 0 1737800 -1990.6771 -1990.6771 -0.31745851 -0.24814503 0.17049614 -0.87472664 -1990.6771 0 1737900 -1990.6771 -1990.6771 -0.033667126 -0.14950549 0.0080865921 0.040417523 -1990.6771 0 1738000 -1990.6771 -1990.6771 -0.0089414437 -0.0025696503 -0.01671302 -0.0075416605 -1990.6771 0 1738100 -1990.6771 -1990.6771 -0.00024431948 -0.00010626706 -0.00038230662 -0.00024438474 -1990.6771 0 1738183 -1990.6771 -1990.6771 -6.8374323e-08 5.0765857e-08 -3.815894e-07 1.2570058e-07 -1990.6771 0 Loop time of 2.96063 on 1 procs for 844 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 = -1990.64704949 -1990.67711647 -1990.67711647 Force two-norm initial, final = 10.2612 4.0384e-10 Force max component initial, final = 9.74403 2.7552e-10 Final line search alpha, max atom move = 1 2.7552e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3114 | 2.3114 | 2.3114 | 0.0 | 78.07 Neigh | 0.21472 | 0.21472 | 0.21472 | 0.0 | 7.25 Comm | 0.14265 | 0.14265 | 0.14265 | 0.0 | 4.82 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.03 Other | | 0.2907 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 118 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738183 -1990.2779 -1990.2779 3063.2923 -823.70767 206.95401 9806.6307 -1990.2779 0 1738200 -1990.2915 -1990.2915 -14.345873 -619.39163 -774.91448 1351.2685 -1990.2915 0 1738300 -1990.2938 -1990.2938 -128.84872 -134.41802 -144.93677 -107.19138 -1990.2938 0 1738400 -1990.2938 -1990.2938 5.9836388 3.6672477 6.49229 7.7913788 -1990.2938 0 1738500 -1990.2938 -1990.2938 -0.003586532 1.4067945 -2.1209741 0.70342002 -1990.2938 0 1738600 -1990.2938 -1990.2938 -1.6804014 -1.2386541 -1.1838273 -2.6187227 -1990.2938 0 1738700 -1990.2938 -1990.2938 -0.80981335 -0.34782765 -0.94935808 -1.1322543 -1990.2938 0 1738800 -1990.2938 -1990.2938 -0.28487646 -0.22649107 -0.29867166 -0.32946666 -1990.2938 0 1738900 -1990.2938 -1990.2938 -0.0078226059 -0.0104178 -0.0057166593 -0.0073333579 -1990.2938 0 1739000 -1990.2938 -1990.2938 -0.00076759618 -0.00083094343 -0.00067339436 -0.00079845077 -1990.2938 0 1739100 -1990.2938 -1990.2938 -1.1046237e-07 -1.7130792e-07 -2.8672738e-07 1.2664819e-07 -1990.2938 0 1739134 -1990.2938 -1990.2938 -6.8142881e-07 6.8120241e-08 -6.4282659e-07 -1.4695801e-06 -1990.2938 0 Loop time of 3.25533 on 1 procs for 951 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 = -1990.27793547 -1990.29382059 -1990.29382059 Force two-norm initial, final = 7.43535 1.16434e-09 Force max component initial, final = 7.0809 1.06112e-09 Final line search alpha, max atom move = 1 1.06112e-09 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5214 | 2.5214 | 2.5214 | 0.0 | 77.45 Neigh | 0.25194 | 0.25194 | 0.25194 | 0.0 | 7.74 Comm | 0.13425 | 0.13425 | 0.13425 | 0.0 | 4.12 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.03 Other | | 0.3465 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739134 -1990.0486 -1990.0486 1877.9004 -611.54571 176.01099 6069.236 -1990.0486 0 1739200 -1990.0546 -1990.0546 175.07587 59.107144 174.48192 291.63855 -1990.0546 0 1739300 -1990.0547 -1990.0547 -4.0284133 -5.0127972 -4.6289762 -2.4434665 -1990.0547 0 1739400 -1990.0547 -1990.0547 5.6048579 7.4797737 4.7731051 4.5616948 -1990.0547 0 1739500 -1990.0547 -1990.0547 -0.26549986 0.068169824 -0.16647304 -0.69819637 -1990.0547 0 1739600 -1990.0547 -1990.0547 -0.023175413 -0.005840845 -0.057636271 -0.0060491225 -1990.0547 0 1739700 -1990.0547 -1990.0547 -0.0017413854 -0.0027903538 -0.002640408 0.00020660547 -1990.0547 0 Loop time of 2.02257 on 1 procs for 566 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 = -1990.04856147 -1990.05474336 -1990.05474336 Force two-norm initial, final = 4.60795 3.96861e-06 Force max component initial, final = 4.38314 2.01543e-06 Final line search alpha, max atom move = 1 2.01543e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5733 | 1.5733 | 1.5733 | 0.0 | 77.78 Neigh | 0.19597 | 0.19597 | 0.19597 | 0.0 | 9.69 Comm | 0.068458 | 0.068458 | 0.068458 | 0.0 | 3.38 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.03 Other | | 0.1841 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62485 ave 62485 max 62485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62485 Ave neighs/atom = 538.664 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 : 1739700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739700 -1989.9562 -1989.9562 736.3515 -192.2326 14.068167 2387.2189 -1989.9562 0 1739800 -1989.9572 -1989.9572 -41.443687 -40.346014 -99.398943 15.413895 -1989.9572 0 1739900 -1989.9572 -1989.9572 -1.1470686 -0.86856723 -1.2134895 -1.359149 -1989.9572 0 1740000 -1989.9572 -1989.9572 1.258519 2.448868 0.49106638 0.83562253 -1989.9572 0 1740100 -1989.9572 -1989.9572 -0.0065175541 -0.079646814 0.045649425 0.014444727 -1989.9572 0 1740200 -1989.9572 -1989.9572 -0.0061722337 -0.0030383902 0.00044548625 -0.015923797 -1989.9572 0 1740300 -1989.9572 -1989.9572 -4.5047805e-05 1.7219542e-05 0.0001666601 -0.00031902306 -1989.9572 0 1740400 -1989.9572 -1989.9572 9.3868594e-05 0.000203127 0.00020617966 -0.00012770088 -1989.9572 0 1740500 -1989.9572 -1989.9572 -1.2538796e-07 -1.587738e-07 -1.4385514e-07 -7.353495e-08 -1989.9572 0 1740513 -1989.9572 -1989.9572 9.4384863e-08 3.3516184e-07 1.5923273e-07 -2.1123999e-07 -1989.9572 0 Loop time of 2.73282 on 1 procs for 813 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 = -1989.95620926 -1989.95722628 -1989.95722628 Force two-norm initial, final = 1.81288 3.33351e-10 Force max component initial, final = 1.72423 2.42092e-10 Final line search alpha, max atom move = 1 2.42092e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1977 | 2.1977 | 2.1977 | 0.0 | 80.42 Neigh | 0.18884 | 0.18884 | 0.18884 | 0.0 | 6.91 Comm | 0.076464 | 0.076464 | 0.076464 | 0.0 | 2.80 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.03 Other | | 0.2686 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62445 ave 62445 max 62445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62445 Ave neighs/atom = 538.319 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 : 1740513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740513 -1990.0003 -1990.0003 -214.12942 270.18214 36.036627 -948.60703 -1990.0003 0 1740600 -1990.0005 -1990.0005 2.2487248 -9.4004759 -24.532742 40.679392 -1990.0005 0 1740700 -1990.0005 -1990.0005 0.12484082 -0.86346082 0.069807745 1.1681755 -1990.0005 0 1740800 -1990.0005 -1990.0005 -0.046864959 0.062869921 0.18761435 -0.39107915 -1990.0005 0 1740900 -1990.0005 -1990.0005 -0.0072267172 -0.025402738 -0.039852376 0.043574962 -1990.0005 0 1740909 -1990.0005 -1990.0005 0.016492138 0.01378403 0.048047225 -0.012354841 -1990.0005 0 Loop time of 1.36703 on 1 procs for 396 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 = -1990.00028308 -1990.00045792 -1990.00045792 Force two-norm initial, final = 0.747766 3.73233e-05 Force max component initial, final = 0.685191 3.47046e-05 Final line search alpha, max atom move = 1 3.47046e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0915 | 1.0915 | 1.0915 | 0.0 | 79.85 Neigh | 0.10988 | 0.10988 | 0.10988 | 0.0 | 8.04 Comm | 0.038508 | 0.038508 | 0.038508 | 0.0 | 2.82 Output | 0.016223 | 0.016223 | 0.016223 | 0.0 | 1.19 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.03 Other | | 0.1104 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62453 ave 62453 max 62453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62453 Ave neighs/atom = 538.388 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740909 -1990.1801 -1990.1801 -1404.4897 347.85623 -93.670943 -4467.6543 -1990.1801 0 1741000 -1990.1837 -1990.1837 10.129099 -0.56581982 25.908348 5.0447682 -1990.1837 0 1741100 -1990.1837 -1990.1837 -3.6163652 4.9111817 8.7135617 -24.473839 -1990.1837 0 1741200 -1990.1837 -1990.1837 1.1885241 2.7919406 0.010226546 0.76340516 -1990.1837 0 1741300 -1990.1837 -1990.1837 0.0072531192 -0.0046160111 0.079163452 -0.052788083 -1990.1837 0 1741367 -1990.1837 -1990.1837 0.0012520505 -0.040900179 0.032036507 0.012619824 -1990.1837 0 Loop time of 1.75272 on 1 procs for 458 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 = -1990.18014764 -1990.18367877 -1990.18367877 Force two-norm initial, final = 3.38439 4.68708e-05 Force max component initial, final = 3.22699 2.95394e-05 Final line search alpha, max atom move = 1 2.95394e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2046 | 1.2046 | 1.2046 | 0.0 | 68.73 Neigh | 0.26119 | 0.26119 | 0.26119 | 0.0 | 14.90 Comm | 0.063449 | 0.063449 | 0.063449 | 0.0 | 3.62 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.03 Other | | 0.2229 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741367 -1990.4984 -1990.4984 -2377.2766 798.42486 -161.08223 -7769.1725 -1990.4984 0 1741400 -1990.5087 -1990.5087 134.06856 73.507988 200.93 127.76771 -1990.5087 0 1741500 -1990.5094 -1990.5094 67.514216 190.64502 -110.59185 122.48948 -1990.5094 0 1741600 -1990.5094 -1990.5094 4.7297791 6.7130189 11.014409 -3.5380904 -1990.5094 0 1741700 -1990.5094 -1990.5094 -0.18433068 0.46125435 -0.34011751 -0.67412887 -1990.5094 0 1741800 -1990.5094 -1990.5094 0.00033000742 0.061140078 -0.065250609 0.0051005539 -1990.5094 0 1741900 -1990.5094 -1990.5094 0.00015629679 -0.00015693031 -0.00028147551 0.00090729618 -1990.5094 0 1742000 -1990.5094 -1990.5094 2.2342816e-06 1.1984218e-05 -4.8912214e-06 -3.9015178e-07 -1990.5094 0 1742094 -1990.5094 -1990.5094 1.5940377e-07 7.8152661e-07 2.2814456e-08 -3.2612975e-07 -1990.5094 0 Loop time of 2.70997 on 1 procs for 727 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 = -1990.49844639 -1990.50938605 -1990.50938605 Force two-norm initial, final = 5.89976 1.49334e-09 Force max component initial, final = 5.61116 5.64346e-10 Final line search alpha, max atom move = 1 5.64346e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0418 | 2.0418 | 2.0418 | 0.0 | 75.34 Neigh | 0.28644 | 0.28644 | 0.28644 | 0.0 | 10.57 Comm | 0.09281 | 0.09281 | 0.09281 | 0.0 | 3.42 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.03 Other | | 0.2879 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62453 ave 62453 max 62453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62453 Ave neighs/atom = 538.388 Neighbor list builds = 138 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 : 1742094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742094 -1990.96 -1990.96 -3477.8567 875.66219 -228.15082 -11081.081 -1990.96 0 1742100 -1990.975 -1990.975 -3033.3875 -2495.4334 -4580.951 -2023.778 -1990.975 0 1742200 -1990.9824 -1990.9824 -24.286033 17.423564 -29.073142 -61.208521 -1990.9824 0 1742300 -1990.9826 -1990.9826 -29.11564 76.53736 -25.589999 -138.29428 -1990.9826 0 1742400 -1990.9826 -1990.9826 -9.8080352 -17.339963 2.075221 -14.159364 -1990.9826 0 1742500 -1990.9826 -1990.9826 -0.069108233 1.0245121 -1.5703442 0.33850741 -1990.9826 0 1742600 -1990.9826 -1990.9826 -0.35895619 0.19539917 -0.28120179 -0.99106595 -1990.9826 0 1742700 -1990.9826 -1990.9826 1.0300667e-05 0.0011435734 -0.00062424099 -0.00048843039 -1990.9826 0 1742800 -1990.9826 -1990.9826 1.3427314e-05 1.6716839e-05 1.5422546e-05 8.1425584e-06 -1990.9826 0 1742877 -1990.9826 -1990.9826 3.4281304e-07 2.0386852e-10 8.7108022e-07 1.5715502e-07 -1990.9826 0 Loop time of 2.96209 on 1 procs for 783 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 = -1990.95998566 -1990.98261477 -1990.98261477 Force two-norm initial, final = 8.39773 6.58079e-10 Force max component initial, final = 8.00185 6.2889e-10 Final line search alpha, max atom move = 1 6.2889e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1235 | 2.1235 | 2.1235 | 0.0 | 71.69 Neigh | 0.43182 | 0.43182 | 0.43182 | 0.0 | 14.58 Comm | 0.11802 | 0.11802 | 0.11802 | 0.0 | 3.98 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.03 Other | | 0.2876 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62477 ave 62477 max 62477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62477 Ave neighs/atom = 538.595 Neighbor list builds = 200 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742877 -1991.5703 -1991.5703 -4529.4627 1081.3781 -346.76475 -14323.001 -1991.5703 0 1742900 -1991.6047 -1991.6047 713.37486 -200.7891 876.67421 1464.2395 -1991.6047 0 1743000 -1991.6087 -1991.6087 -105.80001 32.591384 -258.1459 -91.845502 -1991.6087 0 1743100 -1991.6088 -1991.6088 51.767316 -79.434908 74.153918 160.58294 -1991.6088 0 1743200 -1991.6088 -1991.6088 1.1167214 1.7135828 2.1781869 -0.54160545 -1991.6088 0 1743300 -1991.6088 -1991.6088 -0.18231389 -0.093189042 -0.095908295 -0.35784435 -1991.6088 0 1743400 -1991.6088 -1991.6088 -0.0030288608 -0.0028609052 -0.0015529101 -0.0046727672 -1991.6088 0 1743500 -1991.6088 -1991.6088 -4.0410958e-05 0.00014111083 -9.9202159e-05 -0.00016314154 -1991.6088 0 1743600 -1991.6088 -1991.6088 -7.2213924e-06 1.7401307e-06 -4.6273867e-06 -1.8776921e-05 -1991.6088 0 1743700 -1991.6088 -1991.6088 2.8620208e-07 8.969606e-08 4.7122753e-07 2.9768266e-07 -1991.6088 0 1743707 -1991.6088 -1991.6088 -5.7308241e-08 1.5771545e-07 -2.2153809e-08 -3.0748637e-07 -1991.6088 0 Loop time of 2.00957 on 1 procs for 830 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.57029899 -1991.60883843 -1991.60883843 Force two-norm initial, final = 10.8541 2.62065e-10 Force max component initial, final = 10.3405 2.21988e-10 Final line search alpha, max atom move = 1 2.21988e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5062 | 1.5062 | 1.5062 | 0.0 | 74.95 Neigh | 0.27224 | 0.27224 | 0.27224 | 0.0 | 13.55 Comm | 0.068018 | 0.068018 | 0.068018 | 0.0 | 3.38 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.04 Other | | 0.162 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 176 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743707 -1992.3371 -1992.3371 -5378.4648 1305.5443 -142.66562 -17298.273 -1992.3371 0 1743800 -1992.3947 -1992.3947 13.548202 -230.89171 402.76668 -131.23036 -1992.3947 0 1743900 -1992.3952 -1992.3952 7.8211958 9.9967851 40.490493 -27.023691 -1992.3952 0 1744000 -1992.3952 -1992.3952 -1.4169738 -4.0702879 -2.1715489 1.9909155 -1992.3952 0 1744100 -1992.3952 -1992.3952 7.7943497 -0.080102686 16.741286 6.7218655 -1992.3952 0 1744200 -1992.3952 -1992.3952 -0.87442117 -0.80097615 -0.20011333 -1.622174 -1992.3952 0 1744300 -1992.3952 -1992.3952 -0.18348382 -0.037115521 -0.24283427 -0.27050166 -1992.3952 0 1744400 -1992.3952 -1992.3952 -0.0097843838 -0.043502801 -0.098152251 0.1123019 -1992.3952 0 1744500 -1992.3952 -1992.3952 -1.1087404e-05 0.00047015047 -0.00011568021 -0.00038773248 -1992.3952 0 1744600 -1992.3952 -1992.3952 -3.7173934e-08 -4.5188042e-07 2.2371357e-07 1.1664505e-07 -1992.3952 0 1744700 -1992.3952 -1992.3952 -4.0942749e-08 -3.5204216e-08 -4.4643416e-08 -4.2980615e-08 -1992.3952 0 1744703 -1992.3952 -1992.3952 -2.5220493e-07 -3.3545123e-07 -1.886275e-07 -2.3253606e-07 -1992.3952 0 Loop time of 2.46631 on 1 procs for 996 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 = -1992.33709927 -1992.39523547 -1992.39523547 Force two-norm initial, final = 13.1193 3.2693e-10 Force max component initial, final = 12.4847 2.42006e-10 Final line search alpha, max atom move = 1 2.42006e-10 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8522 | 1.8522 | 1.8522 | 0.0 | 75.10 Neigh | 0.28626 | 0.28626 | 0.28626 | 0.0 | 11.61 Comm | 0.12035 | 0.12035 | 0.12035 | 0.0 | 4.88 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.05 Other | | 0.2061 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 Neighbor list builds = 150 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744703 -1993.2658 -1993.2658 -6481.2187 1202.7095 -234.50163 -20411.864 -1993.2658 0 1744800 -1993.3469 -1993.3469 -165.30439 -97.071203 80.240261 -479.08222 -1993.3469 0 1744900 -1993.3478 -1993.3478 -7.4353434 69.030178 -24.242251 -67.093958 -1993.3478 0 1745000 -1993.3479 -1993.3479 7.6428187 5.596835 2.7621972 14.569424 -1993.3479 0 1745100 -1993.3479 -1993.3479 1.6202116 5.0081522 -12.197588 12.050071 -1993.3479 0 1745200 -1993.3479 -1993.3479 0.43072426 0.4708311 0.49124863 0.33009304 -1993.3479 0 1745300 -1993.3479 -1993.3479 0.062941831 -0.036966065 0.038342051 0.18744951 -1993.3479 0 1745400 -1993.3479 -1993.3479 -0.005938742 -0.019043055 -0.0034522431 0.0046790718 -1993.3479 0 1745500 -1993.3479 -1993.3479 -0.0006196281 -0.00010376403 -0.00067364614 -0.0010814741 -1993.3479 0 1745519 -1993.3479 -1993.3479 -9.5611259e-05 0.00041240148 0.00012030802 -0.00081954328 -1993.3479 0 Loop time of 2.11927 on 1 procs for 816 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 = -1993.26575852 -1993.34786764 -1993.34786764 Force two-norm initial, final = 15.4652 6.6906e-07 Force max component initial, final = 14.7264 5.91276e-07 Final line search alpha, max atom move = 1 5.91276e-07 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4521 | 1.4521 | 1.4521 | 0.0 | 68.52 Neigh | 0.34555 | 0.34555 | 0.34555 | 0.0 | 16.31 Comm | 0.094134 | 0.094134 | 0.094134 | 0.0 | 4.44 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.04 Other | | 0.2264 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 252 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745519 -1994.3589 -1994.3589 -7542.284 1014.1466 -382.525 -23258.473 -1994.3589 0 1745600 -1994.4661 -1994.4661 -598.84171 -1078.9133 -770.0054 52.393585 -1994.4661 0 1745700 -1994.4677 -1994.4677 -20.969403 -9.0122932 -18.627978 -35.267939 -1994.4677 0 1745800 -1994.4678 -1994.4678 -9.6484901 -14.798735 -6.8680818 -7.2786533 -1994.4678 0 1745900 -1994.4678 -1994.4678 1.385313 1.7030969 1.0714221 1.38142 -1994.4678 0 1746000 -1994.4678 -1994.4678 -0.10192198 0.95383289 0.44809952 -1.7076984 -1994.4678 0 1746100 -1994.4678 -1994.4678 0.2145684 0.21038958 -0.13178515 0.56510076 -1994.4678 0 1746200 -1994.4678 -1994.4678 -0.1339308 -0.15735624 0.096630535 -0.3410667 -1994.4678 0 1746300 -1994.4678 -1994.4678 0.0037541013 -0.022619077 0.029005105 0.0048762757 -1994.4678 0 1746315 -1994.4678 -1994.4678 -0.00015680645 -0.0019892212 0.0014611278 5.7674056e-05 -1994.4678 0 Loop time of 1.90441 on 1 procs for 796 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 = -1994.35889842 -1994.46775744 -1994.46775744 Force two-norm initial, final = 17.6171 4.87112e-06 Force max component initial, final = 16.7729 1.43373e-06 Final line search alpha, max atom move = 1 1.43373e-06 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4175 | 1.4175 | 1.4175 | 0.0 | 74.43 Neigh | 0.24094 | 0.24094 | 0.24094 | 0.0 | 12.65 Comm | 0.077734 | 0.077734 | 0.077734 | 0.0 | 4.08 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.05 Other | | 0.1671 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62573 ave 62573 max 62573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62573 Ave neighs/atom = 539.422 Neighbor list builds = 186 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746315 -1995.6117 -1995.6117 -8534.1838 713.13146 -366.03182 -25949.651 -1995.6117 0 1746400 -1995.7444 -1995.7444 586.59645 -243.57862 941.33457 1062.0334 -1995.7444 0 1746500 -1995.7482 -1995.7482 66.262049 49.034656 -56.558114 206.3096 -1995.7482 0 1746600 -1995.7483 -1995.7483 5.1442965 5.0708247 5.2774571 5.0846077 -1995.7483 0 1746700 -1995.7483 -1995.7483 1.6429987 2.6689114 -4.5581131 6.8181979 -1995.7483 0 1746800 -1995.7483 -1995.7483 -0.0084488163 0.063711093 -0.011718595 -0.077338947 -1995.7483 0 1746900 -1995.7483 -1995.7483 0.0015870808 -0.00344142 0.04661673 -0.038414067 -1995.7483 0 1747000 -1995.7483 -1995.7483 0.0078867442 0.013785888 0.01155501 -0.0016806648 -1995.7483 0 1747031 -1995.7483 -1995.7483 -0.0078547526 -0.0085133174 -0.0082511085 -0.006799832 -1995.7483 0 Loop time of 1.6183 on 1 procs for 716 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 = -1995.61167945 -1995.74826481 -1995.74826481 Force two-norm initial, final = 19.6384 1.01596e-05 Force max component initial, final = 18.7044 6.13244e-06 Final line search alpha, max atom move = 1 6.13244e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0246 | 1.0246 | 1.0246 | 0.0 | 63.31 Neigh | 0.35216 | 0.35216 | 0.35216 | 0.0 | 21.76 Comm | 0.072271 | 0.072271 | 0.072271 | 0.0 | 4.47 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.05 Other | | 0.1683 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 196 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 : 1747031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747031 -1997.0035 -1997.0035 -9069.7548 321.53335 -102.78524 -27428.013 -1997.0035 0 1747100 -1997.1554 -1997.1554 -598.24944 -496.1856 68.554704 -1367.1174 -1997.1554 0 1747200 -1997.1612 -1997.1612 6.2433877 71.262607 130.01965 -182.55209 -1997.1612 0 1747300 -1997.1613 -1997.1613 -0.91147083 8.3155082 -7.9200245 -3.1298961 -1997.1613 0 1747400 -1997.1613 -1997.1613 -5.513523 -8.102846 -6.6981544 -1.7395686 -1997.1613 0 1747500 -1997.1613 -1997.1613 -0.40658761 -1.7022888 1.626348 -1.143822 -1997.1613 0 1747562 -1997.1613 -1997.1613 -0.1446747 -0.20414801 0.21689146 -0.44676757 -1997.1613 0 Loop time of 1.26159 on 1 procs for 531 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 = -1997.00349308 -1997.16127664 -1997.16127664 Force two-norm initial, final = 20.782 0.000461561 Force max component initial, final = 19.7592 0.000321868 Final line search alpha, max atom move = 1 0.000321868 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82557 | 0.82557 | 0.82557 | 0.0 | 65.44 Neigh | 0.24686 | 0.24686 | 0.24686 | 0.0 | 19.57 Comm | 0.057703 | 0.057703 | 0.057703 | 0.0 | 4.57 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.04 Other | | 0.1308 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 184 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747562 -1998.4775 -1998.4775 -9367.162 -494.83276 243.78645 -27850.44 -1998.4775 0 1747600 -1998.6346 -1998.6346 -1555.3401 -3234.6462 -811.24348 -620.13071 -1998.6346 0 1747700 -1998.6442 -1998.6442 -261.34086 -685.58053 15.271603 -113.71365 -1998.6442 0 1747800 -1998.6443 -1998.6443 -63.940566 -21.340413 -76.038638 -94.442646 -1998.6443 0 1747900 -1998.6444 -1998.6444 -17.255101 6.8157258 -75.334652 16.753623 -1998.6444 0 1748000 -1998.6444 -1998.6444 0.42490672 1.5981341 0.18364117 -0.50705513 -1998.6444 0 1748100 -1998.6444 -1998.6444 0.01331985 0.017290424 -0.014565933 0.037235059 -1998.6444 0 1748200 -1998.6444 -1998.6444 0.0021074597 -0.0016682819 0.0081428706 -0.00015220946 -1998.6444 0 1748300 -1998.6444 -1998.6444 1.0212859e-05 9.2943618e-06 9.4414099e-06 1.1902805e-05 -1998.6444 0 1748400 -1998.6444 -1998.6444 -4.142365e-09 -1.2306335e-07 1.6893927e-08 9.3742327e-08 -1998.6444 0 1748402 -1998.6444 -1998.6444 -1.1662207e-06 -1.0772855e-06 -6.206669e-07 -1.8007098e-06 -1998.6444 0 Loop time of 1.66707 on 1 procs for 840 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 = -1998.4775274 -1998.64436224 -1998.64436224 Force two-norm initial, final = 21.1314 1.57716e-09 Force max component initial, final = 20.0521 1.29659e-09 Final line search alpha, max atom move = 1 1.29659e-09 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1698 | 1.1698 | 1.1698 | 0.0 | 70.17 Neigh | 0.26547 | 0.26547 | 0.26547 | 0.0 | 15.92 Comm | 0.077737 | 0.077737 | 0.077737 | 0.0 | 4.66 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.05 Other | | 0.153 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 239 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748402 -1999.9344 -1999.9344 -9163.208 -1591.8994 703.32053 -26601.045 -1999.9344 0 1748500 -2000.0877 -2000.0877 -62.753014 101.51536 -198.32605 -91.448357 -2000.0877 0 1748600 -2000.0881 -2000.0881 -12.639714 -39.502326 11.688553 -10.10537 -2000.0881 0 1748700 -2000.0881 -2000.0881 -7.6889413 2.1836511 11.7376 -36.988075 -2000.0881 0 1748800 -2000.0881 -2000.0881 5.6991926 4.5502028 6.2070787 6.3402964 -2000.0881 0 1748900 -2000.0882 -2000.0882 -1.4233498 -8.4858 8.1890498 -3.9732992 -2000.0882 0 1749000 -2000.0882 -2000.0882 0.28092847 0.35182105 0.45372423 0.037240113 -2000.0882 0 1749100 -2000.0882 -2000.0882 -0.006319647 -0.00017851667 -0.011619446 -0.0071609779 -2000.0882 0 1749200 -2000.0882 -2000.0882 6.370123e-07 1.4473314e-07 -2.7600947e-07 2.0423132e-06 -2000.0882 0 1749248 -2000.0882 -2000.0882 -1.6051964e-07 -1.581968e-07 -1.1657571e-07 -2.0678642e-07 -2000.0882 0 Loop time of 2.40143 on 1 procs for 846 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 = -1999.93441627 -2000.08815034 -2000.08815034 Force two-norm initial, final = 20.2339 3.40294e-10 Force max component initial, final = 19.1418 1.48814e-10 Final line search alpha, max atom move = 1 1.48814e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8247 | 1.8247 | 1.8247 | 0.0 | 75.98 Neigh | 0.26248 | 0.26248 | 0.26248 | 0.0 | 10.93 Comm | 0.092912 | 0.092912 | 0.092912 | 0.0 | 3.87 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.04 Other | | 0.2203 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 222 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749248 -2001.2195 -2001.2195 -8010.9152 -2820.1702 1578.3532 -22790.929 -2001.2195 0 1749300 -2001.3248 -2001.3248 160.61559 -14.253656 567.89788 -71.797459 -2001.3248 0 1749400 -2001.3312 -2001.3312 -23.070631 -15.833429 -18.09021 -35.288253 -2001.3312 0 1749500 -2001.3313 -2001.3313 -79.718565 -186.51454 101.56559 -154.20674 -2001.3313 0 1749600 -2001.3313 -2001.3313 -0.32104078 -10.003092 18.843211 -9.8032415 -2001.3313 0 1749700 -2001.3313 -2001.3313 1.3629307 1.8312361 0.49058674 1.7669692 -2001.3313 0 1749800 -2001.3313 -2001.3313 -0.19794749 -0.29862326 0.42509052 -0.72030973 -2001.3313 0 1749900 -2001.3313 -2001.3313 0.29747691 0.16748646 0.41869239 0.30625187 -2001.3313 0 1750000 -2001.3313 -2001.3313 3.9175738e-05 3.4357814e-05 3.4605988e-05 4.8563412e-05 -2001.3313 0 1750100 -2001.3313 -2001.3313 -2.9682471e-07 -2.2529654e-07 -1.2183057e-06 5.5312811e-07 -2001.3313 0 1750135 -2001.3313 -2001.3313 8.6442709e-08 1.707728e-07 2.0046781e-07 -1.1191249e-07 -2001.3313 0 Loop time of 2.41145 on 1 procs for 887 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 = -2001.21948716 -2001.3313329 -2001.3313329 Force two-norm initial, final = 17.4659 2.51078e-10 Force max component initial, final = 16.3914 1.44111e-10 Final line search alpha, max atom move = 1 1.44111e-10 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7245 | 1.7245 | 1.7245 | 0.0 | 71.51 Neigh | 0.39091 | 0.39091 | 0.39091 | 0.0 | 16.21 Comm | 0.088076 | 0.088076 | 0.088076 | 0.0 | 3.65 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0098107 | 0.0098107 | 0.0098107 | 0.0 | 0.41 Other | | 0.198 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 224 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750135 -2002.1338 -2002.1338 -5583.6148 -3939.2233 2773.0566 -15584.678 -2002.1338 0 1750200 -2002.1846 -2002.1846 -23.225646 -13.528397 -4.2342962 -51.914246 -2002.1846 0 1750300 -2002.1861 -2002.1861 3.2979606 -0.24072737 -3.4287083 13.563318 -2002.1861 0 1750400 -2002.1861 -2002.1861 3.037636 3.3403347 2.4715463 3.3010271 -2002.1861 0 1750500 -2002.1861 -2002.1861 -4.3100393 0.7751175 -6.6744525 -7.0307828 -2002.1861 0 1750600 -2002.1861 -2002.1861 -0.77501752 -0.90436074 -0.14138107 -1.2793107 -2002.1861 0 1750700 -2002.1861 -2002.1861 -0.33088233 -0.3532013 -0.64176284 0.0023171609 -2002.1861 0 1750800 -2002.1861 -2002.1861 -0.30142469 -0.79378172 -0.017598178 -0.092894167 -2002.1861 0 1750900 -2002.1861 -2002.1861 0.61384056 0.83356311 0.42590593 0.58205264 -2002.1861 0 1751000 -2002.1861 -2002.1861 -0.031408858 -0.02820567 0.046333821 -0.11235472 -2002.1861 0 1751100 -2002.1861 -2002.1861 -0.0022387128 -0.0044105324 0.0077482349 -0.010053841 -2002.1861 0 1751199 -2002.1861 -2002.1861 0.0010568654 0.042140119 -0.016071493 -0.02289803 -2002.1861 0 Loop time of 2.76618 on 1 procs for 1064 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 = -2002.13379294 -2002.18614056 -2002.18614056 Force two-norm initial, final = 12.356 3.69847e-05 Force max component initial, final = 11.2038 3.02865e-05 Final line search alpha, max atom move = 1 3.02865e-05 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0626 | 2.0626 | 2.0626 | 0.0 | 74.57 Neigh | 0.34393 | 0.34393 | 0.34393 | 0.0 | 12.43 Comm | 0.13394 | 0.13394 | 0.13394 | 0.0 | 4.84 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.04 Other | | 0.2243 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 152 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751199 -2002.5156 -2002.5156 -2398.7121 -5048.3288 4130.9332 -6278.7408 -2002.5156 0 1751200 -2002.5164 -2002.5164 1808.714 760.46071 3059.5734 1606.1079 -2002.5164 0 1751300 -2002.524 -2002.524 -82.332308 -86.188023 -35.10525 -125.70365 -2002.524 0 1751400 -2002.5241 -2002.5241 -2.5681368 -7.0400229 -1.5604259 0.89603845 -2002.5241 0 1751500 -2002.5241 -2002.5241 -1.7388128 -6.2237038 10.140402 -9.133137 -2002.5241 0 1751600 -2002.5241 -2002.5241 -0.12127166 0.63417118 -0.022492191 -0.97549396 -2002.5241 0 1751700 -2002.5241 -2002.5241 -0.00016015066 0.0014166175 -0.0014130259 -0.00048404355 -2002.5241 0 1751800 -2002.5241 -2002.5241 -4.1768082e-07 6.4382645e-07 -2.1812366e-06 2.8436772e-07 -2002.5241 0 1751859 -2002.5241 -2002.5241 -4.2258366e-07 -7.0310617e-07 -1.2371622e-07 -4.4092859e-07 -2002.5241 0 Loop time of 1.63181 on 1 procs for 660 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 = -2002.51561222 -2002.52410095 -2002.52410095 Force two-norm initial, final = 6.69219 6.19197e-10 Force max component initial, final = 4.51248 5.05325e-10 Final line search alpha, max atom move = 1 5.05325e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2198 | 1.2198 | 1.2198 | 0.0 | 74.75 Neigh | 0.18604 | 0.18604 | 0.18604 | 0.0 | 11.40 Comm | 0.057936 | 0.057936 | 0.057936 | 0.0 | 3.55 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.04 Other | | 0.1673 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 144 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 : 1751859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751859 -2002.3447 -2002.3447 1012.3819 -5523.6839 5179.9127 3380.917 -2002.3447 0 1751900 -2002.3479 -2002.3479 30.025836 -111.17236 111.16161 90.088253 -2002.3479 0 1752000 -2002.348 -2002.348 54.74686 49.79436 75.311922 39.134297 -2002.348 0 1752100 -2002.348 -2002.348 -3.9134988 -6.2519041 -2.4543544 -3.0342379 -2002.348 0 1752200 -2002.348 -2002.348 0.48132261 -0.23402381 0.77591758 0.90207406 -2002.348 0 1752300 -2002.348 -2002.348 0.48581028 0.49154555 0.42453248 0.54135281 -2002.348 0 1752400 -2002.348 -2002.348 -0.00025072632 -0.00030149048 8.1664184e-05 -0.00053235266 -2002.348 0 1752500 -2002.348 -2002.348 -6.5896868e-06 -4.5323342e-06 -2.741651e-06 -1.2495075e-05 -2002.348 0 1752600 -2002.348 -2002.348 -2.3494011e-08 -2.8246123e-08 -5.287699e-08 1.0641081e-08 -2002.348 0 1752617 -2002.348 -2002.348 -4.6193798e-08 5.3145614e-09 -3.4384119e-08 -1.0951184e-07 -2002.348 0 Loop time of 1.92488 on 1 procs for 758 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 = -2002.34474842 -2002.34803762 -2002.34803762 Force two-norm initial, final = 6.02825 9.10721e-11 Force max component initial, final = 3.96937 7.86939e-11 Final line search alpha, max atom move = 1 7.86939e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4627 | 1.4627 | 1.4627 | 0.0 | 75.99 Neigh | 0.18862 | 0.18862 | 0.18862 | 0.0 | 9.80 Comm | 0.059679 | 0.059679 | 0.059679 | 0.0 | 3.10 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.05 Other | | 0.2127 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752617 -2001.7591 -2001.7591 3897.9293 -5263.5798 5696.9856 11260.382 -2001.7591 0 1752700 -2001.7843 -2001.7843 -1062.9337 -740.55026 -760.56603 -1687.6847 -2001.7843 0 1752800 -2001.7846 -2001.7846 -10.863314 -81.083186 14.935936 33.557308 -2001.7846 0 1752900 -2001.7846 -2001.7846 -6.9660682 -7.9115911 -9.5963987 -3.3902149 -2001.7846 0 1753000 -2001.7846 -2001.7846 -0.051750211 3.8483693 -5.068725 1.065105 -2001.7846 0 1753100 -2001.7846 -2001.7846 1.8757993 1.9061163 2.916878 0.80440374 -2001.7846 0 1753200 -2001.7846 -2001.7846 0.00037553915 0.0016931925 -0.0013096007 0.00074302562 -2001.7846 0 1753300 -2001.7846 -2001.7846 8.0266002e-05 0.00011445201 0.00024354113 -0.00011719513 -2001.7846 0 1753366 -2001.7846 -2001.7846 -1.1059669e-06 -8.7918984e-06 -8.8569928e-06 1.4330991e-05 -2001.7846 0 Loop time of 1.44184 on 1 procs for 749 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 = -2001.75907685 -2001.78458144 -2001.78458144 Force two-norm initial, final = 10.2423 1.40784e-08 Force max component initial, final = 8.09223 1.02983e-08 Final line search alpha, max atom move = 1 1.02983e-08 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0779 | 1.0779 | 1.0779 | 0.0 | 74.76 Neigh | 0.1715 | 0.1715 | 0.1715 | 0.0 | 11.89 Comm | 0.054872 | 0.054872 | 0.054872 | 0.0 | 3.81 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.06 Other | | 0.1365 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 148 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753366 -2002.4603 -2002.4603 -4712.4287 -915.21882 -200.62175 -13021.446 -2002.4603 0 1753400 -2002.4932 -2002.4932 -54.148262 1733.9213 -2086.8857 190.5196 -2002.4932 0 1753500 -2002.4963 -2002.4963 113.69644 134.61111 -36.276113 242.75431 -2002.4963 0 1753600 -2002.4964 -2002.4964 -5.0335036 2.1012687 -13.507052 -3.6947276 -2002.4964 0 1753700 -2002.4964 -2002.4964 2.3868586 3.5641889 1.5071001 2.0892867 -2002.4964 0 1753800 -2002.4964 -2002.4964 -1.3792472 -0.97872593 -1.7801111 -1.3789046 -2002.4964 0 1753900 -2002.4964 -2002.4964 0.29231083 0.4029824 0.47700622 -0.003056134 -2002.4964 0 1754000 -2002.4964 -2002.4964 -0.014074009 0.0012340307 -0.021308758 -0.022147298 -2002.4964 0 1754029 -2002.4964 -2002.4964 0.0069321126 0.0076147329 0.015881253 -0.0026996486 -2002.4964 0 Loop time of 1.5259 on 1 procs for 663 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 = -2002.46032774 -2002.49639291 -2002.49639291 Force two-norm initial, final = 9.93592 1.37937e-05 Force max component initial, final = 9.35948 1.14118e-05 Final line search alpha, max atom move = 1 1.14118e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0473 | 1.0473 | 1.0473 | 0.0 | 68.64 Neigh | 0.23611 | 0.23611 | 0.23611 | 0.0 | 15.47 Comm | 0.073186 | 0.073186 | 0.073186 | 0.0 | 4.80 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.05 Other | | 0.1684 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 192 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754029 -2001.7669 -2001.7669 4925.3604 -5398.6697 6253.8975 13920.854 -2001.7669 0 1754100 -2001.8038 -2001.8038 -1.2933943 726.9204 -710.79539 -20.0052 -2001.8038 0 1754200 -2001.8046 -2001.8046 -8.4139904 -10.725148 14.341359 -28.858181 -2001.8046 0 1754300 -2001.8046 -2001.8046 -5.0172128 0.5039405 -1.514004 -14.041575 -2001.8046 0 1754400 -2001.8046 -2001.8046 0.57290964 7.0443799 -1.0035424 -4.3221086 -2001.8046 0 1754500 -2001.8046 -2001.8046 -1.0456294 -2.1833246 2.6997409 -3.6533044 -2001.8046 0 1754600 -2001.8046 -2001.8046 -0.39823665 -0.88886825 0.002968337 -0.30881003 -2001.8046 0 1754700 -2001.8046 -2001.8046 -0.14204672 -0.20689613 -0.0605537 -0.15869033 -2001.8046 0 1754800 -2001.8046 -2001.8046 -7.8819416e-05 -0.00057906602 0.00090402156 -0.00056141379 -2001.8046 0 1754880 -2001.8046 -2001.8046 2.9478914e-06 9.2746399e-06 -4.9043002e-06 4.4733344e-06 -2001.8046 0 Loop time of 2.70303 on 1 procs for 851 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 = -2001.76686238 -2001.80457274 -2001.80457274 Force two-norm initial, final = 12.1602 8.48548e-09 Force max component initial, final = 10.0036 6.6677e-09 Final line search alpha, max atom move = 1 6.6677e-09 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0423 | 2.0423 | 2.0423 | 0.0 | 75.56 Neigh | 0.30835 | 0.30835 | 0.30835 | 0.0 | 11.41 Comm | 0.07176 | 0.07176 | 0.07176 | 0.0 | 2.65 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.04 Other | | 0.2795 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 170 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754880 -2000.9656 -2000.9656 5898.0575 -4621.5038 5861.8281 16453.848 -2000.9656 0 1754900 -2001.0086 -2001.0086 269.21695 477.37225 1193.7486 -863.46999 -2001.0086 0 1755000 -2001.0149 -2001.0149 36.116678 17.083131 16.912559 74.354345 -2001.0149 0 1755100 -2001.0149 -2001.0149 -0.16257467 1.8155248 -6.7338787 4.4306298 -2001.0149 0 1755200 -2001.0149 -2001.0149 0.947592 1.488336 3.5928183 -2.2383783 -2001.0149 0 1755300 -2001.0149 -2001.0149 0.019217231 0.22162053 -0.17773393 0.013765089 -2001.0149 0 1755400 -2001.0149 -2001.0149 -0.11251256 0.33441816 -0.53321177 -0.13874408 -2001.0149 0 1755500 -2001.0149 -2001.0149 -0.027106714 -0.03852578 -0.010402193 -0.032392168 -2001.0149 0 1755537 -2001.0149 -2001.0149 0.045694618 0.072238127 0.055599122 0.0092466042 -2001.0149 0 Loop time of 2.56082 on 1 procs for 657 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 = -2000.96562251 -2001.01491628 -2001.01491628 Force two-norm initial, final = 13.6134 7.46069e-05 Force max component initial, final = 11.8265 5.1945e-05 Final line search alpha, max atom move = 1 5.1945e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8122 | 1.8122 | 1.8122 | 0.0 | 70.77 Neigh | 0.3815 | 0.3815 | 0.3815 | 0.0 | 14.90 Comm | 0.13199 | 0.13199 | 0.13199 | 0.0 | 5.15 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.03 Other | | 0.2341 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 170 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755537 -2000.2001 -2000.2001 5794.8119 -3848.2725 5052.2363 16180.472 -2000.2001 0 1755600 -2000.2461 -2000.2461 465.20008 596.11981 -1012.2807 1811.7611 -2000.2461 0 1755700 -2000.2469 -2000.2469 -66.912183 -65.564044 -14.327827 -120.84468 -2000.2469 0 1755800 -2000.2469 -2000.2469 36.186844 52.547609 6.7919958 49.220929 -2000.2469 0 1755900 -2000.2469 -2000.2469 -0.62561401 -20.151281 2.7968864 15.477553 -2000.2469 0 1756000 -2000.2469 -2000.2469 0.88011935 0.096908328 2.5772458 -0.033796042 -2000.2469 0 1756100 -2000.2469 -2000.2469 -0.022676834 -0.054424812 -0.063967079 0.050361389 -2000.2469 0 1756200 -2000.2469 -2000.2469 -0.02133911 -0.0511293 0.01021124 -0.023099269 -2000.2469 0 1756251 -2000.2469 -2000.2469 0.0014642269 -0.0075951468 -0.026050618 0.038038445 -2000.2469 0 Loop time of 2.60494 on 1 procs for 714 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 = -2000.20011891 -2000.24692281 -2000.24692281 Force two-norm initial, final = 13.1145 4.83189e-05 Force max component initial, final = 11.6332 2.7347e-05 Final line search alpha, max atom move = 1 2.7347e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9247 | 1.9247 | 1.9247 | 0.0 | 73.88 Neigh | 0.30293 | 0.30293 | 0.30293 | 0.0 | 11.63 Comm | 0.1093 | 0.1093 | 0.1093 | 0.0 | 4.20 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.03 Other | | 0.267 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 148 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756251 -1999.5386 -1999.5386 4989.7151 -3131.406 4071.2437 14029.308 -1999.5386 0 1756300 -1999.5729 -1999.5729 -71.041994 -1306.1654 -122.44107 1215.4804 -1999.5729 0 1756400 -1999.5743 -1999.5743 -12.821283 -20.364996 -16.871681 -1.2271712 -1999.5743 0 1756500 -1999.5743 -1999.5743 -1.6615906 -2.5990105 3.6562982 -6.0420595 -1999.5743 0 1756600 -1999.5743 -1999.5743 0.064822422 0.23244631 0.097928024 -0.13590706 -1999.5743 0 1756700 -1999.5743 -1999.5743 0.76489248 1.4518369 0.96852846 -0.12568793 -1999.5743 0 1756794 -1999.5743 -1999.5743 0.032458339 0.060386998 0.06746664 -0.030478621 -1999.5743 0 Loop time of 2.15216 on 1 procs for 543 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 = -1999.53855593 -1999.57428807 -1999.57428807 Force two-norm initial, final = 11.2891 0.00010807 Force max component initial, final = 10.0893 4.85289e-05 Final line search alpha, max atom move = 1 4.85289e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4989 | 1.4989 | 1.4989 | 0.0 | 69.65 Neigh | 0.41333 | 0.41333 | 0.41333 | 0.0 | 19.21 Comm | 0.072905 | 0.072905 | 0.072905 | 0.0 | 3.39 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.03 Other | | 0.1663 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 180 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756794 -1999.0168 -1999.0168 4121.9823 -2135.1082 3186.6851 11314.37 -1999.0168 0 1756800 -1999.0322 -1999.0322 8.5279273 -1098.1338 2218.1759 -1094.4582 -1999.0322 0 1756900 -1999.0395 -1999.0395 -24.11103 -25.528811 -163.63076 116.82648 -1999.0395 0 1757000 -1999.0397 -1999.0397 26.392994 -2.8563878 42.471714 39.563656 -1999.0397 0 1757100 -1999.0397 -1999.0397 3.7880962 0.67141772 4.2306786 6.4621923 -1999.0397 0 1757200 -1999.0397 -1999.0397 0.13029514 -0.081153673 -0.20787528 0.67991437 -1999.0397 0 1757300 -1999.0397 -1999.0397 0.34624961 0.7059045 0.061951858 0.27089246 -1999.0397 0 1757400 -1999.0397 -1999.0397 0.28359186 0.43246824 0.17247834 0.24582899 -1999.0397 0 1757500 -1999.0397 -1999.0397 -0.26051905 -0.25588177 -0.267373 -0.25830239 -1999.0397 0 1757600 -1999.0397 -1999.0397 0.0012503557 0.0013534053 0.0012344023 0.0011632594 -1999.0397 0 1757700 -1999.0397 -1999.0397 1.2998494e-07 1.9309605e-07 3.1428927e-07 -1.1743049e-07 -1999.0397 0 1757800 -1999.0397 -1999.0397 -8.010561e-07 -4.8885673e-07 -3.0350936e-07 -1.6108022e-06 -1999.0397 0 1757900 -1999.0397 -1999.0397 -6.0947504e-08 -7.9517484e-08 -4.9796168e-08 -5.352886e-08 -1999.0397 0 1757902 -1999.0397 -1999.0397 4.1726891e-08 3.8074988e-08 6.8865337e-09 8.0219152e-08 -1999.0397 0 Loop time of 3.40807 on 1 procs for 1108 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 = -1999.01675042 -1999.03969683 -1999.03969683 Force two-norm initial, final = 9.02179 6.8722e-11 Force max component initial, final = 8.13882 5.77033e-11 Final line search alpha, max atom move = 1 5.77033e-11 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5295 | 2.5295 | 2.5295 | 0.0 | 74.22 Neigh | 0.33153 | 0.33153 | 0.33153 | 0.0 | 9.73 Comm | 0.16622 | 0.16622 | 0.16622 | 0.0 | 4.88 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.04 Other | | 0.3793 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 150 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757902 -1998.6535 -1998.6535 2747.0382 -1629.8439 2063.4715 7807.4872 -1998.6535 0 1758000 -1998.6645 -1998.6645 44.536673 67.103939 10.349264 56.156817 -1998.6645 0 1758100 -1998.6647 -1998.6647 6.3173332 16.89274 -4.7437141 6.8029737 -1998.6647 0 1758200 -1998.6647 -1998.6647 -0.085055832 -0.11579696 -0.57987971 0.44050918 -1998.6647 0 1758300 -1998.6647 -1998.6647 0.11771232 0.30121792 -0.14215389 0.19407294 -1998.6647 0 1758400 -1998.6647 -1998.6647 0.1562092 0.2289321 0.10609619 0.13359933 -1998.6647 0 1758500 -1998.6647 -1998.6647 -0.014964767 -0.01901142 -0.0087194782 -0.017163404 -1998.6647 0 1758578 -1998.6647 -1998.6647 0.00027678008 0.0024024339 -0.0011913838 -0.00038070987 -1998.6647 0 Loop time of 1.45282 on 1 procs for 676 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 = -1998.6535384 -1998.66473929 -1998.66473929 Force two-norm initial, final = 6.2265 4.71085e-06 Force max component initial, final = 5.61734 1.72881e-06 Final line search alpha, max atom move = 1 1.72881e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0656 | 1.0656 | 1.0656 | 0.0 | 73.34 Neigh | 0.20825 | 0.20825 | 0.20825 | 0.0 | 14.33 Comm | 0.053319 | 0.053319 | 0.053319 | 0.0 | 3.67 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.05 Other | | 0.1248 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 153 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 : 1758578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758578 -1998.4568 -1998.4568 1417.1828 -893.92256 986.04744 4159.4237 -1998.4568 0 1758600 -1998.4597 -1998.4597 200.59385 334.66069 77.570064 189.5508 -1998.4597 0 1758700 -1998.4601 -1998.4601 42.573899 38.452057 10.975855 78.293784 -1998.4601 0 1758800 -1998.4601 -1998.4601 -5.3229048 -7.5577117 -4.7891365 -3.6218662 -1998.4601 0 1758900 -1998.4601 -1998.4601 0.15887622 -0.4801046 0.76593009 0.19080318 -1998.4601 0 1759000 -1998.4601 -1998.4601 0.026461598 0.034663847 -0.068104142 0.11282509 -1998.4601 0 1759100 -1998.4601 -1998.4601 0.0011080776 0.0057672535 0.0060766527 -0.0085196734 -1998.4601 0 1759200 -1998.4601 -1998.4601 -9.3040323e-05 -0.00022317365 -8.3595226e-05 2.7647906e-05 -1998.4601 0 1759300 -1998.4601 -1998.4601 -3.0404102e-08 1.2774097e-05 -1.3910033e-05 1.0447235e-06 -1998.4601 0 1759400 -1998.4601 -1998.4601 3.7603223e-08 1.9109166e-08 -5.5244542e-08 1.4894505e-07 -1998.4601 0 1759463 -1998.4601 -1998.4601 1.8193373e-07 -3.6598372e-08 1.9624669e-07 3.8615287e-07 -1998.4601 0 Loop time of 2.43327 on 1 procs for 885 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.45677092 -1998.46008999 -1998.46008999 Force two-norm initial, final = 3.30836 3.19875e-10 Force max component initial, final = 2.99305 2.77866e-10 Final line search alpha, max atom move = 1 2.77866e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8142 | 1.8142 | 1.8142 | 0.0 | 74.56 Neigh | 0.16245 | 0.16245 | 0.16245 | 0.0 | 6.68 Comm | 0.16595 | 0.16595 | 0.16595 | 0.0 | 6.82 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.04 Other | | 0.2895 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 1759463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759463 -1998.429 -1998.429 236.79716 -130.94375 174.26155 667.07369 -1998.429 0 1759500 -1998.429 -1998.429 -40.126615 -45.314731 -29.589922 -45.475193 -1998.429 0 1759600 -1998.429 -1998.429 0.9269281 -1.503497 4.6320252 -0.34774388 -1998.429 0 1759700 -1998.429 -1998.429 0.1624575 1.9196711 -0.59493129 -0.83736735 -1998.429 0 1759800 -1998.429 -1998.429 0.15270047 -0.0018303211 -0.49764187 0.9575736 -1998.429 0 1759900 -1998.429 -1998.429 0.0032322646 0.0030359952 0.0034721468 0.0031886519 -1998.429 0 1760000 -1998.429 -1998.429 -4.1982581e-07 1.873538e-06 3.7587587e-06 -6.8917741e-06 -1998.429 0 1760082 -1998.429 -1998.429 1.7582874e-08 -6.8914969e-08 4.6210397e-08 7.5453195e-08 -1998.429 0 Loop time of 1.48461 on 1 procs for 619 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 = -1998.42895179 -1998.4290382 -1998.4290382 Force two-norm initial, final = 0.531491 1.68158e-10 Force max component initial, final = 0.48005 5.42987e-11 Final line search alpha, max atom move = 1 5.42987e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2656 | 1.2656 | 1.2656 | 0.0 | 85.25 Neigh | 0.050309 | 0.050309 | 0.050309 | 0.0 | 3.39 Comm | 0.051846 | 0.051846 | 0.051846 | 0.0 | 3.49 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.04 Other | | 0.116 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 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 : 1760082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760082 -1998.5708 -1998.5708 -964.34457 521.96489 -585.91467 -2829.0839 -1998.5708 0 1760100 -1998.5721 -1998.5721 -70.763015 -342.59015 334.40417 -204.10307 -1998.5721 0 1760200 -1998.5723 -1998.5723 6.4875497 -6.4849853 90.956231 -65.008596 -1998.5723 0 1760300 -1998.5723 -1998.5723 -1.7242303 -2.8277418 -1.2437693 -1.1011798 -1998.5723 0 1760384 -1998.5723 -1998.5723 0.74307349 -1.0451423 1.4807457 1.7936172 -1998.5723 0 Loop time of 0.584117 on 1 procs for 302 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.57075073 -1998.57228226 -1998.57228226 Force two-norm initial, final = 2.22138 0.0018493 Force max component initial, final = 2.03593 0.00129078 Final line search alpha, max atom move = 1 0.00129078 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37658 | 0.37658 | 0.37658 | 0.0 | 64.47 Neigh | 0.13661 | 0.13661 | 0.13661 | 0.0 | 23.39 Comm | 0.024571 | 0.024571 | 0.024571 | 0.0 | 4.21 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.05 Other | | 0.04599 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 136 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 : 1760384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760384 -1998.8809 -1998.8809 -2157.6461 1374.6959 -1633.96 -6213.6741 -1998.8809 0 1760400 -1998.8873 -1998.8873 -1034.4441 -399.97622 -2903.58 200.22376 -1998.8873 0 1760500 -1998.8884 -1998.8884 -13.20498 4.3009999 -21.641533 -22.274408 -1998.8884 0 1760600 -1998.8884 -1998.8884 -8.6199487 -5.8911253 -13.68638 -6.2823408 -1998.8884 0 1760700 -1998.8884 -1998.8884 0.3860294 0.30650056 0.36940498 0.48218266 -1998.8884 0 1760800 -1998.8884 -1998.8884 2.2240509 1.7212871 2.2352399 2.7156257 -1998.8884 0 1760900 -1998.8884 -1998.8884 -0.012470549 -0.013338739 -0.010888428 -0.01318448 -1998.8884 0 1760997 -1998.8884 -1998.8884 1.7603054e-05 -0.00093719619 -0.00035828513 0.0013482905 -1998.8884 0 Loop time of 1.51958 on 1 procs for 613 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 = -1998.88089381 -1998.88838703 -1998.88838703 Force two-norm initial, final = 4.96109 1.21901e-06 Force max component initial, final = 4.4714 9.70254e-07 Final line search alpha, max atom move = 1 9.70254e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2151 | 1.2151 | 1.2151 | 0.0 | 79.96 Neigh | 0.10598 | 0.10598 | 0.10598 | 0.0 | 6.97 Comm | 0.048483 | 0.048483 | 0.048483 | 0.0 | 3.19 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.04 Other | | 0.1493 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 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 : 1760997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760997 -1999.352 -1999.352 -3302.8798 1885.9371 -2480.4985 -9314.0781 -1999.352 0 1761000 -1999.3551 -1999.3551 1049.4084 -8378.5204 3442.9494 8083.7962 -1999.3551 0 1761100 -1999.3691 -1999.3691 75.416571 26.837324 130.46165 68.950736 -1999.3691 0 1761200 -1999.3692 -1999.3692 55.065156 -15.216933 46.694252 133.71815 -1999.3692 0 1761300 -1999.3692 -1999.3692 -3.7109177 -8.2791948 4.5545235 -7.4080817 -1999.3692 0 1761400 -1999.3692 -1999.3692 -0.20588055 -0.31575917 -0.079819944 -0.22206253 -1999.3692 0 1761461 -1999.3692 -1999.3692 -0.00084006952 -0.0083836859 0.020442399 -0.014578922 -1999.3692 0 Loop time of 1.28865 on 1 procs for 464 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 = -1999.35201305 -1999.36920491 -1999.36920491 Force two-norm initial, final = 7.41991 2.19043e-05 Force max component initial, final = 6.7017 1.47065e-05 Final line search alpha, max atom move = 1 1.47065e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8897 | 0.8897 | 0.8897 | 0.0 | 69.04 Neigh | 0.24095 | 0.24095 | 0.24095 | 0.0 | 18.70 Comm | 0.047195 | 0.047195 | 0.047195 | 0.0 | 3.66 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.04 Other | | 0.1102 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 144 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761461 -1999.968 -1999.968 -4247.2743 2559.2426 -3335.4559 -11965.61 -1999.968 0 1761500 -1999.9955 -1999.9955 122.9897 224.16768 -150.15122 294.95265 -1999.9955 0 1761600 -1999.997 -1999.997 -56.035012 -73.673903 29.449635 -123.88077 -1999.997 0 1761700 -1999.997 -1999.997 -2.4835564 3.8141712 -10.427361 -0.83747927 -1999.997 0 1761800 -1999.997 -1999.997 -5.3298577 -3.2775639 17.716062 -30.428071 -1999.997 0 1761900 -1999.997 -1999.997 -0.035662096 0.45490715 -0.26851219 -0.29338124 -1999.997 0 1762000 -1999.997 -1999.997 0.019460997 0.30871455 -0.4094949 0.15916333 -1999.997 0 1762100 -1999.997 -1999.997 0.018649586 -0.12640738 -0.072257708 0.25461385 -1999.997 0 1762200 -1999.997 -1999.997 -0.0037891667 -0.0033515757 -0.019972482 0.011956557 -1999.997 0 1762300 -1999.997 -1999.997 -2.7100349e-05 0.00044114015 -0.00015677214 -0.00036566905 -1999.997 0 1762400 -1999.997 -1999.997 4.496571e-06 2.1843936e-05 -1.2532787e-05 4.1785642e-06 -1999.997 0 1762500 -1999.997 -1999.997 -1.2714248e-06 -4.8623734e-07 -3.0743719e-06 -2.5366514e-07 -1999.997 0 1762566 -1999.997 -1999.997 1.481864e-08 1.3610235e-07 -1.0816388e-07 1.6517454e-08 -1999.997 0 Loop time of 4.07023 on 1 procs for 1105 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 = -1999.96797015 -1999.99700317 -1999.99700317 Force two-norm initial, final = 9.58038 1.37488e-10 Force max component initial, final = 8.60802 9.78823e-11 Final line search alpha, max atom move = 1 9.78823e-11 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1051 | 3.1051 | 3.1051 | 0.0 | 76.29 Neigh | 0.4035 | 0.4035 | 0.4035 | 0.0 | 9.91 Comm | 0.10863 | 0.10863 | 0.10863 | 0.0 | 2.67 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Modify | 0.0013831 | 0.0013831 | 0.0013831 | 0.0 | 0.03 Other | | 0.4513 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 136 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 : 1762566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762566 -2000.6998 -2000.6998 -4968.2212 3191.5208 -4175.2784 -13920.906 -2000.6998 0 1762600 -2000.7377 -2000.7377 -263.07874 254.88911 -1591.3308 547.20543 -2000.7377 0 1762700 -2000.7399 -2000.7399 4.5888927 -56.154947 70.911515 -0.98989027 -2000.7399 0 1762800 -2000.7399 -2000.7399 -22.095585 2.5502671 -51.490411 -17.346611 -2000.7399 0 1762900 -2000.7399 -2000.7399 -4.3854303 -4.9581035 -7.4969888 -0.70119875 -2000.7399 0 1763000 -2000.7399 -2000.7399 1.739091 -1.4418879 3.0674667 3.5916942 -2000.7399 0 1763100 -2000.7399 -2000.7399 0.60742904 1.189903 -0.23164038 0.86402453 -2000.7399 0 1763200 -2000.7399 -2000.7399 0.29184495 0.67124357 0.43441007 -0.23011879 -2000.7399 0 1763300 -2000.7399 -2000.7399 -0.028810506 -0.014370878 -0.026882079 -0.045178562 -2000.7399 0 1763400 -2000.7399 -2000.7399 0.0026256278 0.0012717909 0.0037065253 0.0028985672 -2000.7399 0 1763500 -2000.7399 -2000.7399 5.1002578e-06 -2.8531289e-06 2.5980347e-05 -7.8264448e-06 -2000.7399 0 1763509 -2000.7399 -2000.7399 -1.2868575e-07 -1.3613633e-06 -1.1489997e-07 1.090206e-06 -2000.7399 0 Loop time of 2.40651 on 1 procs for 943 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 = -2000.6998475 -2000.73993159 -2000.73993159 Force two-norm initial, final = 11.2359 3.58704e-09 Force max component initial, final = 10.0123 9.78777e-10 Final line search alpha, max atom move = 1 9.78777e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7152 | 1.7152 | 1.7152 | 0.0 | 71.27 Neigh | 0.39672 | 0.39672 | 0.39672 | 0.0 | 16.49 Comm | 0.09991 | 0.09991 | 0.09991 | 0.0 | 4.15 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.04 Other | | 0.1934 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 178 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763509 -2001.4917 -2001.4917 -5326.058 3900.8641 -4928.3072 -14950.731 -2001.4917 0 1763600 -2001.5374 -2001.5374 -486.23603 -1356.4384 -456.79859 354.52892 -2001.5374 0 1763700 -2001.5378 -2001.5378 -54.112111 -19.826343 -103.77299 -38.737004 -2001.5378 0 1763800 -2001.5378 -2001.5378 2.7440634 1.4205326 2.9887298 3.8229278 -2001.5378 0 1763900 -2001.5378 -2001.5378 12.87016 5.6889945 15.662722 17.258765 -2001.5378 0 1764000 -2001.5378 -2001.5378 0.23168506 -0.41440706 0.50041653 0.6090457 -2001.5378 0 1764100 -2001.5378 -2001.5378 0.054252705 -0.050370104 0.3387765 -0.12564828 -2001.5378 0 1764200 -2001.5378 -2001.5378 0.013796705 0.042196911 0.012905465 -0.013712261 -2001.5378 0 1764286 -2001.5378 -2001.5378 -0.00034987245 -0.00035550653 -0.00032941858 -0.00036469223 -2001.5378 0 Loop time of 2.16279 on 1 procs for 777 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.49168824 -2001.53782951 -2001.53782951 Force two-norm initial, final = 12.2202 4.65567e-07 Force max component initial, final = 10.7502 2.62244e-07 Final line search alpha, max atom move = 1 2.62244e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6012 | 1.6012 | 1.6012 | 0.0 | 74.03 Neigh | 0.22952 | 0.22952 | 0.22952 | 0.0 | 10.61 Comm | 0.083735 | 0.083735 | 0.083735 | 0.0 | 3.87 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.04 Other | | 0.2474 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 158 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764286 -2002.2471 -2002.2471 -4972.9998 4618.9846 -5544.5036 -13993.48 -2002.2471 0 1764300 -2002.2809 -2002.2809 -1180.6337 0.4444761 -2928.7935 -613.55216 -2002.2809 0 1764400 -2002.2879 -2002.2879 102.61907 210.59188 34.78305 62.482276 -2002.2879 0 1764500 -2002.2881 -2002.2881 15.556837 35.324824 12.321094 -0.9754077 -2002.2881 0 1764600 -2002.2881 -2002.2881 -12.786906 13.580696 -49.619004 -2.3224092 -2002.2881 0 1764700 -2002.2881 -2002.2881 1.4377781 6.5595347 -11.562976 9.3167759 -2002.2881 0 1764800 -2002.2881 -2002.2881 0.06430219 0.29768681 -0.046743548 -0.058036694 -2002.2881 0 1764810 -2002.2881 -2002.2881 0.032588593 -0.13348217 0.17295113 0.058296814 -2002.2881 0 Loop time of 1.434 on 1 procs for 524 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 = -2002.24708674 -2002.28814855 -2002.28814855 Force two-norm initial, final = 11.8304 0.000204936 Force max component initial, final = 10.0591 0.00012431 Final line search alpha, max atom move = 1 0.00012431 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99549 | 0.99549 | 0.99549 | 0.0 | 69.42 Neigh | 0.29111 | 0.29111 | 0.29111 | 0.0 | 20.30 Comm | 0.052084 | 0.052084 | 0.052084 | 0.0 | 3.63 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.04 Other | | 0.09465 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 142 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764810 -2002.818 -2002.818 -3592.8988 5327.1853 -5859.2011 -10246.68 -2002.818 0 1764900 -2002.8406 -2002.8406 -115.19791 -11.631548 -143.94079 -190.02141 -2002.8406 0 1765000 -2002.841 -2002.841 3.6030216 30.083936 3.4676399 -22.742512 -2002.841 0 1765100 -2002.841 -2002.841 -1.4923359 3.8238681 -4.7249652 -3.5759107 -2002.841 0 1765200 -2002.841 -2002.841 0.068707512 0.49925805 0.84271797 -1.1358535 -2002.841 0 1765300 -2002.841 -2002.841 -0.37853777 1.6557296 -1.4619756 -1.3293673 -2002.841 0 1765400 -2002.841 -2002.841 -0.18505671 0.10691237 -0.13331814 -0.52876436 -2002.841 0 1765428 -2002.841 -2002.841 0.051573249 -0.051479722 0.39752966 -0.19133019 -2002.841 0 Loop time of 2.1598 on 1 procs for 618 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 = -2002.81797042 -2002.84102813 -2002.84102813 Force two-norm initial, final = 9.65766 0.000357476 Force max component initial, final = 7.36391 0.000285687 Final line search alpha, max atom move = 1 0.000285687 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6886 | 1.6886 | 1.6886 | 0.0 | 78.18 Neigh | 0.27727 | 0.27727 | 0.27727 | 0.0 | 12.84 Comm | 0.055257 | 0.055257 | 0.055257 | 0.0 | 2.56 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.03 Other | | 0.1379 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 160 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765428 -2003.0157 -2003.0157 -1042.4907 5843.9879 -5702.8614 -3268.5985 -2003.0157 0 1765500 -2003.019 -2003.019 51.00418 81.752692 16.813138 54.446712 -2003.019 0 1765600 -2003.0191 -2003.0191 11.23143 15.943264 -5.4974827 23.24851 -2003.0191 0 1765700 -2003.0191 -2003.0191 5.6263829 5.9823892 4.787324 6.1094355 -2003.0191 0 1765800 -2003.0191 -2003.0191 0.022779218 0.092217087 -0.10160619 0.077726759 -2003.0191 0 1765900 -2003.0191 -2003.0191 0.031753855 0.031898614 0.030006575 0.033356377 -2003.0191 0 1766000 -2003.0191 -2003.0191 0.00068169671 -0.0040923715 0.0027250888 0.0034123729 -2003.0191 0 1766100 -2003.0191 -2003.0191 -0.0088361712 -0.0055748082 -0.012420051 -0.0085136546 -2003.0191 0 1766200 -2003.0191 -2003.0191 -2.3228988e-08 -1.4928117e-07 1.6014082e-07 -8.0546614e-08 -2003.0191 0 1766300 -2003.0191 -2003.0191 -3.9725634e-08 -6.6971527e-08 2.719916e-08 -7.9404533e-08 -2003.0191 0 1766380 -2003.0191 -2003.0191 1.8619851e-08 2.9322385e-08 -2.3538239e-09 2.8890991e-08 -2003.0191 0 Loop time of 2.71282 on 1 procs for 952 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 = -2003.01574768 -2003.01907655 -2003.01907655 Force two-norm initial, final = 6.38081 3.74717e-11 Force max component initial, final = 4.1991 2.10634e-11 Final line search alpha, max atom move = 1 2.10634e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0859 | 2.0859 | 2.0859 | 0.0 | 76.89 Neigh | 0.24094 | 0.24094 | 0.24094 | 0.0 | 8.88 Comm | 0.14464 | 0.14464 | 0.14464 | 0.0 | 5.33 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.04 Other | | 0.24 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766380 -2002.6761 -2002.6761 2485.4546 5987.0158 -5059.1045 6528.4525 -2002.6761 0 1766400 -2002.6836 -2002.6836 -275.02441 -121.85709 -865.18204 161.96591 -2002.6836 0 1766500 -2002.6846 -2002.6846 -23.684837 -43.022488 -1.529812 -26.502211 -2002.6846 0 1766600 -2002.6847 -2002.6847 -2.1356868 -5.2824812 -15.477285 14.352706 -2002.6847 0 1766700 -2002.6847 -2002.6847 -20.761963 -18.70639 -40.239994 -3.3395049 -2002.6847 0 1766800 -2002.6847 -2002.6847 1.1917916 1.9166357 1.6110262 0.047712796 -2002.6847 0 1766825 -2002.6847 -2002.6847 0.19348861 -0.89253224 0.17294764 1.3000504 -2002.6847 0 Loop time of 0.99038 on 1 procs for 445 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 = -2002.67606053 -2002.68469135 -2002.68469135 Force two-norm initial, final = 7.50278 0.00122658 Force max component initial, final = 4.69068 0.000934059 Final line search alpha, max atom move = 1 0.000934059 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72378 | 0.72378 | 0.72378 | 0.0 | 73.08 Neigh | 0.14463 | 0.14463 | 0.14463 | 0.0 | 14.60 Comm | 0.034376 | 0.034376 | 0.034376 | 0.0 | 3.47 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.05 Other | | 0.087 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 130 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 : 1766825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766825 -2001.7636 -2001.7636 6316.4246 5457.2256 -3949.693 17441.741 -2001.7636 0 1766900 -2001.8197 -2001.8197 -395.37279 -126.47693 -174.00166 -885.63979 -2001.8197 0 1767000 -2001.8205 -2001.8205 79.366263 217.73874 -50.916896 71.276947 -2001.8205 0 1767100 -2001.8206 -2001.8206 0.75771871 3.8854742 -30.131646 28.519328 -2001.8206 0 1767200 -2001.8206 -2001.8206 -0.64518645 -2.9247678 0.1339408 0.85526767 -2001.8206 0 1767300 -2001.8206 -2001.8206 -0.54520188 -0.18485103 -1.2737775 -0.17697716 -2001.8206 0 1767400 -2001.8206 -2001.8206 0.12208888 -0.0017147115 0.22337194 0.14460941 -2001.8206 0 1767500 -2001.8206 -2001.8206 0.00030622942 -0.0028942439 0.0044729798 -0.00066004765 -2001.8206 0 1767600 -2001.8206 -2001.8206 -1.7870922e-07 9.247949e-06 -1.5058112e-07 -9.6334956e-06 -2001.8206 0 1767627 -2001.8206 -2001.8206 -1.4139837e-06 -4.8453211e-07 -8.3739564e-07 -2.9200232e-06 -2001.8206 0 Loop time of 3.19282 on 1 procs for 802 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 = -2001.76361136 -2001.82058365 -2001.82058365 Force two-norm initial, final = 14.1405 2.22999e-09 Force max component initial, final = 12.5333 2.09811e-09 Final line search alpha, max atom move = 1 2.09811e-09 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2959 | 2.2959 | 2.2959 | 0.0 | 71.91 Neigh | 0.42197 | 0.42197 | 0.42197 | 0.0 | 13.22 Comm | 0.17069 | 0.17069 | 0.17069 | 0.0 | 5.35 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.03 Other | | 0.303 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 154 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767627 -2000.4168 -2000.4168 9643.5637 4372.4461 -2639.5169 27197.762 -2000.4168 0 1767700 -2000.545 -2000.545 -551.62074 -227.50314 -611.23511 -816.12398 -2000.545 0 1767800 -2000.5466 -2000.5466 -30.733203 6.8603087 76.643728 -175.70365 -2000.5466 0 1767900 -2000.5466 -2000.5466 4.1825021 -27.150053 31.967452 7.7301078 -2000.5466 0 1768000 -2000.5467 -2000.5467 -13.394918 1.2702037 -34.491837 -6.9631193 -2000.5467 0 1768100 -2000.5467 -2000.5467 0.10026744 0.14904983 -0.55151575 0.70326826 -2000.5467 0 1768200 -2000.5467 -2000.5467 0.11127185 0.09185451 0.10355837 0.13840268 -2000.5467 0 1768300 -2000.5467 -2000.5467 0.010097169 0.011233917 0.016615124 0.0024424649 -2000.5467 0 1768400 -2000.5467 -2000.5467 -4.7277985e-06 0.0001678341 -0.00022320145 4.1183961e-05 -2000.5467 0 1768500 -2000.5467 -2000.5467 -5.8311851e-07 -8.4056087e-08 -7.2864253e-07 -9.3665692e-07 -2000.5467 0 1768524 -2000.5467 -2000.5467 5.9452556e-08 1.2375066e-07 -1.9216552e-07 2.4677253e-07 -2000.5467 0 Loop time of 3.71364 on 1 procs for 897 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 = -2000.4167799 -2000.54665885 -2000.54665885 Force two-norm initial, final = 21.0259 3.07013e-10 Force max component initial, final = 19.5492 1.77358e-10 Final line search alpha, max atom move = 1 1.77358e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.835 | 2.835 | 2.835 | 0.0 | 76.34 Neigh | 0.40479 | 0.40479 | 0.40479 | 0.0 | 10.90 Comm | 0.17046 | 0.17046 | 0.17046 | 0.0 | 4.59 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.03 Other | | 0.302 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 198 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768524 -1998.8637 -1998.8637 11696.86 2868.826 -1509.2707 33731.024 -1998.8637 0 1768600 -1999.0494 -1999.0494 998.6293 -277.35631 1939.0091 1334.2351 -1999.0494 0 1768700 -1999.0517 -1999.0517 29.072377 136.7028 170.54063 -220.0263 -1999.0517 0 1768800 -1999.0518 -1999.0518 -17.243445 -13.254235 0.17383127 -38.649932 -1999.0518 0 1768900 -1999.0518 -1999.0518 6.0439264 28.80939 -49.314594 38.636983 -1999.0518 0 1769000 -1999.0518 -1999.0518 0.44857068 2.7011648 -0.68441191 -0.67104089 -1999.0518 0 1769100 -1999.0518 -1999.0518 -0.65681044 -0.85469592 -0.32689709 -0.78883831 -1999.0518 0 1769200 -1999.0518 -1999.0518 0.018416911 0.019460795 0.024615178 0.011174759 -1999.0518 0 1769300 -1999.0518 -1999.0518 -2.1708462e-05 -3.3495427e-05 -2.5958323e-05 -5.6716359e-06 -1999.0518 0 1769356 -1999.0518 -1999.0518 4.4971542e-07 5.5097046e-07 -1.8525328e-07 9.8342909e-07 -1999.0518 0 Loop time of 1.97178 on 1 procs for 832 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1998.86367211 -1999.05178328 -1999.05178328 Force two-norm initial, final = 25.7397 8.73661e-10 Force max component initial, final = 24.2558 7.07109e-10 Final line search alpha, max atom move = 1 7.07109e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3867 | 1.3867 | 1.3867 | 0.0 | 70.33 Neigh | 0.34744 | 0.34744 | 0.34744 | 0.0 | 17.62 Comm | 0.077457 | 0.077457 | 0.077457 | 0.0 | 3.93 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.04 Other | | 0.1591 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 243 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769356 -1997.2946 -1997.2946 12189.043 1243.9868 -692.19714 36015.34 -1997.2946 0 1769400 -1997.494 -1997.494 777.16677 1894.2024 786.63294 -349.33505 -1997.494 0 1769500 -1997.5037 -1997.5037 -164.37894 -120.60105 -559.83799 187.30221 -1997.5037 0 1769600 -1997.504 -1997.504 48.655018 87.494807 104.97583 -46.50558 -1997.504 0 1769700 -1997.504 -1997.504 0.38870894 -16.734473 12.008919 5.8916802 -1997.504 0 1769800 -1997.504 -1997.504 1.6099566 2.392587 1.8455672 0.59171553 -1997.504 0 1769900 -1997.504 -1997.504 0.013016552 0.05060013 -0.0034975752 -0.0080528997 -1997.504 0 1770000 -1997.504 -1997.504 0.00087317071 0.019759839 -0.0059264108 -0.011213916 -1997.504 0 1770100 -1997.504 -1997.504 0.00029079726 0.0005871665 4.1670661e-05 0.00024355463 -1997.504 0 1770200 -1997.504 -1997.504 1.0210991e-06 9.5820197e-07 1.2727057e-06 8.3238971e-07 -1997.504 0 1770227 -1997.504 -1997.504 7.4367052e-07 6.8577773e-07 6.1530478e-07 9.2992905e-07 -1997.504 0 Loop time of 1.73112 on 1 procs for 871 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 = -1997.29462437 -1997.50401805 -1997.50401805 Force two-norm initial, final = 27.3771 9.45121e-10 Force max component initial, final = 25.9123 6.69014e-10 Final line search alpha, max atom move = 1 6.69014e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2217 | 1.2217 | 1.2217 | 0.0 | 70.57 Neigh | 0.28823 | 0.28823 | 0.28823 | 0.0 | 16.65 Comm | 0.071683 | 0.071683 | 0.071683 | 0.0 | 4.14 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.05 Other | | 0.1484 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 228 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770227 -1995.8231 -1995.8231 11760.38 1.7729879 -205.28993 35484.658 -1995.8231 0 1770300 -1996.0188 -1996.0188 -2549.3091 -608.81612 -3636.8305 -3402.2805 -1996.0188 0 1770400 -1996.0226 -1996.0226 -30.516572 -4.9838405 -66.382044 -20.183831 -1996.0226 0 1770500 -1996.0227 -1996.0227 10.508159 52.093891 9.571039 -30.140452 -1996.0227 0 1770600 -1996.0227 -1996.0227 -37.892971 -14.748382 -38.495903 -60.434628 -1996.0227 0 1770700 -1996.0227 -1996.0227 -0.37014504 -1.0752982 -0.38385601 0.34871911 -1996.0227 0 1770800 -1996.0227 -1996.0227 -0.027089475 -0.048319037 -0.032670801 -0.00027858796 -1996.0227 0 1770900 -1996.0227 -1996.0227 0.00011416083 0.00058788245 3.723523e-05 -0.00028263517 -1996.0227 0 1771000 -1996.0227 -1996.0227 4.6417224e-08 8.934728e-08 2.326883e-08 2.6635562e-08 -1996.0227 0 1771052 -1996.0227 -1996.0227 1.9341794e-07 2.5691401e-07 3.0296782e-07 2.0371974e-08 -1996.0227 0 Loop time of 2.07908 on 1 procs for 825 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.82311809 -1996.02268063 -1996.02268063 Force two-norm initial, final = 26.9305 2.92345e-10 Force max component initial, final = 25.5454 2.18222e-10 Final line search alpha, max atom move = 1 2.18222e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4895 | 1.4895 | 1.4895 | 0.0 | 71.64 Neigh | 0.31401 | 0.31401 | 0.31401 | 0.0 | 15.10 Comm | 0.06179 | 0.06179 | 0.06179 | 0.0 | 2.97 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.04 Other | | 0.2126 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 192 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 : 1771052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771052 -1994.5004 -1994.5004 10828.264 -705.18439 14.659389 33175.316 -1994.5004 0 1771100 -1994.6678 -1994.6678 -1781.9663 -3076.572 200.6702 -2469.9971 -1994.6678 0 1771200 -1994.6726 -1994.6726 -35.803948 0.86579274 35.563624 -143.84126 -1994.6726 0 1771300 -1994.6727 -1994.6727 -51.414746 -75.300306 -93.632642 14.688709 -1994.6727 0 1771400 -1994.6727 -1994.6727 8.5208435 -0.062111005 9.7951329 15.829508 -1994.6727 0 1771500 -1994.6727 -1994.6727 0.68475456 -5.8290403 0.89496325 6.9883407 -1994.6727 0 1771600 -1994.6727 -1994.6727 -0.061646081 0.20261071 -0.36207741 -0.02547154 -1994.6727 0 1771700 -1994.6727 -1994.6727 -0.12620209 0.041160508 -0.065302901 -0.35446387 -1994.6727 0 1771800 -1994.6727 -1994.6727 0.049748254 0.027027967 0.075712964 0.046503832 -1994.6727 0 1771861 -1994.6727 -1994.6727 -0.00025145826 -0.00021864418 -0.00018878398 -0.00034694662 -1994.6727 0 Loop time of 2.31358 on 1 procs for 809 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 = -1994.50038172 -1994.67269335 -1994.67269335 Force two-norm initial, final = 25.1531 5.28727e-07 Force max component initial, final = 23.897 2.49905e-07 Final line search alpha, max atom move = 1 2.49905e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4594 | 1.4594 | 1.4594 | 0.0 | 63.08 Neigh | 0.55707 | 0.55707 | 0.55707 | 0.0 | 24.08 Comm | 0.072596 | 0.072596 | 0.072596 | 0.0 | 3.14 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.03 Other | | 0.2236 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 206 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771861 -1993.3458 -1993.3458 9694.0293 -1080.3186 174.35895 29988.048 -1993.3458 0 1771900 -1993.4775 -1993.4775 2224.7521 2699.7406 865.00851 3109.5071 -1993.4775 0 1772000 -1993.4847 -1993.4847 57.775626 470.61447 -513.92873 216.64113 -1993.4847 0 1772100 -1993.485 -1993.485 -17.917289 -26.211209 -31.630407 4.0897485 -1993.485 0 1772200 -1993.485 -1993.485 -4.5128547 -10.678178 13.403294 -16.26368 -1993.485 0 1772300 -1993.485 -1993.485 0.41976414 -4.6122439 8.4369089 -2.5653725 -1993.485 0 1772400 -1993.485 -1993.485 0.4977715 0.21416426 1.1127054 0.16644484 -1993.485 0 1772500 -1993.485 -1993.485 -3.1347195e-05 0.006573559 -0.00063081076 -0.0060367898 -1993.485 0 1772600 -1993.485 -1993.485 0.00076627077 0.0007858919 0.00073278277 0.00078013763 -1993.485 0 1772678 -1993.485 -1993.485 1.4587855e-08 4.4110185e-09 3.4948681e-07 -3.1013427e-07 -1993.485 0 Loop time of 2.98529 on 1 procs for 817 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 = -1993.3458065 -1993.48499258 -1993.48499258 Force two-norm initial, final = 22.7096 3.53846e-10 Force max component initial, final = 21.6132 2.52004e-10 Final line search alpha, max atom move = 1 2.52004e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1351 | 2.1351 | 2.1351 | 0.0 | 71.52 Neigh | 0.42324 | 0.42324 | 0.42324 | 0.0 | 14.18 Comm | 0.18581 | 0.18581 | 0.18581 | 0.0 | 6.22 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.03 Other | | 0.2401 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 203 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772678 -1992.3649 -1992.3649 8218.8489 -1423.1236 288.04975 25791.621 -1992.3649 0 1772700 -1992.4582 -1992.4582 1114.7921 122.75775 2492.2022 729.41644 -1992.4582 0 1772800 -1992.4691 -1992.4691 -28.975295 -28.159679 -46.767314 -11.998891 -1992.4691 0 1772900 -1992.4693 -1992.4693 12.212066 15.406824 13.525608 7.7037666 -1992.4693 0 1773000 -1992.4693 -1992.4693 -16.099612 0.25536414 -39.472221 -9.0819791 -1992.4693 0 1773100 -1992.4693 -1992.4693 0.3516747 0.37238161 0.31735583 0.36528665 -1992.4693 0 1773200 -1992.4693 -1992.4693 -0.032644943 -0.15286145 0.082165555 -0.027238938 -1992.4693 0 1773300 -1992.4693 -1992.4693 -0.061097954 0.18318933 -0.28634999 -0.08013321 -1992.4693 0 1773400 -1992.4693 -1992.4693 -0.15216673 -0.11746157 -0.21355987 -0.12547876 -1992.4693 0 1773500 -1992.4693 -1992.4693 -0.00010085368 -0.00045260335 8.8472132e-05 6.1570173e-05 -1992.4693 0 1773600 -1992.4693 -1992.4693 -4.3842488e-07 -3.0270111e-07 -6.1270383e-07 -3.9986969e-07 -1992.4693 0 1773629 -1992.4693 -1992.4693 7.0339409e-07 -3.7682225e-06 3.1774835e-06 2.7009213e-06 -1992.4693 0 Loop time of 2.37608 on 1 procs for 951 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 = -1992.36485056 -1992.46933735 -1992.46933735 Force two-norm initial, final = 19.5473 4.22344e-09 Force max component initial, final = 18.5985 2.7187e-09 Final line search alpha, max atom move = 1 2.7187e-09 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6875 | 1.6875 | 1.6875 | 0.0 | 71.02 Neigh | 0.36293 | 0.36293 | 0.36293 | 0.0 | 15.27 Comm | 0.088659 | 0.088659 | 0.088659 | 0.0 | 3.73 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.04 Other | | 0.2357 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 219 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773629 -1991.5483 -1991.5483 6816.7548 -1520.849 312.28919 21658.824 -1991.5483 0 1773700 -1991.6212 -1991.6212 -532.96083 -381.32376 -202.86069 -1014.698 -1991.6212 0 1773800 -1991.6228 -1991.6228 -4.0183165 3.0107222 -51.555472 36.4898 -1991.6228 0 1773900 -1991.6228 -1991.6228 -2.120197 -1.4065879 -1.4561611 -3.4978421 -1991.6228 0 1774000 -1991.6228 -1991.6228 0.68467175 4.9745693 0.23086823 -3.1514223 -1991.6228 0 1774100 -1991.6228 -1991.6228 0.093118129 -0.36467137 0.74537388 -0.10134813 -1991.6228 0 1774200 -1991.6228 -1991.6228 0.0018042791 0.031278124 -0.011358955 -0.014506332 -1991.6228 0 1774300 -1991.6228 -1991.6228 0.00042936913 0.0025366699 -0.0090549661 0.0078064036 -1991.6228 0 1774400 -1991.6228 -1991.6228 -2.8121151e-05 -1.1003179e-05 -4.580217e-05 -2.7558103e-05 -1991.6228 0 1774408 -1991.6228 -1991.6228 -7.2697035e-06 -1.249058e-05 -9.4125561e-06 9.4025882e-08 -1991.6228 0 Loop time of 1.58108 on 1 procs for 779 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 = -1991.54834051 -1991.62276645 -1991.62276645 Force two-norm initial, final = 16.4215 1.13147e-08 Force max component initial, final = 15.6255 9.01517e-09 Final line search alpha, max atom move = 1 9.01517e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0996 | 1.0996 | 1.0996 | 0.0 | 69.55 Neigh | 0.29284 | 0.29284 | 0.29284 | 0.0 | 18.52 Comm | 0.064397 | 0.064397 | 0.064397 | 0.0 | 4.07 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.05 Other | | 0.1233 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 144 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774408 -1990.8896 -1990.8896 5525.2931 -1339.8825 289.20081 17626.561 -1990.8896 0 1774500 -1990.939 -1990.939 -40.392119 -9.2266981 -10.71943 -101.23023 -1990.939 0 1774600 -1990.9394 -1990.9394 5.8610568 28.81331 18.76277 -29.99291 -1990.9394 0 1774700 -1990.9394 -1990.9394 -34.451864 -31.598779 -29.667782 -42.089031 -1990.9394 0 1774800 -1990.9394 -1990.9394 -0.55983642 -0.1167132 -1.5354407 -0.027355349 -1990.9394 0 1774900 -1990.9394 -1990.9394 -0.33724604 2.6635857 -1.1684459 -2.5068779 -1990.9394 0 1775000 -1990.9394 -1990.9394 -0.12492121 -0.12766665 -0.14994919 -0.097147798 -1990.9394 0 1775100 -1990.9394 -1990.9394 -0.13951346 -0.28720456 -0.054991201 -0.076344617 -1990.9394 0 1775200 -1990.9394 -1990.9394 -0.44377552 -0.31403322 -0.54006875 -0.4772246 -1990.9394 0 1775300 -1990.9394 -1990.9394 -0.076250293 -0.088411352 -0.10941923 -0.030920299 -1990.9394 0 1775400 -1990.9394 -1990.9394 -0.0038351252 0.0014134835 0.013550816 -0.026469675 -1990.9394 0 1775500 -1990.9394 -1990.9394 -0.007043282 -0.0043103697 -0.0088596382 -0.0079598382 -1990.9394 0 1775600 -1990.9394 -1990.9394 3.4280253e-07 1.6609245e-06 6.294587e-07 -1.2619756e-06 -1990.9394 0 1775691 -1990.9394 -1990.9394 1.5927548e-08 2.6519636e-08 1.6940882e-08 4.3221274e-09 -1990.9394 0 Loop time of 3.59841 on 1 procs for 1283 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 = -1990.88961721 -1990.93941517 -1990.93941517 Force two-norm initial, final = 13.3599 3.70422e-11 Force max component initial, final = 12.7215 1.91469e-11 Final line search alpha, max atom move = 1 1.91469e-11 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8811 | 2.8811 | 2.8811 | 0.0 | 80.07 Neigh | 0.28119 | 0.28119 | 0.28119 | 0.0 | 7.81 Comm | 0.13574 | 0.13574 | 0.13574 | 0.0 | 3.77 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.01 Modify | 0.0034761 | 0.0034761 | 0.0034761 | 0.0 | 0.10 Other | | 0.2965 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 180 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775691 -1990.3818 -1990.3818 4045.0178 -1358.9226 69.400182 13424.576 -1990.3818 0 1775700 -1990.4049 -1990.4049 -2305.4585 978.0155 -8372.0825 477.69161 -1990.4049 0 1775800 -1990.4115 -1990.4115 -123.7463 -51.019462 -196.85472 -123.36472 -1990.4115 0 1775900 -1990.4116 -1990.4116 -28.301347 -134.10417 23.032839 26.167294 -1990.4116 0 1776000 -1990.4116 -1990.4116 2.6587753 5.8890363 0.76336432 1.3239253 -1990.4116 0 1776100 -1990.4116 -1990.4116 4.309971 7.2130533 -0.85222868 6.5690885 -1990.4116 0 1776200 -1990.4116 -1990.4116 1.0641324 6.1568468 -1.6637566 -1.3006928 -1990.4116 0 1776300 -1990.4116 -1990.4116 0.25423436 0.13378139 0.39407438 0.23484731 -1990.4116 0 1776384 -1990.4116 -1990.4116 0.11686337 0.083089039 0.14941045 0.11809061 -1990.4116 0 Loop time of 2.54356 on 1 procs for 693 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 = -1990.38184879 -1990.41157649 -1990.41157649 Force two-norm initial, final = 10.2014 0.000180918 Force max component initial, final = 9.69208 0.000107894 Final line search alpha, max atom move = 1 0.000107894 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8582 | 1.8582 | 1.8582 | 0.0 | 73.05 Neigh | 0.30313 | 0.30313 | 0.30313 | 0.0 | 11.92 Comm | 0.10643 | 0.10643 | 0.10643 | 0.0 | 4.18 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.03 Other | | 0.2748 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 178 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776384 -1990.0178 -1990.0178 2987.7389 -845.1055 102.52201 9705.8001 -1990.0178 0 1776400 -1990.031 -1990.031 341.52048 368.78707 265.53348 390.24088 -1990.031 0 1776500 -1990.0333 -1990.0333 207.11072 135.25327 72.966983 413.11192 -1990.0333 0 1776600 -1990.0334 -1990.0334 11.796291 12.994642 6.3096401 16.08459 -1990.0334 0 1776700 -1990.0334 -1990.0334 6.2781459 -0.76830156 0.38955327 19.213186 -1990.0334 0 1776800 -1990.0334 -1990.0334 0.19779182 0.36511366 -0.28828116 0.51654295 -1990.0334 0 1776900 -1990.0334 -1990.0334 -0.069258844 -0.090278182 -0.2463473 0.12884895 -1990.0334 0 1777000 -1990.0334 -1990.0334 -0.00020451282 -0.00057461191 0.00021958749 -0.00025851405 -1990.0334 0 1777025 -1990.0334 -1990.0334 0.00069610369 0.00032658272 0.0010375485 0.00072417987 -1990.0334 0 Loop time of 1.80366 on 1 procs for 641 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.01777953 -1990.03336124 -1990.03336124 Force two-norm initial, final = 7.36001 9.475e-07 Force max component initial, final = 7.00903 7.49393e-07 Final line search alpha, max atom move = 1 7.49393e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2205 | 1.2205 | 1.2205 | 0.0 | 67.67 Neigh | 0.386 | 0.386 | 0.386 | 0.0 | 21.40 Comm | 0.047745 | 0.047745 | 0.047745 | 0.0 | 2.65 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.04 Other | | 0.1485 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62458 ave 62458 max 62458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62458 Ave neighs/atom = 538.431 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777025 -1989.792 -1989.792 1831.6529 -609.90145 99.315926 6005.5442 -1989.792 0 1777100 -1989.7979 -1989.7979 -250.48107 -676.68758 135.47613 -210.23177 -1989.7979 0 1777200 -1989.798 -1989.798 -11.076941 3.7905671 -22.155018 -14.866371 -1989.798 0 1777300 -1989.798 -1989.798 -1.4310932 0.44478677 -5.2906795 0.55261302 -1989.798 0 1777400 -1989.798 -1989.798 -2.7686061 -4.0314734 2.9533092 -7.2276539 -1989.798 0 1777500 -1989.798 -1989.798 -0.45366133 -0.2947336 -0.087924519 -0.97832589 -1989.798 0 1777600 -1989.798 -1989.798 -0.26940252 -0.17491 -0.59766391 -0.035633639 -1989.798 0 1777700 -1989.798 -1989.798 -0.041720277 -0.0063939955 -0.056020283 -0.062746554 -1989.798 0 1777800 -1989.798 -1989.798 0.00034432225 0.0041420208 0.0071874143 -0.010296468 -1989.798 0 1777900 -1989.798 -1989.798 -8.0303456e-05 -1.9216352e-05 -6.300608e-05 -0.00015868794 -1989.798 0 1777925 -1989.798 -1989.798 3.7850312e-05 4.9628811e-05 1.7144613e-05 4.6777511e-05 -1989.798 0 Loop time of 1.57748 on 1 procs for 900 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 = -1989.79196658 -1989.79801735 -1989.79801735 Force two-norm initial, final = 4.55813 5.94263e-08 Force max component initial, final = 4.33771 3.58507e-08 Final line search alpha, max atom move = 1 3.58507e-08 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2626 | 1.2626 | 1.2626 | 0.0 | 80.04 Neigh | 0.12024 | 0.12024 | 0.12024 | 0.0 | 7.62 Comm | 0.056314 | 0.056314 | 0.056314 | 0.0 | 3.57 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.06 Other | | 0.1372 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62485 ave 62485 max 62485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62485 Ave neighs/atom = 538.664 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777925 -1989.702 -1989.702 741.90417 -194.30371 76.057949 2343.9583 -1989.702 0 1778000 -1989.703 -1989.703 -68.387574 -104.36961 -60.293064 -40.500045 -1989.703 0 1778100 -1989.703 -1989.703 -4.402295 -11.496055 -1.2258375 -0.48499309 -1989.703 0 1778200 -1989.703 -1989.703 -2.6444626 0.44663948 -6.4082852 -1.9717421 -1989.703 0 1778300 -1989.703 -1989.703 0.45841795 1.030582 -0.85045937 1.1951312 -1989.703 0 1778400 -1989.703 -1989.703 -0.030307152 -0.1791873 -0.012403787 0.10066963 -1989.703 0 1778500 -1989.703 -1989.703 -0.00037641565 -0.00057729861 -0.0010244843 0.00047253601 -1989.703 0 1778511 -1989.703 -1989.703 0.0011773195 0.00089655536 0.00092424837 0.0017111548 -1989.703 0 Loop time of 1.07428 on 1 procs for 586 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 = -1989.70199838 -1989.70297495 -1989.70297495 Force two-norm initial, final = 1.78102 2.30062e-06 Force max component initial, final = 1.69321 1.23609e-06 Final line search alpha, max atom move = 1 1.23609e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82913 | 0.82913 | 0.82913 | 0.0 | 77.18 Neigh | 0.11131 | 0.11131 | 0.11131 | 0.0 | 10.36 Comm | 0.037741 | 0.037741 | 0.037741 | 0.0 | 3.51 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.06 Other | | 0.09534 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62445 ave 62445 max 62445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62445 Ave neighs/atom = 538.319 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 : 1778511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778511 -1989.7471 -1989.7471 -223.64051 257.14425 24.115433 -952.18122 -1989.7471 0 1778600 -1989.7473 -1989.7473 2.7679812 0.58414855 -1.2698564 8.9896514 -1989.7473 0 1778700 -1989.7473 -1989.7473 -0.19431122 0.97896881 4.3901061 -5.9520086 -1989.7473 0 1778800 -1989.7473 -1989.7473 0.14860131 0.23521738 0.13420536 0.076381198 -1989.7473 0 1778900 -1989.7473 -1989.7473 0.020712033 0.008423226 0.017274333 0.036438541 -1989.7473 0 1779000 -1989.7473 -1989.7473 0.00021351645 0.00028311066 0.00062747673 -0.00027003804 -1989.7473 0 1779100 -1989.7473 -1989.7473 1.3929213e-06 3.4950019e-06 3.8922225e-06 -3.2084606e-06 -1989.7473 0 1779200 -1989.7473 -1989.7473 7.9006527e-08 2.2244284e-07 3.3057139e-07 -3.1599465e-07 -1989.7473 0 1779249 -1989.7473 -1989.7473 1.482293e-07 1.912784e-07 -3.5535023e-08 2.8894454e-07 -1989.7473 0 Loop time of 1.63725 on 1 procs for 738 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 = -1989.74707057 -1989.74725436 -1989.74725436 Force two-norm initial, final = 0.750015 3.40032e-10 Force max component initial, final = 0.687862 2.08736e-10 Final line search alpha, max atom move = 1 2.08736e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3534 | 1.3534 | 1.3534 | 0.0 | 82.66 Neigh | 0.083122 | 0.083122 | 0.083122 | 0.0 | 5.08 Comm | 0.053363 | 0.053363 | 0.053363 | 0.0 | 3.26 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.05 Other | | 0.1464 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62397 ave 62397 max 62397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62397 Ave neighs/atom = 537.905 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779249 -1989.9267 -1989.9267 -1429.8475 328.53265 -123.68196 -4494.3931 -1989.9267 0 1779300 -1989.9302 -1989.9302 -148.88518 -110.47415 -217.55758 -118.6238 -1989.9302 0 1779400 -1989.9303 -1989.9303 5.9557067 48.141904 10.53064 -40.805424 -1989.9303 0 1779500 -1989.9303 -1989.9303 0.51847656 13.975471 -5.8536457 -6.5663954 -1989.9303 0 1779600 -1989.9303 -1989.9303 -1.0239437 -1.0978267 -1.095838 -0.87816627 -1989.9303 0 1779700 -1989.9303 -1989.9303 -0.50779959 -0.46683508 -0.66652843 -0.39003525 -1989.9303 0 1779800 -1989.9303 -1989.9303 -0.010490902 0.026066823 -0.00074627267 -0.056793256 -1989.9303 0 1779900 -1989.9303 -1989.9303 0.036658325 0.031746553 -0.021745919 0.099974342 -1989.9303 0 1779957 -1989.9303 -1989.9303 0.0001211677 -0.0011729988 -0.00059494365 0.0021314456 -1989.9303 0 Loop time of 2.34016 on 1 procs for 708 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 = -1989.92671454 -1989.93028385 -1989.93028385 Force two-norm initial, final = 3.4036 5.57631e-06 Force max component initial, final = 3.24672 1.53974e-06 Final line search alpha, max atom move = 1 1.53974e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.758 | 1.758 | 1.758 | 0.0 | 75.12 Neigh | 0.21796 | 0.21796 | 0.21796 | 0.0 | 9.31 Comm | 0.15473 | 0.15473 | 0.15473 | 0.0 | 6.61 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.03 Other | | 0.2085 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 Neighbor list builds = 95 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779957 -1990.2434 -1990.2434 -2396.2922 741.68751 -121.80889 -7808.7551 -1990.2434 0 1780000 -1990.2538 -1990.2538 110.37256 582.28144 444.82276 -695.98653 -1990.2538 0 1780100 -1990.2544 -1990.2544 -18.819765 -1.9099246 -64.459683 9.9103116 -1990.2544 0 1780200 -1990.2544 -1990.2544 2.277431 2.7181577 2.7253903 1.3887449 -1990.2544 0 1780300 -1990.2544 -1990.2544 -8.8771397 -10.85658 -7.3703328 -8.4045062 -1990.2544 0 1780400 -1990.2544 -1990.2544 0.809315 0.21366642 1.9343311 0.27994746 -1990.2544 0 1780500 -1990.2544 -1990.2544 0.00051033751 0.0058160111 -0.0029640647 -0.0013209339 -1990.2544 0 1780600 -1990.2544 -1990.2544 -6.1841176e-05 -0.0008388249 0.0011482916 -0.00049499021 -1990.2544 0 1780659 -1990.2544 -1990.2544 -1.705571e-05 -2.1630948e-06 -1.0501041e-05 -3.8502995e-05 -1990.2544 0 Loop time of 2.46464 on 1 procs for 702 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.24338781 -1990.25438327 -1990.25438327 Force two-norm initial, final = 5.92294 3.76279e-08 Force max component initial, final = 5.64046 2.78116e-08 Final line search alpha, max atom move = 1 2.78116e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8533 | 1.8533 | 1.8533 | 0.0 | 75.20 Neigh | 0.30645 | 0.30645 | 0.30645 | 0.0 | 12.43 Comm | 0.079792 | 0.079792 | 0.079792 | 0.0 | 3.24 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.03 Other | | 0.2242 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62477 ave 62477 max 62477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62477 Ave neighs/atom = 538.595 Neighbor list builds = 158 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780659 -1990.7023 -1990.7023 -3403.1154 918.64668 -74.439583 -11053.553 -1990.7023 0 1780700 -1990.7236 -1990.7236 785.75198 879.46234 851.29172 626.50188 -1990.7236 0 1780800 -1990.7248 -1990.7248 -20.840708 31.775419 -210.85243 116.55489 -1990.7248 0 1780900 -1990.7248 -1990.7248 0.60922589 1.1699903 8.6580404 -8.000353 -1990.7248 0 1781000 -1990.7248 -1990.7248 10.364639 0.41801229 23.417196 7.2587078 -1990.7248 0 1781100 -1990.7248 -1990.7248 -1.2186666 -5.0037823 0.67014364 0.67763877 -1990.7248 0 1781200 -1990.7248 -1990.7248 -0.093852191 -0.089198042 -0.17709762 -0.015260915 -1990.7248 0 1781300 -1990.7248 -1990.7248 -0.0078365291 -0.0046474052 -0.009608124 -0.009254058 -1990.7248 0 1781400 -1990.7248 -1990.7248 -2.8357658e-05 -1.7275313e-05 -1.346967e-05 -5.4327992e-05 -1990.7248 0 1781403 -1990.7248 -1990.7248 4.828451e-08 8.7163559e-06 -7.8876734e-06 -6.8382906e-07 -1990.7248 0 Loop time of 2.70153 on 1 procs for 744 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 = -1990.70227257 -1990.72481689 -1990.72481689 Force two-norm initial, final = 8.37837 1.43016e-08 Force max component initial, final = 7.98297 6.29345e-09 Final line search alpha, max atom move = 1 6.29345e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9591 | 1.9591 | 1.9591 | 0.0 | 72.52 Neigh | 0.43175 | 0.43175 | 0.43175 | 0.0 | 15.98 Comm | 0.10788 | 0.10788 | 0.10788 | 0.0 | 3.99 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.03 Other | | 0.2017 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62477 ave 62477 max 62477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62477 Ave neighs/atom = 538.595 Neighbor list builds = 194 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781403 -1991.3097 -1991.3097 -4454.5411 1123.1633 -252.78503 -14234.002 -1991.3097 0 1781500 -1991.3479 -1991.3479 -108.17359 -233.04163 22.133039 -113.61218 -1991.3479 0 1781600 -1991.3481 -1991.3481 19.742096 126.98552 19.840891 -87.600123 -1991.3481 0 1781700 -1991.3481 -1991.3481 -1.9548714 -4.0107223 0.29928019 -2.1531722 -1991.3481 0 1781800 -1991.3481 -1991.3481 -1.7471758 -0.49289282 -0.43186659 -4.3167679 -1991.3481 0 1781900 -1991.3481 -1991.3481 -0.94991983 -1.6821226 0.38863405 -1.5562709 -1991.3481 0 1782000 -1991.3481 -1991.3481 -0.34279234 0.019224484 -0.75839141 -0.28921009 -1991.3481 0 1782100 -1991.3481 -1991.3481 -0.060946745 0.028084023 -0.031604084 -0.17932017 -1991.3481 0 1782200 -1991.3481 -1991.3481 0.002345644 0.0020431637 0.0024279637 0.0025658044 -1991.3481 0 1782300 -1991.3481 -1991.3481 1.0572333e-05 -7.8719043e-05 -5.4555734e-05 0.00016499178 -1991.3481 0 1782400 -1991.3481 -1991.3481 -2.6610687e-07 -2.0076187e-06 3.6612144e-08 1.172686e-06 -1991.3481 0 1782461 -1991.3481 -1991.3481 -2.3042978e-07 2.9651373e-07 -3.6158455e-07 -6.2621852e-07 -1991.3481 0 Loop time of 3.5536 on 1 procs for 1058 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 = -1991.30966732 -1991.34812188 -1991.34812188 Force two-norm initial, final = 10.7922 5.84034e-10 Force max component initial, final = 10.2775 4.52153e-10 Final line search alpha, max atom move = 1 4.52153e-10 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6543 | 2.6543 | 2.6543 | 0.0 | 74.69 Neigh | 0.34916 | 0.34916 | 0.34916 | 0.0 | 9.83 Comm | 0.19951 | 0.19951 | 0.19951 | 0.0 | 5.61 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.01194 | 0.01194 | 0.01194 | 0.0 | 0.34 Other | | 0.3384 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 Neighbor list builds = 162 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782461 -1992.0734 -1992.0734 -5463.7648 1224.4921 -249.41809 -17366.369 -1992.0734 0 1782500 -1992.128 -1992.128 -338.81707 582.33706 -592.55038 -1006.2379 -1992.128 0 1782600 -1992.1317 -1992.1317 -38.576297 -59.53368 24.874218 -81.069428 -1992.1317 0 1782700 -1992.1317 -1992.1317 -9.9954561 -10.405167 -18.736753 -0.84444822 -1992.1317 0 1782800 -1992.1317 -1992.1317 1.8525346 0.22080635 3.5427782 1.7940193 -1992.1317 0 1782900 -1992.1317 -1992.1317 0.572397 0.66081045 1.0974438 -0.041063211 -1992.1317 0 1783000 -1992.1317 -1992.1317 0.25149414 0.045188656 0.47091488 0.23837888 -1992.1317 0 1783100 -1992.1317 -1992.1317 0.092120173 -0.31265392 0.065051292 0.52396314 -1992.1317 0 1783200 -1992.1317 -1992.1317 0.003231818 0.078997986 -0.02057823 -0.048724302 -1992.1317 0 1783300 -1992.1317 -1992.1317 0.0025189182 0.0027663993 0.011777045 -0.0069866899 -1992.1317 0 1783400 -1992.1317 -1992.1317 -1.2119218e-06 -3.0721369e-06 4.3794441e-06 -4.9430725e-06 -1992.1317 0 1783500 -1992.1317 -1992.1317 1.1624007e-07 4.2992805e-07 -4.9463162e-07 4.1342377e-07 -1992.1317 0 1783551 -1992.1317 -1992.1317 1.4756766e-07 1.6591805e-08 1.8990118e-08 4.0712104e-07 -1992.1317 0 Loop time of 3.63348 on 1 procs for 1090 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 = -1992.07337292 -1992.13172524 -1992.13172524 Force two-norm initial, final = 13.1639 3.19025e-10 Force max component initial, final = 12.5354 2.93868e-10 Final line search alpha, max atom move = 1 2.93868e-10 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7423 | 2.7423 | 2.7423 | 0.0 | 75.47 Neigh | 0.35075 | 0.35075 | 0.35075 | 0.0 | 9.65 Comm | 0.19983 | 0.19983 | 0.19983 | 0.0 | 5.50 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 0.03 Other | | 0.3392 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 181 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783551 -1992.9995 -1992.9995 -6530.8701 1169.2337 -254.81609 -20507.028 -1992.9995 0 1783600 -1993.0784 -1993.0784 -441.59966 -5.9558662 39.839434 -1358.6825 -1993.0784 0 1783700 -1993.0821 -1993.0821 -10.26205 -165.86963 8.139204 126.94427 -1993.0821 0 1783800 -1993.0822 -1993.0822 21.11587 42.323548 -9.5933044 30.617365 -1993.0822 0 1783900 -1993.0822 -1993.0822 -1.9650187 -3.8732736 -2.0080702 -0.01371226 -1993.0822 0 1784000 -1993.0822 -1993.0822 0.44861388 0.43362295 0.75286558 0.15935312 -1993.0822 0 1784100 -1993.0822 -1993.0822 -0.22527115 -0.30958071 -0.017777723 -0.34845503 -1993.0822 0 1784137 -1993.0822 -1993.0822 0.12032464 0.26067769 -0.22982159 0.33011783 -1993.0822 0 Loop time of 1.84051 on 1 procs for 586 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.99952601 -1993.08217734 -1993.08217734 Force two-norm initial, final = 15.5321 0.000357224 Force max component initial, final = 14.7969 0.000238199 Final line search alpha, max atom move = 1 0.000238199 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2399 | 1.2399 | 1.2399 | 0.0 | 67.37 Neigh | 0.37844 | 0.37844 | 0.37844 | 0.0 | 20.56 Comm | 0.062161 | 0.062161 | 0.062161 | 0.0 | 3.38 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.04 Other | | 0.1593 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62573 ave 62573 max 62573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62573 Ave neighs/atom = 539.422 Neighbor list builds = 212 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784137 -1994.093 -1994.093 -7570.366 1013.6062 -325.96711 -23398.737 -1994.093 0 1784200 -1994.2007 -1994.2007 19.349994 -919.57446 -801.05885 1778.6833 -1994.2007 0 1784300 -1994.203 -1994.203 53.5894 61.647809 82.513106 16.607283 -1994.203 0 1784400 -1994.203 -1994.203 -0.42515284 40.775314 -26.368692 -15.68208 -1994.203 0 1784500 -1994.203 -1994.203 -5.8813089 -21.856466 5.921402 -1.7088623 -1994.203 0 1784600 -1994.203 -1994.203 -1.8777325 -2.7537593 -2.9381758 0.058737514 -1994.203 0 1784700 -1994.203 -1994.203 0.8957649 1.5881571 0.86985157 0.22928605 -1994.203 0 1784800 -1994.203 -1994.203 0.41843576 -0.0049260188 1.6917936 -0.43156031 -1994.203 0 1784900 -1994.203 -1994.203 -0.00018264802 0.0089179458 -0.0037071834 -0.0057587065 -1994.203 0 1785000 -1994.203 -1994.203 -0.0035848942 -0.0056196161 -0.0031858491 -0.0019492174 -1994.203 0 1785100 -1994.203 -1994.203 -7.9367648e-05 -1.5273969e-05 -0.00014423721 -7.8591763e-05 -1994.203 0 1785200 -1994.203 -1994.203 3.3660486e-07 1.2076351e-06 -4.2963986e-08 -1.5485657e-07 -1994.203 0 1785219 -1994.203 -1994.203 1.7814175e-07 -4.5031678e-07 1.4029079e-07 8.4445124e-07 -1994.203 0 Loop time of 3.64923 on 1 procs for 1082 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 = -1994.09295153 -1994.20304641 -1994.20304641 Force two-norm initial, final = 17.7199 7.189e-10 Force max component initial, final = 16.8761 6.09056e-10 Final line search alpha, max atom move = 1 6.09056e-10 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7456 | 2.7456 | 2.7456 | 0.0 | 75.24 Neigh | 0.36894 | 0.36894 | 0.36894 | 0.0 | 10.11 Comm | 0.1487 | 0.1487 | 0.1487 | 0.0 | 4.07 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.01 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.03 Other | | 0.3845 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62573 ave 62573 max 62573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62573 Ave neighs/atom = 539.422 Neighbor list builds = 192 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785219 -1995.353 -1995.353 -8496.5349 722.69548 -113.5676 -26098.732 -1995.353 0 1785300 -1995.4895 -1995.4895 -1245.7379 -1281.62 -220.3864 -2235.2074 -1995.4895 0 1785400 -1995.4916 -1995.4916 -28.254775 27.745863 -115.00068 2.4904962 -1995.4916 0 1785500 -1995.4917 -1995.4917 -3.8112055 -0.50938499 -3.2798141 -7.6444174 -1995.4917 0 1785600 -1995.4917 -1995.4917 -3.8923033 -0.27876269 -6.7343874 -4.6637598 -1995.4917 0 1785700 -1995.4917 -1995.4917 0.73375586 3.6752278 -1.1898129 -0.2841473 -1995.4917 0 1785800 -1995.4917 -1995.4917 -0.094189631 0.15499858 -0.17897355 -0.25859393 -1995.4917 0 1785900 -1995.4917 -1995.4917 0.062425417 0.28769386 -0.041728408 -0.058689202 -1995.4917 0 1786000 -1995.4917 -1995.4917 -0.0035960718 -0.0039020534 -0.0057631099 -0.001123052 -1995.4917 0 1786005 -1995.4917 -1995.4917 -0.080416632 -0.071966622 -0.096756971 -0.072526304 -1995.4917 0 Loop time of 2.46132 on 1 procs for 786 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.3529524 -1995.49166218 -1995.49166218 Force two-norm initial, final = 19.7544 0.000101674 Force max component initial, final = 18.814 6.97156e-05 Final line search alpha, max atom move = 1 6.97156e-05 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6842 | 1.6842 | 1.6842 | 0.0 | 68.43 Neigh | 0.43511 | 0.43511 | 0.43511 | 0.0 | 17.68 Comm | 0.10018 | 0.10018 | 0.10018 | 0.0 | 4.07 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.03 Other | | 0.2408 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 202 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786005 -1996.7627 -1996.7627 -9217.2634 223.32555 17.789113 -27892.905 -1996.7627 0 1786100 -1996.9248 -1996.9248 76.067362 15.496916 115.57434 97.130836 -1996.9248 0 1786200 -1996.9266 -1996.9266 -23.521039 -85.539114 0.0044566404 14.971541 -1996.9266 0 1786300 -1996.9266 -1996.9266 -2.5414266 -18.159313 1.4678495 9.0671839 -1996.9266 0 1786400 -1996.9266 -1996.9266 1.5507391 3.5245622 0.67881613 0.44883913 -1996.9266 0 1786500 -1996.9266 -1996.9266 0.015944441 -1.2110242 0.7448357 0.51402185 -1996.9266 0 1786600 -1996.9266 -1996.9266 -0.16663357 -0.41391577 -0.10466837 0.018683448 -1996.9266 0 1786700 -1996.9266 -1996.9266 -0.058374803 0.14628076 -0.14709423 -0.17431093 -1996.9266 0 1786800 -1996.9266 -1996.9266 -0.0019823441 -0.0010004548 -0.0024587381 -0.0024878395 -1996.9266 0 1786900 -1996.9266 -1996.9266 -2.6992327e-05 2.7918228e-05 -2.7502098e-05 -8.1393111e-05 -1996.9266 0 1787000 -1996.9266 -1996.9266 -7.7294906e-07 -2.1113434e-06 1.9025607e-07 -3.9775988e-07 -1996.9266 0 1787007 -1996.9266 -1996.9266 2.0428909e-08 -9.9046442e-08 8.2858332e-08 7.7474837e-08 -1996.9266 0 Loop time of 2.82524 on 1 procs for 1002 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 = -1996.76269706 -1996.92660284 -1996.92660284 Force two-norm initial, final = 21.1322 1.78335e-10 Force max component initial, final = 20.0963 7.13113e-11 Final line search alpha, max atom move = 1 7.13113e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2156 | 2.2156 | 2.2156 | 0.0 | 78.42 Neigh | 0.21779 | 0.21779 | 0.21779 | 0.0 | 7.71 Comm | 0.13694 | 0.13694 | 0.13694 | 0.0 | 4.85 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.04 Other | | 0.2536 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 142 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787007 -1998.278 -1998.278 -9626.3816 -640.01562 453.22646 -28692.356 -1998.278 0 1787100 -1998.454 -1998.454 851.06891 1564.2945 1219.8627 -230.95046 -1998.454 0 1787200 -1998.4556 -1998.4556 2.3456567 -27.180155 13.124405 21.09272 -1998.4556 0 1787300 -1998.4557 -1998.4557 -7.5179568 11.549664 -3.8091019 -30.294433 -1998.4557 0 1787400 -1998.4557 -1998.4557 -11.836202 -41.255699 -15.042979 20.790073 -1998.4557 0 1787500 -1998.4557 -1998.4557 -1.1529841 -1.4889938 -1.5408995 -0.42905907 -1998.4557 0 1787600 -1998.4557 -1998.4557 -0.00011256141 -0.0042041865 0.0015494704 0.0023170318 -1998.4557 0 1787700 -1998.4557 -1998.4557 0.00010385482 -4.5579635e-05 4.6022732e-05 0.00031112137 -1998.4557 0 1787800 -1998.4557 -1998.4557 -3.9896955e-07 1.7550259e-06 -1.6842945e-06 -1.2676401e-06 -1998.4557 0 1787900 -1998.4557 -1998.4557 1.7168114e-07 1.8278223e-07 1.6967177e-07 1.6258941e-07 -1998.4557 0 1787937 -1998.4557 -1998.4557 2.3012059e-08 1.163196e-07 1.6224219e-08 -6.3507641e-08 -1998.4557 0 Loop time of 3.235 on 1 procs for 930 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 = -1998.27804521 -1998.4556749 -1998.4556749 Force two-norm initial, final = 21.7718 1.13533e-10 Force max component initial, final = 20.6602 8.36977e-11 Final line search alpha, max atom move = 1 8.36977e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3386 | 2.3386 | 2.3386 | 0.0 | 72.29 Neigh | 0.41832 | 0.41832 | 0.41832 | 0.0 | 12.93 Comm | 0.1337 | 0.1337 | 0.1337 | 0.0 | 4.13 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.03 Other | | 0.3431 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 196 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787937 -1999.8108 -1999.8108 -9578.6476 -1772.9686 968.18652 -27931.161 -1999.8108 0 1788000 -1999.9751 -1999.9751 -226.79524 -2359.8446 1773.6247 -94.165898 -1999.9751 0 1788100 -1999.9819 -1999.9819 10.004294 20.030251 40.877454 -30.894824 -1999.9819 0 1788200 -1999.9819 -1999.9819 -8.7352702 -8.5326279 -11.813523 -5.8596599 -1999.9819 0 1788300 -1999.9819 -1999.9819 -10.858506 -10.6725 -18.56577 -3.3372482 -1999.9819 0 1788400 -1999.9819 -1999.9819 -2.519249 -1.778671 -4.4670404 -1.3120355 -1999.9819 0 1788500 -1999.9819 -1999.9819 0.6527464 1.6062933 1.3590621 -1.0071162 -1999.9819 0 1788600 -1999.9819 -1999.9819 -0.25616899 0.76164366 -1.0044906 -0.52566001 -1999.9819 0 1788700 -1999.9819 -1999.9819 0.062699565 0.17570175 -0.1152179 0.12761484 -1999.9819 0 1788800 -1999.9819 -1999.9819 0.01313868 0.011931929 0.018198819 0.0092852913 -1999.9819 0 1788900 -1999.9819 -1999.9819 0.00012135393 0.00019186276 9.9703197e-05 7.2495834e-05 -1999.9819 0 1789000 -1999.9819 -1999.9819 -9.0904194e-07 -1.2624767e-05 1.0192044e-05 -2.9440295e-07 -1999.9819 0 1789100 -1999.9819 -1999.9819 8.9360187e-07 1.3407655e-06 8.5542316e-07 4.8461697e-07 -1999.9819 0 1789200 -1999.9819 -1999.9819 1.0445632e-07 1.5545016e-07 1.0292471e-07 5.4994072e-08 -1999.9819 0 1789243 -1999.9819 -1999.9819 -2.0089792e-08 1.2848641e-07 -1.1769581e-07 -7.1059975e-08 -1999.9819 0 Loop time of 4.41116 on 1 procs for 1306 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 = -1999.81076272 -1999.98193798 -1999.98193798 Force two-norm initial, final = 21.2585 1.47922e-10 Force max component initial, final = 20.1002 9.24013e-11 Final line search alpha, max atom move = 1 9.24013e-11 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4085 | 3.4085 | 3.4085 | 0.0 | 77.27 Neigh | 0.4193 | 0.4193 | 0.4193 | 0.0 | 9.51 Comm | 0.15658 | 0.15658 | 0.15658 | 0.0 | 3.55 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.01 Modify | 0.0016651 | 0.0016651 | 0.0016651 | 0.0 | 0.04 Other | | 0.4248 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 212 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789243 -2001.2198 -2001.2198 -8722.5979 -3073.0211 1840.0299 -24934.803 -2001.2198 0 1789300 -2001.3478 -2001.3478 -1923.807 -479.62623 -3598.7958 -1692.9991 -2001.3478 0 1789400 -2001.3549 -2001.3549 62.311724 118.82786 3.2219372 64.885377 -2001.3549 0 1789500 -2001.3552 -2001.3552 -8.1308977 -22.568472 -6.02214 4.1979189 -2001.3552 0 1789600 -2001.3552 -2001.3552 2.912911 1.2528261 5.4161633 2.0697436 -2001.3552 0 1789700 -2001.3552 -2001.3552 1.6891001 -0.69591532 2.0879866 3.6752289 -2001.3552 0 1789800 -2001.3552 -2001.3552 0.0077953643 -0.09468884 -0.14418296 0.2622579 -2001.3552 0 1789900 -2001.3552 -2001.3552 0.018996102 0.11006378 0.021729879 -0.074805349 -2001.3552 0 1790000 -2001.3552 -2001.3552 -0.0021831048 -0.0015818857 -0.0025308564 -0.0024365722 -2001.3552 0 1790100 -2001.3552 -2001.3552 2.6511126e-05 0.00033408117 -0.00030147065 4.6922852e-05 -2001.3552 0 1790188 -2001.3552 -2001.3552 -1.8874796e-05 -1.538965e-05 -1.476679e-05 -2.6467947e-05 -2001.3552 0 Loop time of 3.43912 on 1 procs for 945 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 = -2001.21978657 -2001.3551828 -2001.3551828 Force two-norm initial, final = 19.1149 2.45516e-08 Force max component initial, final = 17.9339 1.90385e-08 Final line search alpha, max atom move = 1 1.90385e-08 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5086 | 2.5086 | 2.5086 | 0.0 | 72.94 Neigh | 0.52133 | 0.52133 | 0.52133 | 0.0 | 15.16 Comm | 0.15077 | 0.15077 | 0.15077 | 0.0 | 4.38 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.016253 | 0.016253 | 0.016253 | 0.0 | 0.47 Other | | 0.2419 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 222 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790188 -2002.3109 -2002.3109 -6639.582 -4321.7972 2966.9291 -18563.878 -2002.3109 0 1790200 -2002.3707 -2002.3707 -114.37518 2422.5076 -2296.1201 -469.51306 -2002.3707 0 1790300 -2002.3856 -2002.3856 -47.004239 -86.298388 16.670472 -71.384802 -2002.3856 0 1790400 -2002.3862 -2002.3862 4.572227 2.4623403 22.302041 -11.0477 -2002.3862 0 1790500 -2002.3862 -2002.3862 -14.690726 -39.771198 25.271642 -29.572623 -2002.3862 0 1790600 -2002.3862 -2002.3862 1.9437378 2.4223438 2.0414329 1.3674366 -2002.3862 0 1790700 -2002.3862 -2002.3862 0.40137452 1.2069088 -0.15953145 0.15674616 -2002.3862 0 1790760 -2002.3862 -2002.3862 -0.0084708819 0.22473436 0.16660321 -0.41675021 -2002.3862 0 Loop time of 2.1167 on 1 procs for 572 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 = -2002.31085819 -2002.38621837 -2002.38621837 Force two-norm initial, final = 14.6219 0.000384853 Force max component initial, final = 13.3453 0.000299623 Final line search alpha, max atom move = 1 0.000299623 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5436 | 1.5436 | 1.5436 | 0.0 | 72.93 Neigh | 0.30684 | 0.30684 | 0.30684 | 0.0 | 14.50 Comm | 0.078003 | 0.078003 | 0.078003 | 0.0 | 3.69 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.03 Other | | 0.1874 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 154 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790760 -2002.8997 -2002.8997 -3695.3037 -5603.9134 4340.1456 -9822.1432 -2002.8997 0 1790800 -2002.919 -2002.919 93.957617 57.134103 12.879649 211.8591 -2002.919 0 1790900 -2002.9204 -2002.9204 -9.9984997 -13.050481 -13.096934 -3.8480835 -2002.9204 0 1791000 -2002.9204 -2002.9204 -9.4158587 10.366319 -24.033603 -14.580292 -2002.9204 0 1791100 -2002.9204 -2002.9204 0.74717518 2.6183626 1.422163 -1.7990001 -2002.9204 0 1791200 -2002.9204 -2002.9204 -0.49542119 -0.82711698 -0.77706612 0.11791952 -2002.9204 0 1791300 -2002.9204 -2002.9204 -0.098908342 0.055572006 0.29907843 -0.65137547 -2002.9204 0 1791400 -2002.9204 -2002.9204 0.32454743 0.40792811 0.70578373 -0.14006956 -2002.9204 0 1791500 -2002.9204 -2002.9204 -0.10969694 0.37009541 -0.57180597 -0.12738025 -2002.9204 0 1791600 -2002.9204 -2002.9204 -0.00077128737 -0.0030003465 0.00011794418 0.0005685402 -2002.9204 0 1791700 -2002.9204 -2002.9204 -2.0583852e-05 3.1077774e-05 4.9738073e-05 -0.0001425674 -2002.9204 0 1791722 -2002.9204 -2002.9204 -1.842527e-06 8.6096033e-06 2.6492979e-05 -4.0630163e-05 -2002.9204 0 Loop time of 3.18679 on 1 procs for 962 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 = -2002.89974849 -2002.92041358 -2002.92041358 Force two-norm initial, final = 9.04434 3.79593e-08 Force max component initial, final = 7.05861 2.91998e-08 Final line search alpha, max atom move = 1 2.91998e-08 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3901 | 2.3901 | 2.3901 | 0.0 | 75.00 Neigh | 0.37562 | 0.37562 | 0.37562 | 0.0 | 11.79 Comm | 0.14126 | 0.14126 | 0.14126 | 0.0 | 4.43 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.03 Other | | 0.2785 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62770 ave 62770 max 62770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62770 Ave neighs/atom = 541.121 Neighbor list builds = 139 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 : 1791722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791722 -2002.9211 -2002.9211 -319.34592 -6148.0788 5554.941 -364.89996 -2002.9211 0 1791800 -2002.922 -2002.922 -0.6428434 -1.1181873 0.30722 -1.1175629 -2002.922 0 1791900 -2002.922 -2002.922 -0.25947717 -0.48333652 -0.51253792 0.21744294 -2002.922 0 1792000 -2002.922 -2002.922 -0.0033937999 0.0094889166 -0.0074575077 -0.012212809 -2002.922 0 1792100 -2002.922 -2002.922 -9.0129395e-05 -0.00010294151 -7.823328e-05 -8.9213392e-05 -2002.922 0 1792198 -2002.922 -2002.922 -2.0351526e-08 3.4893621e-08 -3.4186536e-08 -6.1761663e-08 -2002.922 0 Loop time of 1.50789 on 1 procs for 476 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.92112632 -2002.92198586 -2002.92198586 Force two-norm initial, final = 5.9594 7.91919e-11 Force max component initial, final = 4.41748 4.43762e-11 Final line search alpha, max atom move = 1 4.43762e-11 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3248 | 1.3248 | 1.3248 | 0.0 | 87.86 Neigh | 0.028809 | 0.028809 | 0.028809 | 0.0 | 1.91 Comm | 0.05021 | 0.05021 | 0.05021 | 0.0 | 3.33 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.03 Other | | 0.1035 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792198 -2002.4744 -2002.4744 3069.7178 -5868.8147 6345.9845 8731.9834 -2002.4744 0 1792200 -2002.4763 -2002.4763 203.86685 1855.8959 71.122794 -1315.4181 -2002.4763 0 1792300 -2002.4898 -2002.4898 -288.23835 -272.48998 -443.75635 -148.4687 -2002.4898 0 1792400 -2002.49 -2002.49 -1.0838901 1.3781307 -4.6619939 0.03219282 -2002.49 0 1792500 -2002.49 -2002.49 15.318978 4.7522711 19.488614 21.71605 -2002.49 0 1792600 -2002.49 -2002.49 0.20326952 0.62059072 -1.0224032 1.011621 -2002.49 0 1792700 -2002.49 -2002.49 0.008353914 0.0069219224 0.007769153 0.010370667 -2002.49 0 1792800 -2002.49 -2002.49 0.0085257069 0.0054706794 0.0016550387 0.018451403 -2002.49 0 1792900 -2002.49 -2002.49 1.5698247e-05 4.5856728e-05 2.640805e-05 -2.5170037e-05 -2002.49 0 1793000 -2002.49 -2002.49 -1.0972298e-07 2.4686054e-07 1.6461402e-08 -5.9249088e-07 -2002.49 0 1793019 -2002.49 -2002.49 3.0809755e-07 4.3567905e-07 1.555687e-07 3.3304489e-07 -2002.49 0 Loop time of 2.92141 on 1 procs for 821 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.47441953 -2002.48996963 -2002.48996963 Force two-norm initial, final = 9.09656 4.12469e-10 Force max component initial, final = 6.27396 3.13153e-10 Final line search alpha, max atom move = 1 3.13153e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1618 | 2.1618 | 2.1618 | 0.0 | 74.00 Neigh | 0.27545 | 0.27545 | 0.27545 | 0.0 | 9.43 Comm | 0.12517 | 0.12517 | 0.12517 | 0.0 | 4.28 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.03 Other | | 0.3579 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 129 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 : 1793019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793019 -2003.1086 -2003.1086 -4408.302 -881.09383 -388.97269 -11954.84 -2003.1086 0 1793100 -2003.1378 -2003.1378 -1263.8364 -774.36592 -1009.1285 -2008.0148 -2003.1378 0 1793200 -2003.1385 -2003.1385 17.42466 41.609521 -30.569398 41.233856 -2003.1385 0 1793300 -2003.1385 -2003.1385 -2.8304291 -7.3114841 -1.8140355 0.63423219 -2003.1385 0 1793400 -2003.1385 -2003.1385 -3.4817591 3.2413531 -7.9635141 -5.7231164 -2003.1385 0 1793500 -2003.1385 -2003.1385 0.17562137 0.85877618 -0.98329928 0.65138723 -2003.1385 0 1793572 -2003.1385 -2003.1385 -0.017138183 0.20862974 -0.083578701 -0.17646559 -2003.1385 0 Loop time of 2.20199 on 1 procs for 553 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.10862576 -2003.13852667 -2003.13852667 Force two-norm initial, final = 9.11663 0.000209542 Force max component initial, final = 8.59081 0.000149889 Final line search alpha, max atom move = 1 0.000149889 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4965 | 1.4965 | 1.4965 | 0.0 | 67.96 Neigh | 0.43967 | 0.43967 | 0.43967 | 0.0 | 19.97 Comm | 0.090484 | 0.090484 | 0.090484 | 0.0 | 4.11 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.03 Other | | 0.1746 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 216 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793572 -2002.5029 -2002.5029 4284.0454 -5984.5644 6885.5467 11951.154 -2002.5029 0 1793600 -2002.5292 -2002.5292 -859.23751 -2691.8597 -2328.304 2442.4511 -2002.5292 0 1793700 -2002.5315 -2002.5315 15.566507 5.2807362 18.247149 23.171637 -2002.5315 0 1793800 -2002.5316 -2002.5316 3.3690394 4.6734554 -5.0999113 10.533574 -2002.5316 0 1793900 -2002.5316 -2002.5316 0.96081467 0.76571876 2.7030967 -0.58637141 -2002.5316 0 1794000 -2002.5316 -2002.5316 0.0012126747 0.0012676437 0.0027560081 -0.00038562784 -2002.5316 0 1794100 -2002.5316 -2002.5316 0.0021574348 -0.0016551999 0.00092997392 0.0071975303 -2002.5316 0 1794200 -2002.5316 -2002.5316 5.478753e-06 5.04115e-05 -2.7375262e-05 -6.5999786e-06 -2002.5316 0 1794243 -2002.5316 -2002.5316 -5.0240295e-06 -3.8448017e-06 -8.8898257e-06 -2.337461e-06 -2002.5316 0 Loop time of 2.4055 on 1 procs for 671 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.50288279 -2002.53155443 -2002.53155443 Force two-norm initial, final = 11.2269 1.31242e-08 Force max component initial, final = 8.58632 6.38709e-09 Final line search alpha, max atom move = 1 6.38709e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8118 | 1.8118 | 1.8118 | 0.0 | 75.32 Neigh | 0.30954 | 0.30954 | 0.30954 | 0.0 | 12.87 Comm | 0.11159 | 0.11159 | 0.11159 | 0.0 | 4.64 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.03 Other | | 0.1717 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 156 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794243 -2001.7457 -2001.7457 5571.8577 -5073.1031 6521.7146 15266.962 -2001.7457 0 1794300 -2001.7872 -2001.7872 93.954204 -45.973023 73.9099 253.92574 -2001.7872 0 1794400 -2001.7887 -2001.7887 -19.593999 16.777748 -100.25387 24.694127 -2001.7887 0 1794500 -2001.7887 -2001.7887 1.8746166 -2.8434724 6.246091 2.2212314 -2001.7887 0 1794600 -2001.7887 -2001.7887 -2.5674727 -3.6154668 7.295416 -11.382367 -2001.7887 0 1794700 -2001.7887 -2001.7887 0.99149629 1.0736525 0.7468033 1.1540331 -2001.7887 0 1794800 -2001.7887 -2001.7887 -0.0076253222 0.0020707239 -0.0049476226 -0.019999068 -2001.7887 0 1794900 -2001.7887 -2001.7887 -0.0029561138 -0.0023570789 -0.0044740995 -0.0020371631 -2001.7887 0 1795000 -2001.7887 -2001.7887 7.0713184e-07 -2.9358718e-06 1.8492035e-05 -1.3434768e-05 -2001.7887 0 1795033 -2001.7887 -2001.7887 -7.4913664e-07 -1.390261e-06 1.2873007e-06 -2.1444497e-06 -2001.7887 0 Loop time of 2.87042 on 1 procs for 790 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.74572312 -2001.7886772 -2001.7886772 Force two-norm initial, final = 13.0364 2.22236e-09 Force max component initial, final = 10.9707 1.54089e-09 Final line search alpha, max atom move = 1 1.54089e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0808 | 2.0808 | 2.0808 | 0.0 | 72.49 Neigh | 0.42762 | 0.42762 | 0.42762 | 0.0 | 14.90 Comm | 0.068098 | 0.068098 | 0.068098 | 0.0 | 2.37 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.03 Other | | 0.2929 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 172 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795033 -2000.9997 -2000.9997 5609.1339 -4216.6563 5654.7677 15389.29 -2000.9997 0 1795100 -2001.041 -2001.041 -386.27144 146.44924 -26.620008 -1278.6436 -2001.041 0 1795200 -2001.0428 -2001.0428 -6.3719574 -5.5580326 5.0989739 -18.656813 -2001.0428 0 1795300 -2001.0428 -2001.0428 4.0253366 5.1913683 2.8232846 4.0613567 -2001.0428 0 1795400 -2001.0428 -2001.0428 0.01164156 -4.227385 5.825323 -1.5630133 -2001.0428 0 1795500 -2001.0428 -2001.0428 0.2088099 -0.22818137 0.48180705 0.37280403 -2001.0428 0 1795600 -2001.0428 -2001.0428 -0.59325086 -0.44848502 -1.2547302 -0.07653737 -2001.0428 0 1795700 -2001.0428 -2001.0428 0.023400433 0.29102479 -0.17341743 -0.04740606 -2001.0428 0 1795800 -2001.0428 -2001.0428 0.024598126 0.010691585 0.082625682 -0.019522889 -2001.0428 0 1795877 -2001.0428 -2001.0428 -0.0021001594 -0.0030221992 -0.0031276075 -0.00015067152 -2001.0428 0 Loop time of 2.87801 on 1 procs for 844 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.99967824 -2001.04284539 -2001.04284539 Force two-norm initial, final = 12.7508 3.15597e-06 Force max component initial, final = 11.0614 2.24844e-06 Final line search alpha, max atom move = 1 2.24844e-06 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2466 | 2.2466 | 2.2466 | 0.0 | 78.06 Neigh | 0.26647 | 0.26647 | 0.26647 | 0.0 | 9.26 Comm | 0.092019 | 0.092019 | 0.092019 | 0.0 | 3.20 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.03 Other | | 0.2719 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 138 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 : 1795877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795877 -2000.3444 -2000.3444 4913.8531 -3401.2005 4575.3974 13567.362 -2000.3444 0 1795900 -2000.3752 -2000.3752 228.64579 291.43709 312.22255 82.277738 -2000.3752 0 1796000 -2000.3785 -2000.3785 40.159958 61.225692 -28.508192 87.762373 -2000.3785 0 1796100 -2000.3786 -2000.3786 -5.8753628 -4.1047098 -12.755562 -0.76581692 -2000.3786 0 1796200 -2000.3786 -2000.3786 -0.42025591 17.239868 -11.237927 -7.2627088 -2000.3786 0 1796300 -2000.3786 -2000.3786 -0.2938903 2.8105674 -3.3061564 -0.38608192 -2000.3786 0 1796400 -2000.3786 -2000.3786 -0.073641082 1.2822111 -1.622561 0.11942674 -2000.3786 0 1796500 -2000.3786 -2000.3786 0.16336887 1.2113154 -0.9524409 0.23123213 -2000.3786 0 1796600 -2000.3786 -2000.3786 0.018424791 0.17686701 0.022067978 -0.14366062 -2000.3786 0 1796700 -2000.3786 -2000.3786 -0.36019121 -0.67522255 -0.35607089 -0.049280179 -2000.3786 0 1796800 -2000.3786 -2000.3786 -0.0080165784 0.016934895 -0.11322057 0.072235939 -2000.3786 0 1796900 -2000.3786 -2000.3786 0.053146003 0.033282849 -0.018923463 0.14507862 -2000.3786 0 1797000 -2000.3786 -2000.3786 -0.00055459782 -0.0018630848 0.00031229145 -0.00011300005 -2000.3786 0 1797100 -2000.3786 -2000.3786 -8.4415354e-06 7.5346159e-05 9.4949041e-05 -0.00019561981 -2000.3786 0 1797200 -2000.3786 -2000.3786 -2.8098645e-07 3.7496318e-06 -6.6698219e-06 2.0772307e-06 -2000.3786 0 1797300 -2000.3786 -2000.3786 -5.8488989e-08 -1.1307409e-07 3.906166e-08 -1.0145454e-07 -2000.3786 0 1797334 -2000.3786 -2000.3786 3.5093888e-08 5.3871767e-08 3.7284283e-08 1.4125614e-08 -2000.3786 0 Loop time of 5.12941 on 1 procs for 1457 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.34439729 -2000.37858802 -2000.37858802 Force two-norm initial, final = 11.1073 5.99217e-11 Force max component initial, final = 9.75436 3.87444e-11 Final line search alpha, max atom move = 1 3.87444e-11 Iterations, force evaluations = 1457 2914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9716 | 3.9716 | 3.9716 | 0.0 | 77.43 Neigh | 0.36565 | 0.36565 | 0.36565 | 0.0 | 7.13 Comm | 0.16888 | 0.16888 | 0.16888 | 0.0 | 3.29 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.01 Modify | 0.0015113 | 0.0015113 | 0.0015113 | 0.0 | 0.03 Other | | 0.6214 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62738 ave 62738 max 62738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62738 Ave neighs/atom = 540.845 Neighbor list builds = 168 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797334 -1999.8239 -1999.8239 4029.6806 -2372.9086 3514.0987 10947.852 -1999.8239 0 1797400 -1999.8457 -1999.8457 -98.040354 -468.71847 -146.11113 320.70854 -1999.8457 0 1797500 -1999.846 -1999.846 31.528463 3.2655119 69.306473 22.013405 -1999.846 0 1797600 -1999.846 -1999.846 -3.2262345 -1.350317 -4.5857762 -3.7426103 -1999.846 0 1797700 -1999.846 -1999.846 0.85170535 1.4133078 0.67993913 0.46186908 -1999.846 0 1797800 -1999.846 -1999.846 0.55506208 0.8817408 0.42123376 0.36221167 -1999.846 0 1797900 -1999.846 -1999.846 0.011251946 0.013874729 -0.0030985829 0.022979691 -1999.846 0 1797991 -1999.846 -1999.846 -6.0597425e-05 -9.741132e-05 -2.1971988e-05 -6.2408967e-05 -1999.846 0 Loop time of 2.27901 on 1 procs for 657 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 = -1999.82388132 -1999.84597036 -1999.84597036 Force two-norm initial, final = 8.86397 1.27345e-07 Force max component initial, final = 7.87293 7.00691e-08 Final line search alpha, max atom move = 1 7.00691e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6998 | 1.6998 | 1.6998 | 0.0 | 74.58 Neigh | 0.26766 | 0.26766 | 0.26766 | 0.0 | 11.74 Comm | 0.10865 | 0.10865 | 0.10865 | 0.0 | 4.77 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.03 Other | | 0.2021 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 138 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797991 -1999.4598 -1999.4598 2743.192 -1744.8598 2321.9441 7652.4918 -1999.4598 0 1798000 -1999.468 -1999.468 -3585.132 -1367.9748 -3485.8208 -5901.6003 -1999.468 0 1798100 -1999.4707 -1999.4707 -3.1383071 27.23008 -73.052147 36.407145 -1999.4707 0 1798200 -1999.4708 -1999.4708 -2.709575 -7.4459411 -12.877018 12.194234 -1999.4708 0 1798300 -1999.4708 -1999.4708 -0.37612203 -0.48821507 1.2230571 -1.8632081 -1999.4708 0 1798400 -1999.4708 -1999.4708 -0.022256531 4.8217139 1.37476 -6.2632436 -1999.4708 0 1798500 -1999.4708 -1999.4708 -0.26365749 -0.11246241 -0.4542484 -0.22426166 -1999.4708 0 1798600 -1999.4708 -1999.4708 0.031062896 0.12120683 -0.11481446 0.086796313 -1999.4708 0 1798700 -1999.4708 -1999.4708 0.016115221 -0.0082850672 0.039348581 0.017282148 -1999.4708 0 1798800 -1999.4708 -1999.4708 2.3629332e-06 -2.8858735e-06 -3.1591234e-08 1.0006264e-05 -1999.4708 0 1798844 -1999.4708 -1999.4708 2.4473016e-07 -1.207765e-06 3.8326953e-07 1.558686e-06 -1999.4708 0 Loop time of 3.23871 on 1 procs for 853 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.45983826 -1999.47077226 -1999.47077226 Force two-norm initial, final = 6.18188 2.34573e-09 Force max component initial, final = 5.50421 1.1211e-09 Final line search alpha, max atom move = 1 1.1211e-09 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4685 | 2.4685 | 2.4685 | 0.0 | 76.22 Neigh | 0.26742 | 0.26742 | 0.26742 | 0.0 | 8.26 Comm | 0.12015 | 0.12015 | 0.12015 | 0.0 | 3.71 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.03 Other | | 0.3814 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 119 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 : 1798844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798844 -1999.263 -1999.263 1481.1471 -943.70953 1222.51 4164.6408 -1999.263 0 1798900 -1999.2662 -1999.2662 31.789003 -11.232012 82.287671 24.311351 -1999.2662 0 1799000 -1999.2663 -1999.2663 -9.7151707 -18.937492 5.787031 -15.995051 -1999.2663 0 1799100 -1999.2663 -1999.2663 0.46940094 0.40334267 -0.60597953 1.6108397 -1999.2663 0 1799200 -1999.2663 -1999.2663 0.93658498 -0.086700546 0.22703216 2.6694233 -1999.2663 0 1799300 -1999.2663 -1999.2663 -0.020111827 -0.054521353 0.0024649041 -0.0082790312 -1999.2663 0 1799400 -1999.2663 -1999.2663 -0.00092793206 -0.00011981632 -0.00044591459 -0.0022180653 -1999.2663 0 1799500 -1999.2663 -1999.2663 0.0013367952 0.0011223388 0.0019999364 0.00088811029 -1999.2663 0 1799600 -1999.2663 -1999.2663 -2.3179187e-07 -6.695802e-06 7.7155515e-07 5.2288713e-06 -1999.2663 0 1799629 -1999.2663 -1999.2663 1.0445186e-07 -2.4145199e-08 1.2280826e-07 2.1469251e-07 -1999.2663 0 Loop time of 2.59954 on 1 procs for 785 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 = -1999.2630461 -1999.26632878 -1999.26632878 Force two-norm initial, final = 3.35543 2.56264e-10 Force max component initial, final = 2.99591 1.54442e-10 Final line search alpha, max atom move = 1 1.54442e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0163 | 2.0163 | 2.0163 | 0.0 | 77.57 Neigh | 0.21015 | 0.21015 | 0.21015 | 0.0 | 8.08 Comm | 0.085893 | 0.085893 | 0.085893 | 0.0 | 3.30 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.03 Other | | 0.2861 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 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 : 1799629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799629 -1999.2372 -1999.2372 336.41159 -90.820638 359.14424 740.91117 -1999.2372 0 1799700 -1999.2373 -1999.2373 3.1207312 1.8629261 2.0598774 5.4393902 -1999.2373 0 1799800 -1999.2373 -1999.2373 0.63768685 1.1481155 0.51785971 0.24708531 -1999.2373 0 1799900 -1999.2373 -1999.2373 -0.05699422 0.78321991 -0.23269602 -0.72150655 -1999.2373 0 1800000 -1999.2373 -1999.2373 0.018337041 0.015449041 0.021000342 0.018561741 -1999.2373 0 1800100 -1999.2373 -1999.2373 -0.00039858875 -0.00046035657 -0.00022311981 -0.00051228987 -1999.2373 0 1800148 -1999.2373 -1999.2373 -3.8092366e-06 -2.2789662e-06 -4.8487526e-06 -4.2999911e-06 -1999.2373 0 Loop time of 1.63621 on 1 procs for 519 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 = -1999.2371763 -1999.23726473 -1999.23726473 Force two-norm initial, final = 0.61707 5.78244e-09 Force max component initial, final = 0.533028 3.48834e-09 Final line search alpha, max atom move = 1 3.48834e-09 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3026 | 1.3026 | 1.3026 | 0.0 | 79.61 Neigh | 0.10201 | 0.10201 | 0.10201 | 0.0 | 6.23 Comm | 0.11458 | 0.11458 | 0.11458 | 0.0 | 7.00 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.03 Other | | 0.1163 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 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 : 1800148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800148 -1999.3828 -1999.3828 -1145.0608 448.8079 -892.7997 -2991.1907 -1999.3828 0 1800200 -1999.3844 -1999.3844 -12.246023 -49.571544 17.260721 -4.4272467 -1999.3844 0 1800300 -1999.3844 -1999.3844 -17.043261 -23.477636 -14.237426 -13.41472 -1999.3844 0 1800400 -1999.3844 -1999.3844 -1.2600628 1.2403998 3.7079081 -8.7284964 -1999.3844 0 1800500 -1999.3844 -1999.3844 0.16784454 0.19663608 0.010336895 0.29656065 -1999.3844 0 1800600 -1999.3844 -1999.3844 9.7957219e-05 -0.0092965842 0.0023882025 0.0072022533 -1999.3844 0 1800700 -1999.3844 -1999.3844 -2.0412486e-05 -5.0956138e-06 -1.8884345e-05 -3.7257498e-05 -1999.3844 0 1800800 -1999.3844 -1999.3844 -2.5590591e-06 -3.453767e-06 -5.5525564e-07 -3.6681548e-06 -1999.3844 0 1800900 -1999.3844 -1999.3844 6.5181726e-08 6.6237044e-08 1.428834e-07 -1.3575269e-08 -1999.3844 0 1800977 -1999.3844 -1999.3844 6.9235201e-10 2.9376176e-08 -4.2645078e-08 1.5345958e-08 -1999.3844 0 Loop time of 2.99544 on 1 procs for 829 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.38281171 -1999.38444652 -1999.38444652 Force two-norm initial, final = 2.37446 4.47459e-11 Force max component initial, final = 2.15197 3.06787e-11 Final line search alpha, max atom move = 1 3.06787e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3599 | 2.3599 | 2.3599 | 0.0 | 78.78 Neigh | 0.23968 | 0.23968 | 0.23968 | 0.0 | 8.00 Comm | 0.089735 | 0.089735 | 0.089735 | 0.0 | 3.00 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.03 Other | | 0.305 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 123 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 : 1800977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800977 -1999.6975 -1999.6975 -2184.8974 1456.5551 -1834.3218 -6176.9256 -1999.6975 0 1801000 -1999.7042 -1999.7042 311.26082 -556.74441 956.57434 533.95252 -1999.7042 0 1801100 -1999.705 -1999.705 -105.44833 -149.65618 -207.9859 41.29707 -1999.705 0 1801200 -1999.705 -1999.705 4.2854585 1.2577489 9.400937 2.1976896 -1999.705 0 1801300 -1999.705 -1999.705 3.4035274 -9.0432508 9.0108638 10.242969 -1999.705 0 1801400 -1999.705 -1999.705 -0.12005622 -0.16697397 -0.060540265 -0.13265441 -1999.705 0 1801500 -1999.705 -1999.705 0.0022840439 -0.018624447 0.054692344 -0.029215765 -1999.705 0 1801600 -1999.705 -1999.705 -0.0047461277 0.0011046464 -0.0066914279 -0.0086516017 -1999.705 0 1801700 -1999.705 -1999.705 -4.4371264e-07 7.7117028e-05 -8.8792878e-05 1.0344712e-05 -1999.705 0 1801799 -1999.705 -1999.705 -1.2299766e-07 -4.802789e-07 2.1419657e-07 -1.0291065e-07 -1999.705 0 Loop time of 3.39502 on 1 procs for 822 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.69750142 -1999.70500642 -1999.70500642 Force two-norm initial, final = 4.98525 3.89702e-10 Force max component initial, final = 4.44363 3.45458e-10 Final line search alpha, max atom move = 1 3.45458e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6548 | 2.6548 | 2.6548 | 0.0 | 78.20 Neigh | 0.21149 | 0.21149 | 0.21149 | 0.0 | 6.23 Comm | 0.20133 | 0.20133 | 0.20133 | 0.0 | 5.93 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.03 Other | | 0.3262 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801799 -2000.172 -2000.172 -3274.5542 2161.0102 -2819.0838 -9165.5891 -2000.172 0 1801800 -2000.1729 -2000.1729 1694.6951 3056.4433 1372.0814 655.56061 -2000.1729 0 1801900 -2000.1889 -2000.1889 35.23637 131.12121 160.21789 -185.63 -2000.1889 0 1802000 -2000.189 -2000.189 -5.2421703 -8.6208077 -0.081306658 -7.0243965 -2000.189 0 1802100 -2000.189 -2000.189 2.7369395 14.670327 1.5129256 -7.9724341 -2000.189 0 1802183 -2000.189 -2000.189 -0.9942369 -1.3328295 -0.98489919 -0.66498201 -2000.189 0 Loop time of 1.80685 on 1 procs for 384 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 = -2000.17203864 -2000.18897238 -2000.18897238 Force two-norm initial, final = 7.41997 0.00141842 Force max component initial, final = 6.5929 0.000958503 Final line search alpha, max atom move = 1 0.000958503 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1002 | 1.1002 | 1.1002 | 0.0 | 60.89 Neigh | 0.39645 | 0.39645 | 0.39645 | 0.0 | 21.94 Comm | 0.037059 | 0.037059 | 0.037059 | 0.0 | 2.05 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.03 Other | | 0.2725 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 146 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802183 -2000.7871 -2000.7871 -4299.1295 2727.0051 -3823.3152 -11801.079 -2000.7871 0 1802200 -2000.8117 -2000.8117 -257.9949 -267.66497 86.082826 -592.40255 -2000.8117 0 1802300 -2000.8154 -2000.8154 149.19749 238.46377 117.57223 91.556466 -2000.8154 0 1802400 -2000.8154 -2000.8154 -70.003161 -54.906332 -102.28305 -52.820098 -2000.8154 0 1802500 -2000.8154 -2000.8154 0.42823515 -3.2848971 2.6260375 1.943565 -2000.8154 0 1802600 -2000.8154 -2000.8154 -0.56881576 -0.27966406 -0.98181909 -0.44496412 -2000.8154 0 1802700 -2000.8154 -2000.8154 0.070171784 0.25487123 0.078112355 -0.12246823 -2000.8154 0 1802800 -2000.8154 -2000.8154 -0.0031222939 -0.0130563 0.01818164 -0.014492222 -2000.8154 0 1802900 -2000.8154 -2000.8154 0.0015343322 0.00051444107 4.5966231e-05 0.0040425893 -2000.8154 0 1803000 -2000.8154 -2000.8154 -5.0060954e-07 -4.2908007e-07 -5.2511083e-07 -5.4763772e-07 -2000.8154 0 1803032 -2000.8154 -2000.8154 -4.283099e-07 -2.7748771e-07 -2.4109202e-07 -7.6634996e-07 -2000.8154 0 Loop time of 3.72491 on 1 procs for 849 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.78706025 -2000.81540716 -2000.81540716 Force two-norm initial, final = 9.57931 6.15798e-10 Force max component initial, final = 8.48718 5.51168e-10 Final line search alpha, max atom move = 1 5.51168e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8591 | 2.8591 | 2.8591 | 0.0 | 76.76 Neigh | 0.42353 | 0.42353 | 0.42353 | 0.0 | 11.37 Comm | 0.15725 | 0.15725 | 0.15725 | 0.0 | 4.22 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0048661 | 0.0048661 | 0.0048661 | 0.0 | 0.13 Other | | 0.2799 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 156 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803032 -2001.5068 -2001.5068 -4763.7195 3578.1808 -4665.3989 -13203.94 -2001.5068 0 1803100 -2001.5441 -2001.5441 90.697479 -17.157179 238.74533 50.504289 -2001.5441 0 1803200 -2001.5447 -2001.5447 6.3655099 -15.499273 58.48133 -23.885528 -2001.5447 0 1803300 -2001.5447 -2001.5447 -2.44479 -13.990822 9.4160736 -2.7596213 -2001.5447 0 1803400 -2001.5447 -2001.5447 -0.40638237 0.73397301 -1.1372212 -0.81589892 -2001.5447 0 1803500 -2001.5447 -2001.5447 -0.018477924 -0.21012979 0.10104231 0.053653708 -2001.5447 0 1803600 -2001.5447 -2001.5447 0.015999183 0.022759672 -0.022815361 0.048053237 -2001.5447 0 1803700 -2001.5447 -2001.5447 -0.073171685 -0.082409464 -0.031873273 -0.10523232 -2001.5447 0 1803731 -2001.5447 -2001.5447 -0.019592229 -0.027446538 -0.0056692407 -0.025660909 -2001.5447 0 Loop time of 3.11131 on 1 procs for 699 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.50679513 -2001.54470593 -2001.54470593 Force two-norm initial, final = 10.9115 2.80131e-05 Force max component initial, final = 9.49394 1.97274e-05 Final line search alpha, max atom move = 1 1.97274e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4383 | 2.4383 | 2.4383 | 0.0 | 78.37 Neigh | 0.37081 | 0.37081 | 0.37081 | 0.0 | 11.92 Comm | 0.065963 | 0.065963 | 0.065963 | 0.0 | 2.12 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.03 Other | | 0.2352 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 146 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803731 -2002.2654 -2002.2654 -5030.5246 4336.3945 -5567.9598 -13860.009 -2002.2654 0 1803800 -2002.3061 -2002.3061 54.120661 52.964743 81.074324 28.322915 -2002.3061 0 1803900 -2002.3065 -2002.3065 2.508003 22.628107 26.602763 -41.706861 -2002.3065 0 1804000 -2002.3065 -2002.3065 9.9701028 4.3365003 14.8164 10.757408 -2002.3065 0 1804100 -2002.3065 -2002.3065 9.6722235 11.378556 7.9317752 9.7063393 -2002.3065 0 1804200 -2002.3065 -2002.3065 -0.039806723 -0.03653435 -0.058818368 -0.024067452 -2002.3065 0 1804300 -2002.3065 -2002.3065 -0.0030980226 0.0020023009 -0.0060894987 -0.00520687 -2002.3065 0 1804400 -2002.3065 -2002.3065 -4.465251e-06 3.2219711e-06 -2.0411319e-05 3.7935948e-06 -2002.3065 0 1804439 -2002.3065 -2002.3065 -8.13538e-07 3.6847259e-06 3.2197323e-06 -9.3450722e-06 -2002.3065 0 Loop time of 3.25715 on 1 procs for 708 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.26537523 -2002.30652906 -2002.30652906 Force two-norm initial, final = 11.7041 8.72643e-09 Force max component initial, final = 9.96314 6.71801e-09 Final line search alpha, max atom move = 1 6.71801e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5068 | 2.5068 | 2.5068 | 0.0 | 76.96 Neigh | 0.32431 | 0.32431 | 0.32431 | 0.0 | 9.96 Comm | 0.12551 | 0.12551 | 0.12551 | 0.0 | 3.85 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.03 Other | | 0.2994 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 147 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 : 1804439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804439 -2002.9519 -2002.9519 -4431.9495 5227.9748 -6211.7681 -12312.055 -2002.9519 0 1804500 -2002.9841 -2002.9841 146.00224 -413.26306 200.5499 650.71987 -2002.9841 0 1804600 -2002.9849 -2002.9849 -7.922807 9.4077208 -23.780678 -9.3954638 -2002.9849 0 1804700 -2002.9849 -2002.9849 -8.8182543 3.327001 -38.71573 8.9339656 -2002.9849 0 1804800 -2002.9849 -2002.9849 -37.215496 -5.4753122 -31.524574 -74.646603 -2002.9849 0 1804900 -2002.9849 -2002.9849 1.6888658 1.4431652 0.88145944 2.7419729 -2002.9849 0 1805000 -2002.9849 -2002.9849 0.045225108 0.030579403 0.063311394 0.041784528 -2002.9849 0 1805100 -2002.9849 -2002.9849 -0.0027774089 -0.0015846625 -0.0036543204 -0.0030932439 -2002.9849 0 1805200 -2002.9849 -2002.9849 -1.9382823e-05 -3.5085376e-05 -3.8124168e-06 -1.9250677e-05 -2002.9849 0 1805300 -2002.9849 -2002.9849 -4.8769518e-08 8.4630371e-09 -2.6777007e-07 1.1299848e-07 -2002.9849 0 1805316 -2002.9849 -2002.9849 -1.3013113e-07 -4.2025022e-08 -2.046481e-07 -1.4372026e-07 -2002.9849 0 Loop time of 3.50324 on 1 procs for 877 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.95188773 -2002.98489985 -2002.98489985 Force two-norm initial, final = 11.0426 1.85097e-10 Force max component initial, final = 8.84813 1.47062e-10 Final line search alpha, max atom move = 1 1.47062e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4944 | 2.4944 | 2.4944 | 0.0 | 71.20 Neigh | 0.4748 | 0.4748 | 0.4748 | 0.0 | 13.55 Comm | 0.10897 | 0.10897 | 0.10897 | 0.0 | 3.11 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.03 Other | | 0.4238 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 178 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 : 1805316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805316 -2003.4029 -2003.4029 -2848.5877 5961.7283 -6532.4109 -7975.0806 -2003.4029 0 1805400 -2003.4172 -2003.4172 28.75997 335.8592 241.47529 -491.05458 -2003.4172 0 1805500 -2003.4174 -2003.4174 -1.2192939 6.4100408 -12.323892 2.2559693 -2003.4174 0 1805600 -2003.4174 -2003.4174 9.207156 4.8924419 6.9521391 15.776887 -2003.4174 0 1805700 -2003.4174 -2003.4174 1.4370078 1.7628913 -0.078835222 2.6269674 -2003.4174 0 1805800 -2003.4174 -2003.4174 0.55256758 -0.29699927 0.87172625 1.0829758 -2003.4174 0 1805900 -2003.4174 -2003.4174 1.2893519 2.4826494 1.7854128 -0.4000065 -2003.4174 0 1806000 -2003.4174 -2003.4174 -0.29228315 -0.032826136 -0.44420472 -0.39981859 -2003.4174 0 1806100 -2003.4174 -2003.4174 -0.011037565 0.0028697745 -0.018921116 -0.017061352 -2003.4174 0 1806200 -2003.4174 -2003.4174 -0.0023132118 -0.004309984 0.007480165 -0.010109816 -2003.4174 0 1806300 -2003.4174 -2003.4174 -0.00011226135 -0.00025685307 -0.00016897477 8.9043776e-05 -2003.4174 0 1806400 -2003.4174 -2003.4174 3.1891462e-07 -1.6328843e-06 7.1701919e-07 1.872609e-06 -2003.4174 0 1806415 -2003.4174 -2003.4174 9.7264161e-06 6.867671e-06 1.6922267e-05 5.3893107e-06 -2003.4174 0 Loop time of 4.29154 on 1 procs for 1099 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.40290234 -2003.41737906 -2003.41737906 Force two-norm initial, final = 8.79215 1.37548e-08 Force max component initial, final = 5.73009 1.21594e-08 Final line search alpha, max atom move = 1 1.21594e-08 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5021 | 3.5021 | 3.5021 | 0.0 | 81.61 Neigh | 0.36224 | 0.36224 | 0.36224 | 0.0 | 8.44 Comm | 0.16735 | 0.16735 | 0.16735 | 0.0 | 3.90 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.01 Modify | 0.0012972 | 0.0012972 | 0.0012972 | 0.0 | 0.03 Other | | 0.2582 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 144 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806415 -2003.427 -2003.427 4.880176 6624.4584 -6286.5832 -323.23461 -2003.427 0 1806500 -2003.4281 -2003.4281 -1.0935668 -5.3666014 -1.1775215 3.2634223 -2003.4281 0 1806600 -2003.4281 -2003.4281 -0.033805393 0.093648084 -0.58591382 0.39084956 -2003.4281 0 1806700 -2003.4281 -2003.4281 0.015395966 0.058933997 0.078103394 -0.090849492 -2003.4281 0 1806800 -2003.4281 -2003.4281 0.0065626303 0.00076227631 0.00024785477 0.01867776 -2003.4281 0 1806900 -2003.4281 -2003.4281 4.8633304e-07 6.7272847e-06 -6.3709789e-06 1.1026934e-06 -2003.4281 0 1807000 -2003.4281 -2003.4281 3.6296472e-07 2.1713142e-07 1.081047e-06 -2.0928427e-07 -2003.4281 0 1807040 -2003.4281 -2003.4281 3.5947165e-07 -5.6815597e-08 3.8547859e-07 7.4975195e-07 -2003.4281 0 Loop time of 2.28507 on 1 procs for 625 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.42701392 -2003.42808191 -2003.42808191 Force two-norm initial, final = 6.56552 6.18026e-10 Force max component initial, final = 4.75902 5.38628e-10 Final line search alpha, max atom move = 1 5.38628e-10 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8055 | 1.8055 | 1.8055 | 0.0 | 79.01 Neigh | 0.1292 | 0.1292 | 0.1292 | 0.0 | 5.65 Comm | 0.092063 | 0.092063 | 0.092063 | 0.0 | 4.03 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.03 Other | | 0.2574 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807040 -2002.8826 -2002.8826 3752.6669 6661.1097 -5493.906 10090.797 -2002.8826 0 1807100 -2002.9026 -2002.9026 49.787033 123.98025 171.68271 -146.30186 -2002.9026 0 1807200 -2002.9033 -2002.9033 26.76931 28.319915 52.847522 -0.85950657 -2002.9033 0 1807300 -2002.9033 -2002.9033 2.1320249 -17.309275 9.9048462 13.800503 -2002.9033 0 1807400 -2002.9033 -2002.9033 1.2493289 5.6473202 2.6809509 -4.5802844 -2002.9033 0 1807500 -2002.9033 -2002.9033 -0.22853564 -0.11822098 -0.35263494 -0.21475099 -2002.9033 0 1807600 -2002.9033 -2002.9033 0.0016490382 -0.0032924765 0.00061172712 0.007627864 -2002.9033 0 1807696 -2002.9033 -2002.9033 4.2838587e-06 4.5475871e-06 5.9256437e-06 2.3783451e-06 -2002.9033 0 Loop time of 3.19571 on 1 procs for 656 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.88255043 -2002.90327726 -2002.90327726 Force two-norm initial, final = 9.88068 7.58817e-09 Force max component initial, final = 7.24924 4.25857e-09 Final line search alpha, max atom move = 1 4.25857e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2561 | 2.2561 | 2.2561 | 0.0 | 70.60 Neigh | 0.60586 | 0.60586 | 0.60586 | 0.0 | 18.96 Comm | 0.15126 | 0.15126 | 0.15126 | 0.0 | 4.73 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.03 Other | | 0.1815 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 180 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807696 -2001.7821 -2001.7821 7662.277 6016.1313 -4225.9014 21196.601 -2001.7821 0 1807700 -2001.8162 -2001.8162 -21757.699 -30782.892 -32754.714 -1735.4921 -2001.8162 0 1807800 -2001.8651 -2001.8651 -201.50922 -191.00554 -443.42802 29.905886 -2001.8651 0 1807900 -2001.8653 -2001.8653 -8.5264315 13.858406 -41.232363 1.7946632 -2001.8653 0 1808000 -2001.8654 -2001.8654 4.3034902 4.4685359 7.5425064 0.89942848 -2001.8654 0 1808100 -2001.8654 -2001.8654 5.3340164 4.4696447 12.2602 -0.72779519 -2001.8654 0 1808200 -2001.8654 -2001.8654 0.63686706 0.092015441 0.8131197 1.005466 -2001.8654 0 1808300 -2001.8654 -2001.8654 0.15334032 0.39209808 0.084553357 -0.01663047 -2001.8654 0 1808400 -2001.8654 -2001.8654 -0.12902378 -0.24167738 -0.21285717 0.06746322 -2001.8654 0 1808452 -2001.8654 -2001.8654 0.11335896 0.057286379 0.17049074 0.11229976 -2001.8654 0 Loop time of 3.45411 on 1 procs for 756 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.78208758 -2001.8653667 -2001.8653667 Force two-norm initial, final = 16.9914 0.000153812 Force max component initial, final = 15.2303 0.00012256 Final line search alpha, max atom move = 1 0.00012256 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4616 | 2.4616 | 2.4616 | 0.0 | 71.27 Neigh | 0.46115 | 0.46115 | 0.46115 | 0.0 | 13.35 Comm | 0.15056 | 0.15056 | 0.15056 | 0.0 | 4.36 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.03 Other | | 0.3796 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 198 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808452 -2000.3026 -2000.3026 10728.26 4742.1563 -2836.5953 30279.218 -2000.3026 0 1808500 -2000.4554 -2000.4554 -1508.8093 -182.69232 -3915.5406 -428.19483 -2000.4554 0 1808600 -2000.4612 -2000.4612 -151.53603 -138.59158 -103.33408 -212.68245 -2000.4612 0 1808700 -2000.4615 -2000.4615 -13.944155 -44.950269 11.249916 -8.1321119 -2000.4615 0 1808800 -2000.4615 -2000.4615 1.1752328 18.477623 -2.178687 -12.773238 -2000.4615 0 1808900 -2000.4615 -2000.4615 -0.91323267 -1.0261286 0.72462038 -2.4381898 -2000.4615 0 1809000 -2000.4615 -2000.4615 0.32405621 0.60486867 0.13566369 0.23163627 -2000.4615 0 1809090 -2000.4615 -2000.4615 -0.14671766 -0.20977669 -0.43287956 0.20250327 -2000.4615 0 Loop time of 2.5678 on 1 procs for 638 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.30260937 -2000.46154804 -2000.46154804 Force two-norm initial, final = 23.3889 0.000382849 Force max component initial, final = 21.7638 0.000311308 Final line search alpha, max atom move = 1 0.000311308 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8261 | 1.8261 | 1.8261 | 0.0 | 71.12 Neigh | 0.4132 | 0.4132 | 0.4132 | 0.0 | 16.09 Comm | 0.082817 | 0.082817 | 0.082817 | 0.0 | 3.23 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.03 Other | | 0.2448 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 170 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809090 -1998.674 -1998.674 12406.995 3148.4132 -1677.1655 35749.738 -1998.674 0 1809100 -1998.8437 -1998.8437 2793.9351 -2108.769 6792.4227 3698.1516 -1998.8437 0 1809200 -1998.8834 -1998.8834 514.23356 965.82613 299.71155 277.163 -1998.8834 0 1809300 -1998.8841 -1998.8841 20.009953 57.13495 -8.827767 11.722676 -1998.8841 0 1809400 -1998.8841 -1998.8841 48.277801 10.978078 62.944255 70.911069 -1998.8841 0 1809500 -1998.8841 -1998.8841 -3.8338407 5.2858909 -19.866071 3.0786583 -1998.8841 0 1809600 -1998.8841 -1998.8841 -1.2667849 -0.94643326 0.22594045 -3.0798618 -1998.8841 0 1809700 -1998.8841 -1998.8841 -1.494347 -4.432038 0.49808038 -0.54908344 -1998.8841 0 1809800 -1998.8841 -1998.8841 -0.0087243488 -0.020535884 -0.09625665 0.090619487 -1998.8841 0 1809900 -1998.8841 -1998.8841 0.00011128406 0.00010205798 0.0001080208 0.00012377339 -1998.8841 0 1810000 -1998.8841 -1998.8841 -3.0617904e-08 4.9012959e-09 -4.6817644e-09 -9.2073242e-08 -1998.8841 0 Loop time of 3.40805 on 1 procs for 910 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 = -1998.67395844 -1998.88414582 -1998.88414582 Force two-norm initial, final = 27.2976 1.17234e-10 Force max component initial, final = 25.7082 6.62048e-11 Final line search alpha, max atom move = 1 6.62048e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4053 | 2.4053 | 2.4053 | 0.0 | 70.58 Neigh | 0.47066 | 0.47066 | 0.47066 | 0.0 | 13.81 Comm | 0.11307 | 0.11307 | 0.11307 | 0.0 | 3.32 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.03 Other | | 0.4177 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 206 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810000 -1997.0686 -1997.0686 12619.931 1376.9574 -852.51246 37335.349 -1997.0686 0 1810100 -1997.2912 -1997.2912 -102.95488 -51.397164 -147.51721 -109.95028 -1997.2912 0 1810200 -1997.2916 -1997.2916 11.429487 35.237489 -44.177941 43.228913 -1997.2916 0 1810300 -1997.2917 -1997.2917 11.456647 44.126343 -59.632682 49.876281 -1997.2917 0 1810400 -1997.2917 -1997.2917 -1.453945 -1.7088165 -0.37109669 -2.2819217 -1997.2917 0 1810500 -1997.2917 -1997.2917 -0.056846178 -0.027282065 -0.12472434 -0.01853213 -1997.2917 0 1810600 -1997.2917 -1997.2917 -0.043170626 -0.052388909 -0.051036796 -0.026086173 -1997.2917 0 1810700 -1997.2917 -1997.2917 -0.0021644385 -0.0031394689 -0.0027675392 -0.00058630729 -1997.2917 0 1810800 -1997.2917 -1997.2917 -1.6363499e-06 -1.380082e-06 -2.1526529e-06 -1.3763146e-06 -1997.2917 0 1810884 -1997.2917 -1997.2917 2.0789813e-07 5.4597391e-08 1.9569432e-07 3.7340267e-07 -1997.2917 0 Loop time of 3.72836 on 1 procs for 884 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.06858968 -1997.29167313 -1997.29167313 Force two-norm initial, final = 28.3809 3.17389e-10 Force max component initial, final = 26.8636 2.68652e-10 Final line search alpha, max atom move = 1 2.68652e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7284 | 2.7284 | 2.7284 | 0.0 | 73.18 Neigh | 0.5556 | 0.5556 | 0.5556 | 0.0 | 14.90 Comm | 0.10794 | 0.10794 | 0.10794 | 0.0 | 2.90 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.03 Other | | 0.3352 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 211 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810884 -1995.5831 -1995.5831 12050.767 117.08212 -295.12255 36330.341 -1995.5831 0 1810900 -1995.7602 -1995.7602 1056.1614 2900.79 -645.85626 913.55049 -1995.7602 0 1811000 -1995.7893 -1995.7893 -147.0225 283.90208 -703.12898 -21.840592 -1995.7893 0 1811100 -1995.7901 -1995.7901 -44.908907 -30.211469 -95.017963 -9.4972895 -1995.7901 0 1811200 -1995.7901 -1995.7901 2.7277486 3.7068542 -1.2429441 5.7193356 -1995.7901 0 1811300 -1995.7901 -1995.7901 -2.1176197 -4.1724478 6.533212 -8.7136234 -1995.7901 0 1811400 -1995.7901 -1995.7901 0.022760768 0.05624001 -0.018637266 0.03067956 -1995.7901 0 1811500 -1995.7901 -1995.7901 0.0064267419 0.0043078666 -0.033176244 0.048148603 -1995.7901 0 1811600 -1995.7901 -1995.7901 -2.7592651e-05 -1.2363233e-05 -4.2721103e-05 -2.7693617e-05 -1995.7901 0 1811700 -1995.7901 -1995.7901 -3.4528027e-07 -1.0665452e-06 2.8565379e-07 -2.5494941e-07 -1995.7901 0 1811726 -1995.7901 -1995.7901 -8.1369931e-08 -1.7147744e-07 -3.2788187e-08 -3.9844168e-08 -1995.7901 0 Loop time of 3.6036 on 1 procs for 842 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.58305449 -1995.79014253 -1995.79014253 Force two-norm initial, final = 27.56 1.65543e-10 Force max component initial, final = 26.1564 1.23545e-10 Final line search alpha, max atom move = 1 1.23545e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.527 | 2.527 | 2.527 | 0.0 | 70.12 Neigh | 0.56598 | 0.56598 | 0.56598 | 0.0 | 15.71 Comm | 0.12923 | 0.12923 | 0.12923 | 0.0 | 3.59 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.03 Other | | 0.3801 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 209 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811726 -1994.2585 -1994.2585 10946.223 -637.59942 -81.264837 33557.534 -1994.2585 0 1811800 -1994.4309 -1994.4309 559.61495 159.92979 -17.652486 1536.5676 -1994.4309 0 1811900 -1994.4337 -1994.4337 -106.28312 -34.915972 -44.703017 -239.23038 -1994.4337 0 1812000 -1994.4337 -1994.4337 12.120009 15.003633 9.2787416 12.077652 -1994.4337 0 1812100 -1994.4337 -1994.4337 17.484693 8.805909 15.311425 28.336744 -1994.4337 0 1812200 -1994.4337 -1994.4337 -0.47681014 -3.1992343 0.91924246 0.8495614 -1994.4337 0 1812300 -1994.4337 -1994.4337 0.072730496 0.15349787 -0.055465814 0.12015943 -1994.4337 0 1812400 -1994.4337 -1994.4337 0.01624789 -0.059516352 0.099368227 0.0088917969 -1994.4337 0 1812500 -1994.4337 -1994.4337 2.8729592e-06 2.8413943e-06 4.834548e-06 9.4293532e-07 -1994.4337 0 1812533 -1994.4337 -1994.4337 -2.9936433e-06 7.5037611e-06 1.491241e-05 -3.1397101e-05 -1994.4337 0 Loop time of 3.1809 on 1 procs for 807 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 = -1994.25846556 -1994.43372254 -1994.43372254 Force two-norm initial, final = 25.4363 2.58762e-08 Force max component initial, final = 24.1746 2.26175e-08 Final line search alpha, max atom move = 1 2.26175e-08 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1436 | 2.1436 | 2.1436 | 0.0 | 67.39 Neigh | 0.52195 | 0.52195 | 0.52195 | 0.0 | 16.41 Comm | 0.1927 | 0.1927 | 0.1927 | 0.0 | 6.06 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.03 Other | | 0.3215 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 241 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812533 -1993.1074 -1993.1074 9785.6545 -972.44377 137.92475 30191.482 -1993.1074 0 1812600 -1993.2458 -1993.2458 -1697.9935 -1208.1884 -2116.3298 -1769.4624 -1993.2458 0 1812700 -1993.2476 -1993.2476 281.96169 38.784355 416.28585 390.81487 -1993.2476 0 1812800 -1993.2476 -1993.2476 -53.085961 1.1607693 -180.41571 19.997056 -1993.2476 0 1812900 -1993.2477 -1993.2477 1.0121661 2.1641218 2.9101135 -2.0377371 -1993.2477 0 1813000 -1993.2477 -1993.2477 0.19496732 0.15150665 0.25540814 0.17798718 -1993.2477 0 1813100 -1993.2477 -1993.2477 0.33729015 -0.38066179 0.92321922 0.46931302 -1993.2477 0 1813200 -1993.2477 -1993.2477 0.13648888 -0.052119588 0.21986379 0.24172245 -1993.2477 0 1813300 -1993.2477 -1993.2477 0.00073498112 -0.0080632135 0.0030887595 0.0071793973 -1993.2477 0 1813400 -1993.2477 -1993.2477 0.00010732007 0.00046403746 0.00045734457 -0.00059942181 -1993.2477 0 1813500 -1993.2477 -1993.2477 8.2402563e-07 2.5447595e-06 1.0252205e-08 -8.2934765e-08 -1993.2477 0 1813600 -1993.2477 -1993.2477 8.602362e-08 3.24806e-07 4.5693522e-07 -5.2367037e-07 -1993.2477 0 1813700 -1993.2477 -1993.2477 -1.1161632e-07 -9.2068261e-08 -2.1279151e-07 -2.9989201e-08 -1993.2477 0 1813749 -1993.2477 -1993.2477 -8.6561282e-09 -8.813476e-09 -4.7676236e-08 3.0521327e-08 -1993.2477 0 Loop time of 4.10563 on 1 procs for 1216 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.10739693 -1993.24765235 -1993.24765235 Force two-norm initial, final = 22.8537 8.27902e-11 Force max component initial, final = 21.7621 3.43815e-11 Final line search alpha, max atom move = 1 3.43815e-11 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1275 | 3.1275 | 3.1275 | 0.0 | 76.18 Neigh | 0.38265 | 0.38265 | 0.38265 | 0.0 | 9.32 Comm | 0.13986 | 0.13986 | 0.13986 | 0.0 | 3.41 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.01 Modify | 0.0013223 | 0.0013223 | 0.0013223 | 0.0 | 0.03 Other | | 0.4539 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62506 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 538.845 Neighbor list builds = 184 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 : 1813749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813749 -1992.1322 -1992.1322 8207.2637 -1377.499 186.2524 25813.038 -1992.1322 0 1813800 -1992.2331 -1992.2331 -108.63852 235.81783 -372.89103 -188.84236 -1992.2331 0 1813900 -1992.2366 -1992.2366 -69.519301 -76.025594 -113.81784 -18.714465 -1992.2366 0 1814000 -1992.2366 -1992.2366 0.59849106 -1.3526389 0.44753348 2.7005786 -1992.2366 0 1814100 -1992.2366 -1992.2366 1.4045997 1.6711249 1.7020454 0.84062875 -1992.2366 0 1814200 -1992.2366 -1992.2366 0.097615314 0.15369985 1.6934138 -1.5542677 -1992.2366 0 1814300 -1992.2366 -1992.2366 0.15835275 -0.044562294 0.093861834 0.4257587 -1992.2366 0 1814400 -1992.2366 -1992.2366 0.39722967 0.40630409 0.28366236 0.50172255 -1992.2366 0 1814500 -1992.2366 -1992.2366 0.11090012 0.131149 0.084133827 0.11741755 -1992.2366 0 1814545 -1992.2366 -1992.2366 0.02286449 0.020381947 -0.024679501 0.072891023 -1992.2366 0 Loop time of 3.93316 on 1 procs for 796 steps with 116 atoms 36.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.13221772 -1992.23662563 -1992.23662563 Force two-norm initial, final = 19.5583 7.73153e-05 Force max component initial, final = 18.616 5.25677e-05 Final line search alpha, max atom move = 1 5.25677e-05 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8694 | 2.8694 | 2.8694 | 0.0 | 72.95 Neigh | 0.42278 | 0.42278 | 0.42278 | 0.0 | 10.75 Comm | 0.23387 | 0.23387 | 0.23387 | 0.0 | 5.95 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.02 Other | | 0.406 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 159 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814545 -1991.3219 -1991.3219 6721.8274 -1528.5744 107.89912 21586.157 -1991.3219 0 1814600 -1991.3933 -1991.3933 -213.20222 304.86686 -755.99897 -188.47454 -1991.3933 0 1814700 -1991.3958 -1991.3958 -66.335583 -163.48415 -43.363363 7.8407603 -1991.3958 0 1814800 -1991.3958 -1991.3958 -3.3133832 -6.0357659 4.3079098 -8.2122934 -1991.3958 0 1814900 -1991.3958 -1991.3958 1.2389195 1.9666809 -3.7256009 5.4756786 -1991.3958 0 1815000 -1991.3958 -1991.3958 -0.83220718 -0.58678795 -1.1852301 -0.7246035 -1991.3958 0 1815100 -1991.3958 -1991.3958 -0.10266179 -0.62435221 0.21989665 0.096470181 -1991.3958 0 1815200 -1991.3958 -1991.3958 -0.086088276 0.18858095 -0.018561526 -0.42828425 -1991.3958 0 1815300 -1991.3958 -1991.3958 0.1732604 0.21334486 0.097649196 0.20878715 -1991.3958 0 1815400 -1991.3958 -1991.3958 0.0064647517 0.0036998296 0.015804524 -0.00011009897 -1991.3958 0 1815500 -1991.3958 -1991.3958 0.0011033437 -0.0080678632 0.0017366541 0.0096412402 -1991.3958 0 1815600 -1991.3958 -1991.3958 0.00015767517 0.0016793759 -0.00069057421 -0.00051577617 -1991.3958 0 1815700 -1991.3958 -1991.3958 -2.7162694e-08 -1.0430483e-06 1.9261463e-06 -9.645861e-07 -1991.3958 0 1815765 -1991.3958 -1991.3958 6.1731375e-08 1.5407641e-07 -3.4608033e-09 3.457852e-08 -1991.3958 0 Loop time of 4.52366 on 1 procs for 1220 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.32190018 -1991.39577949 -1991.39577949 Force two-norm initial, final = 16.365 1.29104e-10 Force max component initial, final = 15.5748 1.11218e-10 Final line search alpha, max atom move = 1 1.11218e-10 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4083 | 3.4083 | 3.4083 | 0.0 | 75.34 Neigh | 0.47428 | 0.47428 | 0.47428 | 0.0 | 10.48 Comm | 0.15056 | 0.15056 | 0.15056 | 0.0 | 3.33 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.01 Modify | 0.001282 | 0.001282 | 0.001282 | 0.0 | 0.03 Other | | 0.4889 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 199 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815765 -1990.6691 -1990.6691 5493.0144 -1278.7559 220.59667 17537.202 -1990.6691 0 1815800 -1990.7147 -1990.7147 223.37221 3729.0461 -2349.1729 -709.75657 -1990.7147 0 1815900 -1990.7182 -1990.7182 58.825555 380.31649 -288.85154 85.011715 -1990.7182 0 1816000 -1990.7183 -1990.7183 5.972916 0.9641362 10.360987 6.5936252 -1990.7183 0 1816100 -1990.7183 -1990.7183 -3.0007228 -2.255067 -1.7072303 -5.0398712 -1990.7183 0 1816200 -1990.7183 -1990.7183 -7.8285425 -2.9129785 -7.2988565 -13.273792 -1990.7183 0 1816300 -1990.7183 -1990.7183 -0.0067925096 -0.013821344 0.00079676303 -0.0073529479 -1990.7183 0 1816400 -1990.7183 -1990.7183 -0.018462574 -0.025728492 -0.022285498 -0.0073737322 -1990.7183 0 1816500 -1990.7183 -1990.7183 -0.019733233 -0.019775155 -0.021918325 -0.017506219 -1990.7183 0 1816513 -1990.7183 -1990.7183 3.2123154e-05 0.00013305373 0.00019376909 -0.00023045336 -1990.7183 0 Loop time of 2.85314 on 1 procs for 748 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.66907187 -1990.71827977 -1990.71827977 Force two-norm initial, final = 13.2892 7.25335e-07 Force max component initial, final = 12.6584 1.69657e-07 Final line search alpha, max atom move = 1 1.69657e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1202 | 2.1202 | 2.1202 | 0.0 | 74.31 Neigh | 0.37519 | 0.37519 | 0.37519 | 0.0 | 13.15 Comm | 0.089838 | 0.089838 | 0.089838 | 0.0 | 3.15 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.03 Other | | 0.2668 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 176 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816513 -1990.1661 -1990.1661 4082.5333 -1283.5061 133.65755 13397.448 -1990.1661 0 1816600 -1990.1953 -1990.1953 -21.097438 -113.26421 -4.1884721 54.160372 -1990.1953 0 1816700 -1990.1956 -1990.1956 21.386533 34.012687 2.2936697 27.853243 -1990.1956 0 1816800 -1990.1956 -1990.1956 -9.7894472 29.078647 -50.40036 -8.0466292 -1990.1956 0 1816900 -1990.1956 -1990.1956 -5.1284585 -8.5646825 -4.0822174 -2.7384757 -1990.1956 0 1817000 -1990.1956 -1990.1956 0.67662443 0.58997466 0.72942766 0.71047098 -1990.1956 0 1817100 -1990.1956 -1990.1956 0.48899926 0.44831573 1.0328364 -0.014154352 -1990.1956 0 1817200 -1990.1956 -1990.1956 0.15057911 -0.12071489 -0.0088435289 0.58129575 -1990.1956 0 1817300 -1990.1956 -1990.1956 0.0073311771 0.054677382 0.023958498 -0.056642349 -1990.1956 0 1817400 -1990.1956 -1990.1956 0.0060570801 0.0013955091 0.0031500863 0.013625645 -1990.1956 0 1817500 -1990.1956 -1990.1956 -0.00038852267 -0.0011592375 -0.00041865605 0.00041232551 -1990.1956 0 1817600 -1990.1956 -1990.1956 -5.8621542e-05 -0.00014230786 2.5550708e-05 -5.9107476e-05 -1990.1956 0 1817700 -1990.1956 -1990.1956 -5.0949024e-08 -6.1321115e-08 -5.4084109e-08 -3.744185e-08 -1990.1956 0 1817718 -1990.1956 -1990.1956 -2.6377757e-08 4.8250297e-09 -2.5118089e-08 -5.8840212e-08 -1990.1956 0 Loop time of 4.40358 on 1 procs for 1205 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 = -1990.16613054 -1990.19560034 -1990.19560034 Force two-norm initial, final = 10.1733 5.55755e-11 Force max component initial, final = 9.67351 4.24852e-11 Final line search alpha, max atom move = 1 4.24852e-11 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4305 | 3.4305 | 3.4305 | 0.0 | 77.90 Neigh | 0.37672 | 0.37672 | 0.37672 | 0.0 | 8.55 Comm | 0.1864 | 0.1864 | 0.1864 | 0.0 | 4.23 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.01 Modify | 0.0013502 | 0.0013502 | 0.0013502 | 0.0 | 0.03 Other | | 0.4082 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 172 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817718 -1989.8059 -1989.8059 2962.1342 -853.87342 96.669882 9643.6062 -1989.8059 0 1817800 -1989.8212 -1989.8212 -7.6377786 -41.614795 -0.63233643 19.333795 -1989.8212 0 1817900 -1989.8213 -1989.8213 0.77502539 26.295503 -43.892252 19.921826 -1989.8213 0 1818000 -1989.8213 -1989.8213 0.42409604 2.5188577 -1.2820702 0.035500629 -1989.8213 0 1818100 -1989.8213 -1989.8213 -0.68496305 -0.95043331 -2.6928338 1.5883779 -1989.8213 0 1818200 -1989.8213 -1989.8213 -0.31246172 -0.37456632 -0.5870348 0.024215955 -1989.8213 0 1818204 -1989.8213 -1989.8213 0.29906706 0.24078866 -0.057444984 0.71385751 -1989.8213 0 Loop time of 1.67095 on 1 procs for 486 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 = -1989.80588286 -1989.82131465 -1989.82131465 Force two-norm initial, final = 7.31277 0.000579336 Force max component initial, final = 6.96486 0.000515569 Final line search alpha, max atom move = 1 0.000515569 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1517 | 1.1517 | 1.1517 | 0.0 | 68.93 Neigh | 0.28319 | 0.28319 | 0.28319 | 0.0 | 16.95 Comm | 0.060215 | 0.060215 | 0.060215 | 0.0 | 3.60 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.03 Other | | 0.1751 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62482 ave 62482 max 62482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62482 Ave neighs/atom = 538.638 Neighbor list builds = 140 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818204 -1989.5835 -1989.5835 1809.7703 -543.04349 23.189032 5949.1653 -1989.5835 0 1818300 -1989.5894 -1989.5894 -33.94775 -30.480914 -3.3874136 -67.974923 -1989.5894 0 1818400 -1989.5894 -1989.5894 5.9549712 10.065074 3.5832305 4.2166097 -1989.5894 0 1818500 -1989.5894 -1989.5894 -0.23983993 -2.1537827 0.56702538 0.86723758 -1989.5894 0 1818600 -1989.5894 -1989.5894 -0.0010905751 0.026159393 0.037125513 -0.066556631 -1989.5894 0 1818700 -1989.5894 -1989.5894 0.0036264495 -0.0016577536 0.0052653327 0.0072717693 -1989.5894 0 1818800 -1989.5894 -1989.5894 0.00011986535 0.00016920638 9.6821691e-05 9.3567988e-05 -1989.5894 0 1818900 -1989.5894 -1989.5894 -1.9271128e-06 2.0247418e-05 2.7222229e-05 -5.3250985e-05 -1989.5894 0 1818986 -1989.5894 -1989.5894 2.3448238e-07 -1.2235522e-08 1.7334554e-07 5.4233712e-07 -1989.5894 0 Loop time of 2.8069 on 1 procs for 782 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 = -1989.5834785 -1989.5894052 -1989.5894052 Force two-norm initial, final = 4.51022 6.27291e-10 Force max component initial, final = 4.29746 3.91766e-10 Final line search alpha, max atom move = 1 3.91766e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1094 | 2.1094 | 2.1094 | 0.0 | 75.15 Neigh | 0.26224 | 0.26224 | 0.26224 | 0.0 | 9.34 Comm | 0.12518 | 0.12518 | 0.12518 | 0.0 | 4.46 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.03 Other | | 0.3089 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62405 ave 62405 max 62405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62405 Ave neighs/atom = 537.974 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818986 -1989.4958 -1989.4958 703.10922 -172.92801 -9.7319363 2291.9876 -1989.4958 0 1819000 -1989.4966 -1989.4966 -649.35649 -335.5422 -1246.7938 -365.73342 -1989.4966 0 1819100 -1989.4967 -1989.4967 3.2287563 11.936811 0.90889469 -3.1594374 -1989.4967 0 1819200 -1989.4967 -1989.4967 -5.0146139 -0.81873523 -11.769037 -2.45607 -1989.4967 0 1819300 -1989.4967 -1989.4967 -0.46095784 -0.81466464 -0.34915166 -0.21905724 -1989.4967 0 1819400 -1989.4967 -1989.4967 0.027900735 0.022551456 0.035329671 0.025821079 -1989.4967 0 1819500 -1989.4967 -1989.4967 0.0010566005 0.0034429639 -0.00093946179 0.00066629929 -1989.4967 0 1819600 -1989.4967 -1989.4967 4.9281792e-05 1.7085512e-05 5.7634266e-05 7.31256e-05 -1989.4967 0 1819700 -1989.4967 -1989.4967 -8.17698e-09 -1.1531522e-06 2.9047207e-07 8.3814917e-07 -1989.4967 0 1819765 -1989.4967 -1989.4967 4.14388e-08 1.4504479e-08 7.1168794e-08 3.8643127e-08 -1989.4967 0 Loop time of 2.7385 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 = -1989.49581523 -1989.49674901 -1989.49674901 Force two-norm initial, final = 1.73972 6.95338e-11 Force max component initial, final = 1.65584 5.1418e-11 Final line search alpha, max atom move = 1 5.1418e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0834 | 2.0834 | 2.0834 | 0.0 | 76.08 Neigh | 0.21849 | 0.21849 | 0.21849 | 0.0 | 7.98 Comm | 0.099453 | 0.099453 | 0.099453 | 0.0 | 3.63 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.03 Other | | 0.3361 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62461 ave 62461 max 62461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62461 Ave neighs/atom = 538.457 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 : 1819765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819765 -1989.5418 -1989.5418 -255.69916 226.07144 -2.5940977 -990.57482 -1989.5418 0 1819800 -1989.542 -1989.542 16.190206 28.294883 -5.5463876 25.822122 -1989.542 0 1819900 -1989.542 -1989.542 1.3144204 -1.5967342 2.4297066 3.1102889 -1989.542 0 1820000 -1989.542 -1989.542 0.35740744 -0.25621566 2.6526409 -1.324203 -1989.542 0 1820100 -1989.542 -1989.542 -0.055455242 0.11338186 0.079503972 -0.35925156 -1989.542 0 1820200 -1989.542 -1989.542 0.004783111 0.0039412889 0.0063106171 0.0040974268 -1989.542 0 1820259 -1989.542 -1989.542 -3.2196599e-05 -4.0685951e-05 -3.3236322e-05 -2.2667523e-05 -1989.542 0 Loop time of 1.13746 on 1 procs for 494 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 = -1989.54183615 -1989.54203402 -1989.54203402 Force two-norm initial, final = 0.772875 4.86785e-08 Force max component initial, final = 0.715673 2.93942e-08 Final line search alpha, max atom move = 1 2.93942e-08 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89726 | 0.89726 | 0.89726 | 0.0 | 78.88 Neigh | 0.070626 | 0.070626 | 0.070626 | 0.0 | 6.21 Comm | 0.047005 | 0.047005 | 0.047005 | 0.0 | 4.13 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.05 Other | | 0.1218 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62397 ave 62397 max 62397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62397 Ave neighs/atom = 537.905 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 : 1820259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820259 -1989.7215 -1989.7215 -1389.3857 344.19036 -2.0978082 -4510.2496 -1989.7215 0 1820300 -1989.7249 -1989.7249 32.189618 97.633941 -49.372399 48.307312 -1989.7249 0 1820400 -1989.7251 -1989.7251 -13.186759 -39.836412 -37.7181 37.994235 -1989.7251 0 1820500 -1989.7251 -1989.7251 -1.1495972 -5.8946626 -8.5191991 10.96507 -1989.7251 0 1820600 -1989.7251 -1989.7251 -0.47637381 -0.49730319 -6.0466514 5.1148331 -1989.7251 0 1820700 -1989.7251 -1989.7251 0.025060126 0.064799106 0.034428867 -0.024047595 -1989.7251 0 1820800 -1989.7251 -1989.7251 0.0069817221 0.016694364 -0.0060691036 0.010319906 -1989.7251 0 1820900 -1989.7251 -1989.7251 4.4653387e-05 0.00020610732 -0.00018332254 0.00011117538 -1989.7251 0 1821000 -1989.7251 -1989.7251 -3.3797954e-07 -6.7965535e-07 -6.8522368e-07 3.509404e-07 -1989.7251 0 1821006 -1989.7251 -1989.7251 -6.7841689e-08 -4.9345085e-08 -1.0534357e-07 -4.8836415e-08 -1989.7251 0 Loop time of 2.7138 on 1 procs for 747 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 = -1989.7215135 -1989.72510407 -1989.72510407 Force two-norm initial, final = 3.41484 1.21744e-10 Force max component initial, final = 3.25852 7.61009e-11 Final line search alpha, max atom move = 1 7.61009e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.968 | 1.968 | 1.968 | 0.0 | 72.52 Neigh | 0.29327 | 0.29327 | 0.29327 | 0.0 | 10.81 Comm | 0.093656 | 0.093656 | 0.093656 | 0.0 | 3.45 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.03 Other | | 0.3579 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62413 ave 62413 max 62413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62413 Ave neighs/atom = 538.043 Neighbor list builds = 133 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 : 1821006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821006 -1990.0373 -1990.0373 -2418.4754 675.05109 -100.60524 -7829.8722 -1990.0373 0 1821100 -1990.0482 -1990.0482 66.304802 137.63941 -34.576619 95.851618 -1990.0482 0 1821200 -1990.0483 -1990.0483 -34.051528 10.285771 -45.542099 -66.898257 -1990.0483 0 1821300 -1990.0483 -1990.0483 10.696305 -6.5731524 26.182516 12.479553 -1990.0483 0 1821400 -1990.0483 -1990.0483 0.67151278 1.280169 1.5542948 -0.81992551 -1990.0483 0 1821500 -1990.0483 -1990.0483 0.060543152 -0.092956346 0.13393011 0.14065569 -1990.0483 0 1821600 -1990.0483 -1990.0483 0.045548646 0.036671452 -0.061855609 0.1618301 -1990.0483 0 1821700 -1990.0483 -1990.0483 0.014613417 0.035873225 -0.0074164618 0.015383487 -1990.0483 0 1821800 -1990.0483 -1990.0483 0.018436213 0.0060215408 0.031697633 0.017589465 -1990.0483 0 1821900 -1990.0483 -1990.0483 0.00049280711 0.0006050245 0.00047569957 0.00039769725 -1990.0483 0 1821966 -1990.0483 -1990.0483 1.5476461e-05 0.00011266235 -5.632964e-05 -9.9033296e-06 -1990.0483 0 Loop time of 3.23556 on 1 procs for 960 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 = -1990.03729831 -1990.04834249 -1990.04834249 Force two-norm initial, final = 5.93387 9.32395e-08 Force max component initial, final = 5.65631 8.13731e-08 Final line search alpha, max atom move = 1 8.13731e-08 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4815 | 2.4815 | 2.4815 | 0.0 | 76.69 Neigh | 0.36308 | 0.36308 | 0.36308 | 0.0 | 11.22 Comm | 0.10729 | 0.10729 | 0.10729 | 0.0 | 3.32 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.03 Other | | 0.2824 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62477 ave 62477 max 62477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62477 Ave neighs/atom = 538.595 Neighbor list builds = 160 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821966 -1990.4943 -1990.4943 -3443.9252 919.54772 -154.11636 -11097.207 -1990.4943 0 1822000 -1990.515 -1990.515 18.855143 123.10937 365.63627 -432.18021 -1990.515 0 1822100 -1990.5169 -1990.5169 -21.140823 6.1843488 -25.341023 -44.265796 -1990.5169 0 1822200 -1990.517 -1990.517 9.0354969 0.66258569 9.2106439 17.233261 -1990.517 0 1822300 -1990.517 -1990.517 3.4355442 -9.3874898 9.0525313 10.641591 -1990.517 0 1822400 -1990.517 -1990.517 2.5499935 3.8882289 0.72569392 3.0360577 -1990.517 0 1822500 -1990.517 -1990.517 0.6801565 1.0994905 0.40189865 0.53908032 -1990.517 0 1822600 -1990.517 -1990.517 -0.10764905 -0.38150019 0.16344243 -0.10488941 -1990.517 0 1822700 -1990.517 -1990.517 0.0026176532 0.0094144108 0.0034429388 -0.00500439 -1990.517 0 1822800 -1990.517 -1990.517 3.0764547e-05 -0.00023453798 0.00013004242 0.00019678919 -1990.517 0 1822900 -1990.517 -1990.517 8.1218661e-07 -1.4758782e-05 4.0960475e-06 1.3099294e-05 -1990.517 0 1822997 -1990.517 -1990.517 -4.2284415e-07 1.0480546e-06 -1.3949328e-06 -9.2165419e-07 -1990.517 0 Loop time of 3.67375 on 1 procs for 1031 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 = -1990.49432712 -1990.51696997 -1990.51696997 Force two-norm initial, final = 8.40949 1.42851e-09 Force max component initial, final = 8.01532 1.00732e-09 Final line search alpha, max atom move = 1 1.00732e-09 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.825 | 2.825 | 2.825 | 0.0 | 76.90 Neigh | 0.30157 | 0.30157 | 0.30157 | 0.0 | 8.21 Comm | 0.13928 | 0.13928 | 0.13928 | 0.0 | 3.79 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.03 Other | | 0.4064 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 539.147 Neighbor list builds = 152 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822997 -1991.0998 -1991.0998 -4406.0436 1134.4463 -132.00249 -14220.575 -1991.0998 0 1823000 -1991.1071 -1991.1071 -467.59318 -11035.077 -6016.3254 15648.623 -1991.1071 0 1823100 -1991.1378 -1991.1378 -418.99138 -19.563093 -727.53121 -509.87985 -1991.1378 0 1823200 -1991.1381 -1991.1381 -16.371429 0.43307978 -28.168339 -21.379029 -1991.1381 0 1823300 -1991.1381 -1991.1381 -10.894666 -28.870201 -12.624167 8.8103715 -1991.1381 0 1823400 -1991.1381 -1991.1381 -4.5307141 -3.6930192 -3.8295698 -6.0695532 -1991.1381 0 1823500 -1991.1381 -1991.1381 -0.10264276 0.08248673 0.047285718 -0.43770072 -1991.1381 0 1823600 -1991.1381 -1991.1381 0.016726555 0.012763259 0.021229961 0.016186445 -1991.1381 0 1823681 -1991.1381 -1991.1381 0.00044711361 0.00022897414 -3.1755135e-05 0.0011441218 -1991.1381 0 Loop time of 2.58133 on 1 procs for 684 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 = -1991.09983609 -1991.13813974 -1991.13813974 Force two-norm initial, final = 10.7817 1.07906e-06 Force max component initial, final = 10.2689 8.26183e-07 Final line search alpha, max atom move = 1 8.26183e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8296 | 1.8296 | 1.8296 | 0.0 | 70.88 Neigh | 0.44462 | 0.44462 | 0.44462 | 0.0 | 17.22 Comm | 0.12448 | 0.12448 | 0.12448 | 0.0 | 4.82 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.03 Other | | 0.1817 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 194 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 : 1823681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823681 -1991.8608 -1991.8608 -5527.134 1120.1077 -213.45653 -17488.053 -1991.8608 0 1823700 -1991.911 -1991.911 -1406.9702 -1106.1639 -4361.1531 1246.4064 -1991.911 0 1823800 -1991.9193 -1991.9193 -32.128665 -51.703648 -34.740441 -9.9419062 -1991.9193 0 1823900 -1991.9194 -1991.9194 -5.7167509 -33.04705 -46.289932 62.186728 -1991.9194 0 1824000 -1991.9194 -1991.9194 0.33965224 -4.4300713 0.83812242 4.6109056 -1991.9194 0 1824100 -1991.9194 -1991.9194 -3.5638396 -0.97824938 0.62106129 -10.334331 -1991.9194 0 1824192 -1991.9194 -1991.9194 -0.025288368 0.062320326 -0.077981726 -0.060203703 -1991.9194 0 Loop time of 1.91545 on 1 procs for 511 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 = -1991.86075418 -1991.91944803 -1991.91944803 Force two-norm initial, final = 13.2432 0.000124483 Force max component initial, final = 12.6245 5.62758e-05 Final line search alpha, max atom move = 1 5.62758e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2573 | 1.2573 | 1.2573 | 0.0 | 65.64 Neigh | 0.38802 | 0.38802 | 0.38802 | 0.0 | 20.26 Comm | 0.092044 | 0.092044 | 0.092044 | 0.0 | 4.81 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.03 Other | | 0.1775 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 180 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 : 1824192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824192 -1992.7853 -1992.7853 -6580.9782 1121.7129 -271.67494 -20592.972 -1992.7853 0 1824200 -1992.8413 -1992.8413 -512.28564 -565.68312 1213.5952 -2184.769 -1992.8413 0 1824300 -1992.8678 -1992.8678 252.4954 440.0713 60.186894 257.22799 -1992.8678 0 1824400 -1992.8684 -1992.8684 15.960471 11.970593 12.154446 23.756375 -1992.8684 0 1824500 -1992.8684 -1992.8684 -10.453057 -9.9509852 -18.391286 -3.0169012 -1992.8684 0 1824600 -1992.8684 -1992.8684 1.9422293 1.3190986 3.6956699 0.81191947 -1992.8684 0 1824700 -1992.8684 -1992.8684 -2.2992438 -2.524944 -2.3048309 -2.0679564 -1992.8684 0 1824800 -1992.8684 -1992.8684 -0.72575145 -0.47731462 -1.1336289 -0.5663108 -1992.8684 0 1824900 -1992.8684 -1992.8684 -2.1049785 -3.446683 -0.71771877 -2.1505338 -1992.8684 0 1825000 -1992.8684 -1992.8684 -0.014945233 0.017229948 0.089866489 -0.15193214 -1992.8684 0 1825100 -1992.8684 -1992.8684 0.094162718 0.077268091 0.10473662 0.10048344 -1992.8684 0 1825200 -1992.8684 -1992.8684 -0.11678737 -0.1632409 -0.29281662 0.10569542 -1992.8684 0 1825300 -1992.8684 -1992.8684 0.061063197 0.067045683 0.049664604 0.066479305 -1992.8684 0 1825400 -1992.8684 -1992.8684 0.00030047102 0.00016283092 0.00019344273 0.00054513942 -1992.8684 0 1825500 -1992.8684 -1992.8684 7.7851417e-06 1.4272737e-05 6.45739e-06 2.6252976e-06 -1992.8684 0 1825600 -1992.8684 -1992.8684 -3.0923196e-08 1.3338708e-07 9.4798782e-08 -3.2095545e-07 -1992.8684 0 1825679 -1992.8684 -1992.8684 3.8148252e-08 2.6799259e-08 -1.0718764e-08 9.8364262e-08 -1992.8684 0 Loop time of 4.47684 on 1 procs for 1487 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 = -1992.78527005 -1992.86841331 -1992.86841331 Force two-norm initial, final = 15.5919 9.50384e-11 Force max component initial, final = 14.8604 7.09822e-11 Final line search alpha, max atom move = 1 7.09822e-11 Iterations, force evaluations = 1487 2974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3165 | 3.3165 | 3.3165 | 0.0 | 74.08 Neigh | 0.50861 | 0.50861 | 0.50861 | 0.0 | 11.36 Comm | 0.141 | 0.141 | 0.141 | 0.0 | 3.15 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.01 Modify | 0.0017436 | 0.0017436 | 0.0017436 | 0.0 | 0.04 Other | | 0.5086 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62573 ave 62573 max 62573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62573 Ave neighs/atom = 539.422 Neighbor list builds = 234 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825679 -1993.8795 -1993.8795 -7550.0777 972.26896 -138.7071 -23483.795 -1993.8795 0 1825700 -1993.9766 -1993.9766 189.08198 747.408 733.1594 -913.32147 -1993.9766 0 1825800 -1993.9901 -1993.9901 479.91333 447.65288 645.72956 346.35753 -1993.9901 0 1825900 -1993.9903 -1993.9903 -3.1223828 15.705531 -15.731939 -9.3407405 -1993.9903 0 1826000 -1993.9903 -1993.9903 -6.8272251 -17.245746 -6.879182 3.6432532 -1993.9903 0 1826100 -1993.9903 -1993.9903 1.2513498 3.2093297 0.44514879 0.099570884 -1993.9903 0 1826200 -1993.9903 -1993.9903 0.0034645477 0.0032864108 0.0076585518 -0.00055131944 -1993.9903 0 1826226 -1993.9903 -1993.9903 0.0092708813 -0.05531794 0.0029078924 0.080222692 -1993.9903 0 Loop time of 2.19691 on 1 procs for 547 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 = -1993.87949186 -1993.99033806 -1993.99033806 Force two-norm initial, final = 17.7809 7.05812e-05 Force max component initial, final = 16.939 5.78658e-05 Final line search alpha, max atom move = 1 5.78658e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5443 | 1.5443 | 1.5443 | 0.0 | 70.29 Neigh | 0.3653 | 0.3653 | 0.3653 | 0.0 | 16.63 Comm | 0.099665 | 0.099665 | 0.099665 | 0.0 | 4.54 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.03 Other | | 0.1869 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62581 ave 62581 max 62581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62581 Ave neighs/atom = 539.491 Neighbor list builds = 186 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826226 -1995.1446 -1995.1446 -8575.886 611.97493 -3.5035011 -26336.129 -1995.1446 0 1826300 -1995.2829 -1995.2829 -705.10982 174.93409 -1397.1261 -893.13741 -1995.2829 0 1826400 -1995.2855 -1995.2855 140.02232 212.34135 90.669891 117.05572 -1995.2855 0 1826500 -1995.2856 -1995.2856 -59.206903 -114.87279 -71.237818 8.4898978 -1995.2856 0 1826600 -1995.2856 -1995.2856 0.20773535 1.3597425 -1.2661143 0.52957793 -1995.2856 0 1826700 -1995.2856 -1995.2856 0.59630721 0.8208827 -0.2809719 1.2490108 -1995.2856 0 1826800 -1995.2856 -1995.2856 0.0044457818 0.0046282627 0.013224437 -0.0045153545 -1995.2856 0 1826900 -1995.2856 -1995.2856 0.00084692078 0.0016120038 0.00096530137 -3.6542818e-05 -1995.2856 0 1827000 -1995.2856 -1995.2856 2.0778643e-07 -1.2402995e-05 1.3143076e-05 -1.1672168e-07 -1995.2856 0 1827100 -1995.2856 -1995.2856 2.1988178e-07 3.1770954e-07 -1.2790707e-07 4.6984287e-07 -1995.2856 0 1827119 -1995.2856 -1995.2856 1.9951374e-09 5.2564335e-08 4.0050491e-08 -8.6629414e-08 -1995.2856 0 Loop time of 2.28532 on 1 procs for 893 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 = -1995.14457168 -1995.28556537 -1995.28556537 Force two-norm initial, final = 19.9279 1.11506e-10 Force max component initial, final = 18.9869 6.24566e-11 Final line search alpha, max atom move = 1 6.24566e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5821 | 1.5821 | 1.5821 | 0.0 | 69.23 Neigh | 0.40542 | 0.40542 | 0.40542 | 0.0 | 17.74 Comm | 0.10967 | 0.10967 | 0.10967 | 0.0 | 4.80 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.04 Other | | 0.1869 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 Neighbor list builds = 184 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827119 -1996.5689 -1996.5689 -9333.9274 71.704923 142.71403 -28216.201 -1996.5689 0 1827200 -1996.7346 -1996.7346 -978.1589 -1974.0447 380.32719 -1340.7592 -1996.7346 0 1827300 -1996.7368 -1996.7368 10.142357 -5.7773093 -0.55231047 36.756692 -1996.7368 0 1827400 -1996.7368 -1996.7368 -0.85920985 43.017727 -18.396444 -27.198912 -1996.7368 0 1827500 -1996.7368 -1996.7368 6.9719333 7.47767 6.3453643 7.0927656 -1996.7368 0 1827600 -1996.7368 -1996.7368 -0.45908012 -1.5026508 0.47830269 -0.35289229 -1996.7368 0 1827700 -1996.7368 -1996.7368 -0.20084865 -0.26317262 -0.077964863 -0.26140847 -1996.7368 0 1827800 -1996.7368 -1996.7368 -0.26732868 0.11649015 -0.24383589 -0.67464028 -1996.7368 0 1827900 -1996.7368 -1996.7368 0.042574897 -0.089484813 0.14470429 0.072505218 -1996.7368 0 1828000 -1996.7368 -1996.7368 0.0014507976 0.0023497568 -0.00087486362 0.0028774998 -1996.7368 0 1828100 -1996.7368 -1996.7368 0.00036523982 0.00056900647 0.0002214396 0.00030527338 -1996.7368 0 1828200 -1996.7368 -1996.7368 6.4848986e-06 -2.4753367e-05 3.7628309e-05 6.5797537e-06 -1996.7368 0 1828243 -1996.7368 -1996.7368 -2.6941022e-06 -8.5166734e-07 -4.8412179e-06 -2.3894214e-06 -1996.7368 0 Loop time of 3.11696 on 1 procs for 1124 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 = -1996.56888385 -1996.73683301 -1996.73683301 Force two-norm initial, final = 21.3788 4.52154e-09 Force max component initial, final = 20.331 3.48645e-09 Final line search alpha, max atom move = 1 3.48645e-09 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2981 | 2.2981 | 2.2981 | 0.0 | 73.73 Neigh | 0.38565 | 0.38565 | 0.38565 | 0.0 | 12.37 Comm | 0.11743 | 0.11743 | 0.11743 | 0.0 | 3.77 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.0094132 | 0.0094132 | 0.0094132 | 0.0 | 0.30 Other | | 0.3061 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 188 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828243 -1998.1151 -1998.1151 -9934.6397 -755.64866 507.56827 -29555.839 -1998.1151 0 1828300 -1998.2964 -1998.2964 123.83136 -6.0728318 2346.7855 -1969.2186 -1998.2964 0 1828400 -1998.302 -1998.302 -13.119964 47.949916 -25.67939 -61.630418 -1998.302 0 1828500 -1998.3021 -1998.3021 -4.9231416 16.402789 4.7144927 -35.886707 -1998.3021 0 1828600 -1998.3021 -1998.3021 -0.68918649 2.424196 -4.1027039 -0.38905154 -1998.3021 0 1828700 -1998.3021 -1998.3021 -0.0056920083 0.27881043 0.13830381 -0.43419026 -1998.3021 0 1828800 -1998.3021 -1998.3021 -0.17238539 -0.24434804 -0.16572161 -0.10708652 -1998.3021 0 1828897 -1998.3021 -1998.3021 -0.022128904 -0.02677575 -0.0059105818 -0.03370038 -1998.3021 0 Loop time of 1.97222 on 1 procs for 654 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 = -1998.1151088 -1998.30207994 -1998.30207994 Force two-norm initial, final = 22.4128 3.28159e-05 Force max component initial, final = 21.2835 2.42697e-05 Final line search alpha, max atom move = 1 2.42697e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.251 | 1.251 | 1.251 | 0.0 | 63.43 Neigh | 0.37956 | 0.37956 | 0.37956 | 0.0 | 19.25 Comm | 0.076859 | 0.076859 | 0.076859 | 0.0 | 3.90 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.04 Other | | 0.2639 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 218 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828897 -1999.7089 -1999.7089 -9941.7145 -1925.004 1103.1003 -29003.24 -1999.7089 0 1828900 -1999.7454 -1999.7454 1133.8782 -12667.302 -22947.351 39016.288 -1999.7454 0 1829000 -1999.8943 -1999.8943 -1890.5767 -2277.6326 -1279.7323 -2114.3651 -1999.8943 0 1829100 -1999.8946 -1999.8946 27.801551 -23.322859 -64.568808 171.29632 -1999.8946 0 1829200 -1999.8946 -1999.8946 33.124159 30.782184 35.299917 33.290377 -1999.8946 0 1829300 -1999.8946 -1999.8946 0.71147237 -14.19468 9.3510369 6.9780604 -1999.8946 0 1829400 -1999.8946 -1999.8946 -0.46503559 -0.36607158 -0.56498494 -0.46405025 -1999.8946 0 1829500 -1999.8946 -1999.8946 -0.41794631 -0.33860329 -1.1061761 0.19094042 -1999.8946 0 1829600 -1999.8946 -1999.8946 -0.13933512 -0.66496066 -0.91747045 1.1644258 -1999.8946 0 1829700 -1999.8946 -1999.8946 0.04101057 0.031038133 0.041859855 0.050133723 -1999.8946 0 1829708 -1999.8946 -1999.8946 0.061622605 0.056515841 -0.061222593 0.18957457 -1999.8946 0 Loop time of 3.26056 on 1 procs for 811 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 = -1999.70890148 -1999.89463361 -1999.89463361 Force two-norm initial, final = 22.0828 0.000153961 Force max component initial, final = 20.8728 0.000136444 Final line search alpha, max atom move = 1 0.000136444 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1637 | 2.1637 | 2.1637 | 0.0 | 66.36 Neigh | 0.55646 | 0.55646 | 0.55646 | 0.0 | 17.07 Comm | 0.19613 | 0.19613 | 0.19613 | 0.0 | 6.02 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.01 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.03 Other | | 0.343 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 248 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829708 -2001.2177 -2001.2177 -9377.1967 -3290.9153 1853.6638 -26694.339 -2001.2177 0 1829800 -2001.3728 -2001.3728 -413.22636 -709.84069 174.08638 -703.92476 -2001.3728 0 1829900 -2001.3744 -2001.3744 12.775631 -67.986623 179.29302 -72.979503 -2001.3744 0 1830000 -2001.3745 -2001.3745 3.9499923 9.8184162 -1.4051082 3.436669 -2001.3745 0 1830100 -2001.3745 -2001.3745 -1.1883992 -2.1174073 0.91899595 -2.3667863 -2001.3745 0 1830200 -2001.3745 -2001.3745 -1.5436728 -0.82974816 -1.138404 -2.6628663 -2001.3745 0 1830300 -2001.3745 -2001.3745 -0.11050441 -0.030917462 -0.27587111 -0.024724675 -2001.3745 0 1830400 -2001.3745 -2001.3745 -0.018662051 -0.1305344 -0.0067452167 0.081293468 -2001.3745 0 1830500 -2001.3745 -2001.3745 -0.00039433938 -0.00037364678 -0.00041589119 -0.00039348016 -2001.3745 0 1830600 -2001.3745 -2001.3745 -9.1430267e-06 1.8444906e-05 1.1904289e-05 -5.7778275e-05 -2001.3745 0 1830686 -2001.3745 -2001.3745 -2.8208565e-07 7.8711981e-07 1.6584233e-07 -1.7992191e-06 -2001.3745 0 Loop time of 2.51441 on 1 procs for 978 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 = -2001.2176576 -2001.37449497 -2001.37449497 Force two-norm initial, final = 20.4585 1.42795e-09 Force max component initial, final = 19.2 1.29423e-09 Final line search alpha, max atom move = 1 1.29423e-09 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8483 | 1.8483 | 1.8483 | 0.0 | 73.51 Neigh | 0.28403 | 0.28403 | 0.28403 | 0.0 | 11.30 Comm | 0.11713 | 0.11713 | 0.11713 | 0.0 | 4.66 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.05 Other | | 0.2635 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62754 ave 62754 max 62754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62754 Ave neighs/atom = 540.983 Neighbor list builds = 188 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 : 1830686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830686 -2002.4575 -2002.4575 -7542.256 -4692.7729 3115.2945 -21049.29 -2002.4575 0 1830700 -2002.5359 -2002.5359 -1137.3392 -2642.9924 124.9851 -894.01024 -2002.5359 0 1830800 -2002.5551 -2002.5551 -221.16798 -16.202008 659.36071 -1306.6627 -2002.5551 0 1830900 -2002.5555 -2002.5555 -8.5336819 -1.3801874 -0.20784703 -24.013011 -2002.5555 0 1831000 -2002.5555 -2002.5555 7.8423776 25.05043 -12.650393 11.127096 -2002.5555 0 1831100 -2002.5555 -2002.5555 -0.24258994 -0.36094844 0.41874885 -0.78557023 -2002.5555 0 1831200 -2002.5555 -2002.5555 -0.51431601 -0.30622502 -0.40601227 -0.83071073 -2002.5555 0 1831300 -2002.5555 -2002.5555 -0.23977941 -0.19328669 -0.075988722 -0.45006282 -2002.5555 0 1831400 -2002.5555 -2002.5555 -0.72980932 -0.54833096 -0.89044788 -0.75064912 -2002.5555 0 1831500 -2002.5555 -2002.5555 0.062742325 0.054406978 0.065922106 0.067897893 -2002.5555 0 1831600 -2002.5555 -2002.5555 0.0086433568 0.012972752 0.0085352775 0.0044220409 -2002.5555 0 1831700 -2002.5555 -2002.5555 -0.0012590819 -0.0016538324 -0.0011920243 -0.00093138909 -2002.5555 0 1831800 -2002.5555 -2002.5555 -4.2434453e-08 4.9900795e-06 -5.2707941e-06 1.5341126e-07 -2002.5555 0 1831802 -2002.5555 -2002.5555 0.00014201488 0.00013016869 0.00015106406 0.0001448119 -2002.5555 0 Loop time of 3.35546 on 1 procs for 1116 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 = -2002.45745927 -2002.55554642 -2002.55554642 Force two-norm initial, final = 16.5233 1.77653e-07 Force max component initial, final = 15.1319 1.08542e-07 Final line search alpha, max atom move = 1 1.08542e-07 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4336 | 2.4336 | 2.4336 | 0.0 | 72.53 Neigh | 0.47962 | 0.47962 | 0.47962 | 0.0 | 14.29 Comm | 0.12228 | 0.12228 | 0.12228 | 0.0 | 3.64 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0012996 | 0.0012996 | 0.0012996 | 0.0 | 0.04 Other | | 0.3184 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 213 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831802 -2003.2298 -2003.2298 -4876.0526 -6095.0068 4558.5081 -13091.659 -2003.2298 0 1831900 -2003.2658 -2003.2658 79.866583 85.235863 320.55626 -166.19237 -2003.2658 0 1832000 -2003.266 -2003.266 4.5838568 24.439671 -18.182962 7.4948613 -2003.266 0 1832100 -2003.266 -2003.266 2.2733529 -3.3798277 9.0299236 1.1699627 -2003.266 0 1832200 -2003.266 -2003.266 -0.36519448 -0.48842795 -0.12622779 -0.48092771 -2003.266 0 1832300 -2003.266 -2003.266 -0.032891303 0.0015136347 -0.053487687 -0.046699858 -2003.266 0 1832400 -2003.266 -2003.266 0.015646044 0.014775334 0.013206609 0.018956188 -2003.266 0 1832500 -2003.266 -2003.266 0.009891606 0.0035040579 0.016131707 0.010039054 -2003.266 0 1832600 -2003.266 -2003.266 3.1751552e-05 2.6011608e-05 2.822382e-05 4.1019227e-05 -2003.266 0 1832636 -2003.266 -2003.266 -1.190081e-06 -1.8411509e-06 -1.3159543e-06 -4.1313764e-07 -2003.266 0 Loop time of 2.81299 on 1 procs for 834 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.22975535 -2003.26602357 -2003.26602357 Force two-norm initial, final = 11.3524 2.03633e-09 Force max component initial, final = 9.40759 1.32289e-09 Final line search alpha, max atom move = 1 1.32289e-09 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0629 | 2.0629 | 2.0629 | 0.0 | 73.33 Neigh | 0.37121 | 0.37121 | 0.37121 | 0.0 | 13.20 Comm | 0.09892 | 0.09892 | 0.09892 | 0.0 | 3.52 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.02 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.04 Other | | 0.2785 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62794 ave 62794 max 62794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62794 Ave neighs/atom = 541.328 Neighbor list builds = 178 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832636 -2003.4323 -2003.4323 -1118.7807 -6609.2001 6147.2269 -2894.369 -2003.4323 0 1832700 -2003.435 -2003.435 35.398581 -20.048191 24.378568 101.86537 -2003.435 0 1832800 -2003.4351 -2003.4351 5.5119569 -0.70105267 7.3000546 9.9368689 -2003.4351 0 1832900 -2003.4351 -2003.4351 -1.6989315 -1.647989 -2.6273643 -0.82144137 -2003.4351 0 1833000 -2003.4351 -2003.4351 0.10593419 0.073533922 -0.22935013 0.4736188 -2003.4351 0 1833100 -2003.4351 -2003.4351 -0.088542283 -0.019297319 -0.14284654 -0.10348298 -2003.4351 0 1833200 -2003.4351 -2003.4351 -0.0039260961 -0.013481567 -0.030241705 0.031944984 -2003.4351 0 1833300 -2003.4351 -2003.4351 7.6358434e-07 2.2486235e-06 5.1637078e-06 -5.1215783e-06 -2003.4351 0 1833332 -2003.4351 -2003.4351 3.1494841e-07 6.8744763e-07 2.1768287e-07 3.9714745e-08 -2003.4351 0 Loop time of 1.47627 on 1 procs for 696 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 = -2003.43229276 -2003.43509923 -2003.43509923 Force two-norm initial, final = 6.85188 5.50956e-10 Force max component initial, final = 4.7482 4.93956e-10 Final line search alpha, max atom move = 1 4.93956e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0975 | 1.0975 | 1.0975 | 0.0 | 74.34 Neigh | 0.18646 | 0.18646 | 0.18646 | 0.0 | 12.63 Comm | 0.047344 | 0.047344 | 0.047344 | 0.0 | 3.21 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.05 Other | | 0.144 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 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 : 1833332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833332 -2003.125 -2003.125 2141.3967 -6528.1242 6929.3731 6022.9411 -2003.125 0 1833400 -2003.133 -2003.133 79.53131 6.0231059 381.33334 -148.76251 -2003.133 0 1833500 -2003.1332 -2003.1332 3.8413316 3.7348686 2.47366 5.3154661 -2003.1332 0 1833600 -2003.1332 -2003.1332 0.78333222 2.8045416 -2.1502008 1.6956558 -2003.1332 0 1833700 -2003.1332 -2003.1332 -0.02463581 -0.0095917459 -0.033718339 -0.030597344 -2003.1332 0 1833800 -2003.1332 -2003.1332 -0.0066673641 0.012584752 -0.00071139973 -0.031875444 -2003.1332 0 1833900 -2003.1332 -2003.1332 -4.1009637e-05 3.0917543e-05 -7.1839097e-05 -8.2107357e-05 -2003.1332 0 1834000 -2003.1332 -2003.1332 -5.2219698e-07 1.5675899e-05 1.1384206e-05 -2.8626696e-05 -2003.1332 0 1834100 -2003.1332 -2003.1332 -1.3690818e-07 -4.6242896e-07 3.1231315e-07 -2.6060872e-07 -2003.1332 0 1834115 -2003.1332 -2003.1332 -2.5001914e-07 -2.2260653e-07 -1.6317667e-07 -3.6427423e-07 -2003.1332 0 Loop time of 1.96978 on 1 procs for 783 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 = -2003.12496102 -2003.13316066 -2003.13316066 Force two-norm initial, final = 8.23392 3.29636e-10 Force max component initial, final = 4.97795 2.6168e-10 Final line search alpha, max atom move = 1 2.6168e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5543 | 1.5543 | 1.5543 | 0.0 | 78.91 Neigh | 0.1493 | 0.1493 | 0.1493 | 0.0 | 7.58 Comm | 0.060858 | 0.060858 | 0.060858 | 0.0 | 3.09 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.05 Other | | 0.2042 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 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 : 1834115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834115 -2003.665 -2003.665 -3903.8418 -774.08035 -666.91902 -10270.526 -2003.665 0 1834200 -2003.6864 -2003.6864 -132.8721 -203.80444 -104.93441 -89.877448 -2003.6864 0 1834300 -2003.6868 -2003.6868 4.5524025 1.207461 7.493533 4.9562134 -2003.6868 0 1834400 -2003.6868 -2003.6868 -8.0472485 -6.9264872 -6.2886896 -10.926569 -2003.6868 0 1834500 -2003.6868 -2003.6868 5.2069318 4.9124609 7.9635837 2.7447508 -2003.6868 0 1834600 -2003.6868 -2003.6868 0.12277873 -0.57442263 0.99591181 -0.053153003 -2003.6868 0 1834700 -2003.6868 -2003.6868 0.18947521 0.025071629 0.3102546 0.2330994 -2003.6868 0 1834800 -2003.6868 -2003.6868 0.033725605 -0.020801768 0.058388133 0.063590449 -2003.6868 0 1834900 -2003.6868 -2003.6868 8.5034506e-06 1.2389755e-05 5.1500197e-06 7.9705774e-06 -2003.6868 0 1835000 -2003.6868 -2003.6868 -3.9327982e-07 -4.437355e-07 -4.3651223e-07 -2.9959172e-07 -2003.6868 0 1835040 -2003.6868 -2003.6868 -5.2784778e-08 -2.0021249e-07 -1.3286702e-07 1.7472517e-07 -2003.6868 0 Loop time of 1.97699 on 1 procs for 925 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 = -2003.6649547 -2003.68678635 -2003.68678635 Force two-norm initial, final = 7.83953 2.19829e-10 Force max component initial, final = 7.37889 1.43815e-10 Final line search alpha, max atom move = 1 1.43815e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5833 | 1.5833 | 1.5833 | 0.0 | 80.09 Neigh | 0.13544 | 0.13544 | 0.13544 | 0.0 | 6.85 Comm | 0.071562 | 0.071562 | 0.071562 | 0.0 | 3.62 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.05 Other | | 0.1855 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835040 -2003.1378 -2003.1378 3921.8393 -6397.7659 7721.0056 10442.278 -2003.1378 0 1835100 -2003.1591 -2003.1591 -390.68644 24.298062 -141.04792 -1055.3095 -2003.1591 0 1835200 -2003.1596 -2003.1596 -38.696901 -83.130325 25.822128 -58.782506 -2003.1596 0 1835300 -2003.1597 -2003.1597 -3.6669382 0.75956481 -5.0453149 -6.7150645 -2003.1597 0 1835400 -2003.1597 -2003.1597 -1.6919333 0.81767284 -1.4696336 -4.4238391 -2003.1597 0 1835500 -2003.1597 -2003.1597 4.5046221 -2.5276027 6.6943669 9.3471021 -2003.1597 0 1835600 -2003.1597 -2003.1597 0.4691664 0.46131056 0.57997954 0.36620912 -2003.1597 0 1835700 -2003.1597 -2003.1597 0.010202658 0.028508652 -0.043523032 0.045622354 -2003.1597 0 1835720 -2003.1597 -2003.1597 0.080323951 0.019728489 0.12513979 0.096103578 -2003.1597 0 Loop time of 2.09588 on 1 procs for 680 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 = -2003.13777614 -2003.15965158 -2003.15965158 Force two-norm initial, final = 10.7249 0.000136827 Force max component initial, final = 7.5009 8.98884e-05 Final line search alpha, max atom move = 1 8.98884e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5195 | 1.5195 | 1.5195 | 0.0 | 72.50 Neigh | 0.33353 | 0.33353 | 0.33353 | 0.0 | 15.91 Comm | 0.064436 | 0.064436 | 0.064436 | 0.0 | 3.07 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.04 Other | | 0.1774 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 154 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835720 -2002.4258 -2002.4258 5169.3387 -5456.1403 7051.1141 13913.042 -2002.4258 0 1835800 -2002.4626 -2002.4626 437.49655 1099.2002 390.03694 -176.74753 -2002.4626 0 1835900 -2002.4629 -2002.4629 -15.184335 2.5870748 -4.900464 -43.239617 -2002.4629 0 1836000 -2002.4629 -2002.4629 -5.194913 -16.310917 -1.6050223 2.3312002 -2002.4629 0 1836100 -2002.4629 -2002.4629 -1.4092781 0.86754531 -3.588019 -1.5073607 -2002.4629 0 1836200 -2002.4629 -2002.4629 -0.47550847 -1.6670355 -1.0750283 1.3155384 -2002.4629 0 1836300 -2002.4629 -2002.4629 0.16773908 0.078348509 0.35700696 0.067861756 -2002.4629 0 1836400 -2002.4629 -2002.4629 0.008979486 0.058589194 0.10087856 -0.1325293 -2002.4629 0 1836500 -2002.4629 -2002.4629 -0.017806303 0.029968748 -0.019880747 -0.06350691 -2002.4629 0 1836600 -2002.4629 -2002.4629 -8.692094e-05 0.00011833759 0.00038953459 -0.000768635 -2002.4629 0 1836700 -2002.4629 -2002.4629 -0.00024913137 -0.00024336024 0.00055757937 -0.0010616132 -2002.4629 0 1836800 -2002.4629 -2002.4629 5.0640521e-07 1.2265688e-07 9.0526192e-07 4.9129684e-07 -2002.4629 0 1836849 -2002.4629 -2002.4629 -8.8821589e-08 5.6352629e-08 -2.2330949e-07 -9.950791e-08 -2002.4629 0 Loop time of 3.56937 on 1 procs for 1129 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 = -2002.42582253 -2002.46293298 -2002.46293298 Force two-norm initial, final = 12.3766 3.15857e-10 Force max component initial, final = 9.99575 1.60452e-10 Final line search alpha, max atom move = 1 1.60452e-10 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.86 | 2.86 | 2.86 | 0.0 | 80.12 Neigh | 0.19186 | 0.19186 | 0.19186 | 0.0 | 5.38 Comm | 0.17369 | 0.17369 | 0.17369 | 0.0 | 4.87 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.0014267 | 0.0014267 | 0.0014267 | 0.0 | 0.04 Other | | 0.3421 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 132 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836849 -2001.7007 -2001.7007 5422.0309 -4562.6222 6209.5656 14619.149 -2001.7007 0 1836900 -2001.739 -2001.739 74.03281 121.19743 366.70175 -265.80075 -2001.739 0 1837000 -2001.7404 -2001.7404 -85.221269 30.673407 -143.15421 -143.183 -2001.7404 0 1837100 -2001.7404 -2001.7404 48.068296 97.289301 28.810971 18.104618 -2001.7404 0 1837200 -2001.7404 -2001.7404 2.1227529 -0.61675332 1.7000726 5.2849393 -2001.7404 0 1837300 -2001.7404 -2001.7404 0.10851903 0.37555981 -0.18822813 0.13822542 -2001.7404 0 1837400 -2001.7404 -2001.7404 -0.008527037 0.0059627053 -0.02232483 -0.009218986 -2001.7404 0 1837500 -2001.7404 -2001.7404 -0.0011224929 -7.7381204e-06 -0.0024152933 -0.00094444734 -2001.7404 0 1837600 -2001.7404 -2001.7404 -3.9416836e-05 -5.1580285e-05 -1.9116092e-05 -4.7554129e-05 -2001.7404 0 1837652 -2001.7404 -2001.7404 -1.181466e-07 -5.3209332e-08 3.0902421e-07 -6.1025467e-07 -2001.7404 0 Loop time of 1.87095 on 1 procs for 803 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 = -2001.70070602 -2001.74041237 -2001.74041237 Force two-norm initial, final = 12.4218 5.19777e-10 Force max component initial, final = 10.5055 4.38513e-10 Final line search alpha, max atom move = 1 4.38513e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3776 | 1.3776 | 1.3776 | 0.0 | 73.63 Neigh | 0.25431 | 0.25431 | 0.25431 | 0.0 | 13.59 Comm | 0.094976 | 0.094976 | 0.094976 | 0.0 | 5.08 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.05 Other | | 0.1429 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 162 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837652 -2001.0537 -2001.0537 4943.1839 -3553.8796 5159.8973 13223.534 -2001.0537 0 1837700 -2001.0849 -2001.0849 -11.673363 -427.31977 -454.80878 847.10846 -2001.0849 0 1837800 -2001.0861 -2001.0861 -7.477651 -18.447023 -55.511447 51.525518 -2001.0861 0 1837900 -2001.0862 -2001.0862 2.4296655 -4.2693725 8.0638176 3.4945514 -2001.0862 0 1838000 -2001.0862 -2001.0862 -6.2186648 -7.2951234 -10.596525 -0.76434636 -2001.0862 0 1838100 -2001.0862 -2001.0862 -0.036570963 -0.47266376 0.19164375 0.17130712 -2001.0862 0 1838200 -2001.0862 -2001.0862 -0.039812647 -0.12702777 -0.056472679 0.064062512 -2001.0862 0 1838300 -2001.0862 -2001.0862 -0.015319751 -0.0092765445 -0.020449954 -0.016232754 -2001.0862 0 1838382 -2001.0862 -2001.0862 -0.0052999101 -0.0057875051 -0.0056474582 -0.0044647671 -2001.0862 0 Loop time of 2.20999 on 1 procs for 730 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 = -2001.05365244 -2001.08620456 -2001.08620456 Force two-norm initial, final = 11.0214 8.24898e-06 Force max component initial, final = 9.50493 4.16136e-06 Final line search alpha, max atom move = 1 4.16136e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.695 | 1.695 | 1.695 | 0.0 | 76.70 Neigh | 0.28815 | 0.28815 | 0.28815 | 0.0 | 13.04 Comm | 0.069841 | 0.069841 | 0.069841 | 0.0 | 3.16 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.04 Other | | 0.1558 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 Neighbor list builds = 163 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838382 -2000.5352 -2000.5352 3910.859 -2691.5485 3803.3816 10620.744 -2000.5352 0 1838400 -2000.5536 -2000.5536 -298.14099 -20.426026 -266.29455 -607.70239 -2000.5536 0 1838500 -2000.5564 -2000.5564 -39.851117 -60.415306 -106.98331 47.84526 -2000.5564 0 1838600 -2000.5565 -2000.5565 -40.433935 -42.072062 -21.663079 -57.566663 -2000.5565 0 1838700 -2000.5565 -2000.5565 -1.4779823 -4.740193 -3.3537645 3.6600107 -2000.5565 0 1838800 -2000.5565 -2000.5565 0.3811896 0.59788419 0.11058325 0.43510137 -2000.5565 0 1838900 -2000.5565 -2000.5565 0.00137743 0.014546318 -0.00099799488 -0.0094160331 -2000.5565 0 1839000 -2000.5565 -2000.5565 0.013835002 -0.0047229919 0.013287524 0.032940473 -2000.5565 0 1839100 -2000.5565 -2000.5565 -5.054238e-05 -0.00094245462 -0.00074609339 0.0015369209 -2000.5565 0 1839197 -2000.5565 -2000.5565 -1.6498378e-05 -1.8162578e-05 -1.2454139e-05 -1.8878418e-05 -2000.5565 0 Loop time of 1.58464 on 1 procs for 815 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 = -2000.53523942 -2000.55647974 -2000.55647974 Force two-norm initial, final = 8.74911 2.09221e-08 Force max component initial, final = 7.63582 1.35723e-08 Final line search alpha, max atom move = 1 1.35723e-08 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2122 | 1.2122 | 1.2122 | 0.0 | 76.50 Neigh | 0.15581 | 0.15581 | 0.15581 | 0.0 | 9.83 Comm | 0.066104 | 0.066104 | 0.066104 | 0.0 | 4.17 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.06 Other | | 0.1494 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 119 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 : 1839197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839197 -2000.171 -2000.171 2758.4651 -1757.1237 2513.1671 7519.352 -2000.171 0 1839200 -2000.1726 -2000.1726 3064.62 1441.9776 377.78168 7374.1009 -2000.1726 0 1839300 -2000.1816 -2000.1816 -96.096738 -146.58722 -132.84955 -8.8534345 -2000.1816 0 1839400 -2000.1817 -2000.1817 1.3963905 13.841137 0.11440141 -9.7663663 -2000.1817 0 1839500 -2000.1817 -2000.1817 -1.3381373 -3.1369355 6.231275 -7.1087515 -2000.1817 0 1839597 -2000.1817 -2000.1817 0.017705199 0.014202208 0.021939128 0.016974259 -2000.1817 0 Loop time of 1.07239 on 1 procs for 400 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 = -2000.17097248 -2000.18165243 -2000.18165243 Force two-norm initial, final = 6.12906 2.41245e-05 Force max component initial, final = 5.40708 1.5778e-05 Final line search alpha, max atom move = 1 1.5778e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75274 | 0.75274 | 0.75274 | 0.0 | 70.19 Neigh | 0.16788 | 0.16788 | 0.16788 | 0.0 | 15.65 Comm | 0.047171 | 0.047171 | 0.047171 | 0.0 | 4.40 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.05 Other | | 0.104 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 138 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839597 -1999.9748 -1999.9748 1564.6649 -955.98418 1459.8543 4190.1246 -1999.9748 0 1839600 -1999.9753 -1999.9753 1753.5366 857.79018 411.88897 3990.9305 -1999.9753 0 1839700 -1999.978 -1999.978 -20.196383 -46.427725 57.370419 -71.531843 -1999.978 0 1839800 -1999.978 -1999.978 -4.883218 -5.3878943 -6.326327 -2.9354327 -1999.978 0 1839900 -1999.978 -1999.978 -0.026622384 -0.48228792 0.17506881 0.22735196 -1999.978 0 1840000 -1999.978 -1999.978 1.2692348 2.3149522 0.57617962 0.91657248 -1999.978 0 1840100 -1999.978 -1999.978 -0.026279714 -0.041191251 -0.015326249 -0.022321643 -1999.978 0 1840106 -1999.978 -1999.978 -0.0101035 0.025189354 -0.024171271 -0.031328582 -1999.978 0 Loop time of 1.86579 on 1 procs for 509 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.97477979 -1999.97803943 -1999.97803943 Force two-norm initial, final = 3.41794 3.93765e-05 Force max component initial, final = 3.01348 2.25309e-05 Final line search alpha, max atom move = 1 2.25309e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3926 | 1.3926 | 1.3926 | 0.0 | 74.64 Neigh | 0.22871 | 0.22871 | 0.22871 | 0.0 | 12.26 Comm | 0.055155 | 0.055155 | 0.055155 | 0.0 | 2.96 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.04 Other | | 0.1885 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 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 : 1840106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840106 -1999.9513 -1999.9513 209.16059 -130.53933 190.10652 567.91459 -1999.9513 0 1840200 -1999.9513 -1999.9513 -3.3425373 2.6835754 -11.201496 -1.5096919 -1999.9513 0 1840300 -1999.9513 -1999.9513 -2.3771006 0.79897605 -1.1443002 -6.7859778 -1999.9513 0 1840400 -1999.9513 -1999.9513 0.15466781 0.049290592 0.27476897 0.13994388 -1999.9513 0 1840500 -1999.9513 -1999.9513 -0.00049686245 0.00063534985 -0.0018786349 -0.00024730232 -1999.9513 0 1840600 -1999.9513 -1999.9513 1.0636152e-06 2.2369031e-06 -9.3493333e-07 1.8888758e-06 -1999.9513 0 1840671 -1999.9513 -1999.9513 -1.8831932e-08 -2.2566586e-08 2.9864313e-09 -3.6915641e-08 -1999.9513 0 Loop time of 1.5766 on 1 procs for 565 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 = -1999.95126406 -1999.95132966 -1999.95132966 Force two-norm initial, final = 0.464129 8.70611e-11 Force max component initial, final = 0.408468 2.94651e-11 Final line search alpha, max atom move = 1 2.94651e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3344 | 1.3344 | 1.3344 | 0.0 | 84.64 Neigh | 0.076203 | 0.076203 | 0.076203 | 0.0 | 4.83 Comm | 0.058764 | 0.058764 | 0.058764 | 0.0 | 3.73 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.04 Other | | 0.1064 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62562 ave 62562 max 62562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62562 Ave neighs/atom = 539.328 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 : 1840671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840671 -2000.1002 -2000.1002 -1166.5734 497.76568 -999.11682 -2998.3691 -2000.1002 0 1840700 -2000.1017 -2000.1017 44.611503 97.168691 170.7566 -134.09079 -2000.1017 0 1840800 -2000.1019 -2000.1019 0.15208677 24.751319 -26.335089 2.0400303 -2000.1019 0 1840900 -2000.1019 -2000.1019 -0.2891644 -1.2279005 0.30925566 0.051151647 -2000.1019 0 1841000 -2000.1019 -2000.1019 -0.097329367 -0.098796142 0.050363163 -0.24355512 -2000.1019 0 1841100 -2000.1019 -2000.1019 0.085856131 0.11298184 0.12031128 0.024275276 -2000.1019 0 1841200 -2000.1019 -2000.1019 -0.0078255365 -0.0097613304 -0.0063509076 -0.0073643713 -2000.1019 0 1841300 -2000.1019 -2000.1019 -0.002016495 0.0075215072 -0.0049931404 -0.0085778518 -2000.1019 0 1841327 -2000.1019 -2000.1019 -0.0016233627 -0.0070216014 0.00020295907 0.0019485543 -2000.1019 0 Loop time of 1.41601 on 1 procs for 656 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 = -2000.10022202 -2000.10188694 -2000.10188694 Force two-norm initial, final = 2.40739 5.59592e-06 Force max component initial, final = 2.15657 5.04993e-06 Final line search alpha, max atom move = 1 5.04993e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1228 | 1.1228 | 1.1228 | 0.0 | 79.29 Neigh | 0.12257 | 0.12257 | 0.12257 | 0.0 | 8.66 Comm | 0.042716 | 0.042716 | 0.042716 | 0.0 | 3.02 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.06 Other | | 0.1269 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1841327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841327 -2000.4186 -2000.4186 -2207.8364 1560.5576 -2051.5552 -6132.5115 -2000.4186 0 1841400 -2000.426 -2000.426 48.386695 8.2381209 65.696539 71.225426 -2000.426 0 1841500 -2000.4261 -2000.4261 -0.49927765 0.87065178 5.9588568 -8.3273416 -2000.4261 0 1841600 -2000.4261 -2000.4261 0.21653518 0.05519533 0.30763742 0.2867728 -2000.4261 0 1841700 -2000.4261 -2000.4261 -0.15830947 -0.17620021 -0.14943128 -0.14929692 -2000.4261 0 1841800 -2000.4261 -2000.4261 -0.0033024819 -0.024101074 0.0010141265 0.013179502 -2000.4261 0 1841900 -2000.4261 -2000.4261 -1.9334189e-05 -3.1742017e-07 -2.0117667e-05 -3.7567481e-05 -2000.4261 0 1842000 -2000.4261 -2000.4261 2.4214822e-05 2.4847198e-05 2.9694158e-05 1.8103109e-05 -2000.4261 0 1842077 -2000.4261 -2000.4261 -3.9169714e-09 -8.8487186e-08 5.4970644e-08 2.1765628e-08 -2000.4261 0 Loop time of 2.20578 on 1 procs for 750 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 = -2000.41855738 -2000.42605426 -2000.42605426 Force two-norm initial, final = 5.01581 1.50518e-10 Force max component initial, final = 4.41054 6.36311e-11 Final line search alpha, max atom move = 1 6.36311e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5173 | 1.5173 | 1.5173 | 0.0 | 68.79 Neigh | 0.3731 | 0.3731 | 0.3731 | 0.0 | 16.91 Comm | 0.10144 | 0.10144 | 0.10144 | 0.0 | 4.60 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.05 Other | | 0.2126 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 152 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842077 -2000.8953 -2000.8953 -3353.721 2252.5737 -3181.9025 -9131.8343 -2000.8953 0 1842100 -2000.9104 -2000.9104 -205.78736 -105.75033 -157.44946 -354.1623 -2000.9104 0 1842200 -2000.9121 -2000.9121 -62.142392 -3.6286533 55.077432 -237.87595 -2000.9121 0 1842300 -2000.9121 -2000.9121 -22.500673 -11.314362 -35.906195 -20.281462 -2000.9121 0 1842400 -2000.9121 -2000.9121 0.42380293 1.9051678 -1.2839883 0.65022931 -2000.9121 0 1842500 -2000.9121 -2000.9121 -0.0034691226 0.0015111622 -0.011256115 -0.00066241553 -2000.9121 0 1842600 -2000.9121 -2000.9121 0.0044075999 0.0054028615 0.0043221902 0.0034977479 -2000.9121 0 1842700 -2000.9121 -2000.9121 0.0027880537 0.0038392683 0.0018815722 0.0026433206 -2000.9121 0 1842800 -2000.9121 -2000.9121 -0.00019252588 -0.00030462553 -0.00018224703 -9.0705085e-05 -2000.9121 0 1842900 -2000.9121 -2000.9121 0.00056532216 0.0010258138 -0.00012347523 0.00079362793 -2000.9121 0 1843000 -2000.9121 -2000.9121 0.00030519967 0.00045740073 0.00060335764 -0.00014515935 -2000.9121 0 1843100 -2000.9121 -2000.9121 0.00032954769 -0.0003025889 0.0008634865 0.00042774547 -2000.9121 0 1843200 -2000.9121 -2000.9121 -2.7643711e-07 -7.3018737e-07 4.0573752e-07 -5.0486148e-07 -2000.9121 0 1843284 -2000.9121 -2000.9121 -7.15537e-08 -8.2221433e-08 -1.2783839e-08 -1.1965583e-07 -2000.9121 0 Loop time of 2.9908 on 1 procs for 1207 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 = -2000.89531589 -2000.9121226 -2000.9121226 Force two-norm initial, final = 7.48285 1.15179e-10 Force max component initial, final = 6.56693 8.60498e-11 Final line search alpha, max atom move = 1 8.60498e-11 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2774 | 2.2774 | 2.2774 | 0.0 | 76.15 Neigh | 0.3425 | 0.3425 | 0.3425 | 0.0 | 11.45 Comm | 0.10731 | 0.10731 | 0.10731 | 0.0 | 3.59 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.01 Modify | 0.0017142 | 0.0017142 | 0.0017142 | 0.0 | 0.06 Other | | 0.2615 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 174 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 : 1843284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843284 -2001.5081 -2001.5081 -4208.5421 3034.7287 -4215.6791 -11444.676 -2001.5081 0 1843300 -2001.5318 -2001.5318 744.08946 147.74233 1938.7466 145.77944 -2001.5318 0 1843400 -2001.5353 -2001.5353 7.8982118 78.062489 -131.28866 76.920806 -2001.5353 0 1843500 -2001.5354 -2001.5354 -11.768216 -5.9172146 -12.780637 -16.606797 -2001.5354 0 1843600 -2001.5354 -2001.5354 -3.2431604 -3.62368 -3.5700808 -2.5357204 -2001.5354 0 1843700 -2001.5354 -2001.5354 -0.45770117 0.71076477 -0.38949738 -1.6943709 -2001.5354 0 1843800 -2001.5354 -2001.5354 -0.2795465 -0.38971316 0.13088377 -0.5798101 -2001.5354 0 1843900 -2001.5354 -2001.5354 -0.061074346 -0.0042494529 -0.084501788 -0.094471798 -2001.5354 0 1844000 -2001.5354 -2001.5354 0.24454876 0.52911967 0.31660908 -0.11208247 -2001.5354 0 1844100 -2001.5354 -2001.5354 -0.0044627747 0.0043486684 -0.015092509 -0.0026444832 -2001.5354 0 1844200 -2001.5354 -2001.5354 0.0067313466 0.0067146741 0.010660673 0.0028186924 -2001.5354 0 1844300 -2001.5354 -2001.5354 -0.0040421508 -0.0076522747 -0.0022835145 -0.0021906631 -2001.5354 0 1844400 -2001.5354 -2001.5354 0.0005363502 0.00040390259 0.00051249838 0.00069264963 -2001.5354 0 1844449 -2001.5354 -2001.5354 2.118589e-07 3.7139671e-07 6.5515913e-08 1.9866407e-07 -2001.5354 0 Loop time of 4.21184 on 1 procs for 1165 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.50813513 -2001.5353764 -2001.5353764 Force two-norm initial, final = 9.47215 3.25846e-10 Force max component initial, final = 8.22875 2.66954e-10 Final line search alpha, max atom move = 1 2.66954e-10 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.072 | 3.072 | 3.072 | 0.0 | 72.94 Neigh | 0.42363 | 0.42363 | 0.42363 | 0.0 | 10.06 Comm | 0.19055 | 0.19055 | 0.19055 | 0.0 | 4.52 Output | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.01 Modify | 0.0017412 | 0.0017412 | 0.0017412 | 0.0 | 0.04 Other | | 0.5234 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 182 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844449 -2002.2132 -2002.2132 -4820.5922 3849.8267 -5175.5995 -13136.004 -2002.2132 0 1844500 -2002.2471 -2002.2471 -693.45857 -106.97314 -1578.9839 -394.41864 -2002.2471 0 1844600 -2002.2487 -2002.2487 232.31451 495.00991 -7.2980187 209.23163 -2002.2487 0 1844700 -2002.249 -2002.249 -16.529085 -10.330563 -16.886945 -22.369746 -2002.249 0 1844800 -2002.249 -2002.249 -3.5145055 -3.0743606 -4.6789865 -2.7901694 -2002.249 0 1844900 -2002.249 -2002.249 -0.032315331 -0.32641761 0.33677169 -0.10730007 -2002.249 0 1845000 -2002.249 -2002.249 0.07728284 0.21740399 0.14014331 -0.12569878 -2002.249 0 1845011 -2002.249 -2002.249 -0.066373696 -0.12170482 0.00047231836 -0.077888582 -2002.249 0 Loop time of 1.42968 on 1 procs for 562 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 = -2002.21322932 -2002.24899411 -2002.24899411 Force two-norm initial, final = 11.0045 0.000159194 Force max component initial, final = 9.44279 8.74547e-05 Final line search alpha, max atom move = 1 8.74547e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9944 | 0.9944 | 0.9944 | 0.0 | 69.55 Neigh | 0.23612 | 0.23612 | 0.23612 | 0.0 | 16.52 Comm | 0.056006 | 0.056006 | 0.056006 | 0.0 | 3.92 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.07 Other | | 0.142 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 162 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845011 -2002.9365 -2002.9365 -4862.7514 4714.7386 -6100.0438 -13202.949 -2002.9365 0 1845100 -2002.973 -2002.973 327.37534 598.87091 25.214338 358.04078 -2002.973 0 1845200 -2002.9734 -2002.9734 -21.828549 -25.925969 -41.143233 1.5835545 -2002.9734 0 1845300 -2002.9734 -2002.9734 -5.536195 -3.7386255 -2.7867858 -10.083174 -2002.9734 0 1845400 -2002.9734 -2002.9734 -9.9662442 -11.848194 -15.03796 -3.0125783 -2002.9734 0 1845500 -2002.9734 -2002.9734 0.88258385 1.3152341 1.4075713 -0.075053801 -2002.9734 0 1845600 -2002.9734 -2002.9734 0.072373 0.064027503 0.37163018 -0.21853869 -2002.9734 0 1845638 -2002.9734 -2002.9734 0.097473396 0.36762744 0.047492217 -0.12269947 -2002.9734 0 Loop time of 1.71474 on 1 procs for 627 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.936534 -2002.97337096 -2002.97337096 Force two-norm initial, final = 11.4641 0.00029683 Force max component initial, final = 9.48861 0.000264093 Final line search alpha, max atom move = 1 0.000264093 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2191 | 1.2191 | 1.2191 | 0.0 | 71.09 Neigh | 0.23909 | 0.23909 | 0.23909 | 0.0 | 13.94 Comm | 0.074944 | 0.074944 | 0.074944 | 0.0 | 4.37 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.02 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.06 Other | | 0.1803 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 172 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845638 -2003.5538 -2003.5538 -3983.9752 5713.5757 -6777.9422 -10887.559 -2003.5538 0 1845700 -2003.5794 -2003.5794 -359.83975 -1003.2421 -47.61647 -28.660658 -2003.5794 0 1845800 -2003.5801 -2003.5801 0.71609409 -32.557756 49.408365 -14.702327 -2003.5801 0 1845900 -2003.5801 -2003.5801 -4.1155211 -3.152663 -4.1071403 -5.0867599 -2003.5801 0 1846000 -2003.5801 -2003.5801 -5.2456498 -2.9926964 -4.5623057 -8.1819473 -2003.5801 0 1846100 -2003.5801 -2003.5801 0.45155427 -1.7059981 1.6372123 1.4234487 -2003.5801 0 1846200 -2003.5801 -2003.5801 -1.0247673e-06 -0.00018040726 0.00013950096 3.7831995e-05 -2003.5801 0 1846270 -2003.5801 -2003.5801 1.4228447e-05 -1.5532694e-05 2.3333765e-05 3.4884268e-05 -2003.5801 0 Loop time of 1.27496 on 1 procs for 632 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 = -2003.55383482 -2003.58011877 -2003.58011877 Force two-norm initial, final = 10.4584 3.247e-08 Force max component initial, final = 7.82272 2.50659e-08 Final line search alpha, max atom move = 1 2.50659e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93118 | 0.93118 | 0.93118 | 0.0 | 73.04 Neigh | 0.1725 | 0.1725 | 0.1725 | 0.0 | 13.53 Comm | 0.051924 | 0.051924 | 0.051924 | 0.0 | 4.07 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.07 Other | | 0.1181 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 148 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846270 -2003.8902 -2003.8902 -2094.3639 6649.2728 -7102.9996 -5829.365 -2003.8902 0 1846300 -2003.898 -2003.898 18.86997 80.125375 36.356155 -59.871622 -2003.898 0 1846400 -2003.8986 -2003.8986 77.075984 25.868114 79.155515 126.20432 -2003.8986 0 1846500 -2003.8986 -2003.8986 -6.8134153 3.6220418 -14.250435 -9.8118531 -2003.8986 0 1846600 -2003.8986 -2003.8986 -3.7721076 -2.8856213 -1.0547042 -7.3759973 -2003.8986 0 1846700 -2003.8986 -2003.8986 -0.42201337 -0.78542827 -0.34527718 -0.13533467 -2003.8986 0 1846800 -2003.8986 -2003.8986 -0.022324667 -0.036468722 -0.032548665 0.002043387 -2003.8986 0 1846900 -2003.8986 -2003.8986 -0.00627255 0.0024814785 -0.0032525046 -0.018046624 -2003.8986 0 1847000 -2003.8986 -2003.8986 -0.092984885 -0.085051078 -0.087826934 -0.10607664 -2003.8986 0 1847100 -2003.8986 -2003.8986 0.00025136849 -9.6399166e-05 0.00033063082 0.00051987383 -2003.8986 0 1847168 -2003.8986 -2003.8986 -6.6074601e-07 -2.8017169e-06 -2.1370861e-06 2.956565e-06 -2003.8986 0 Loop time of 2.61275 on 1 procs for 898 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 = -2003.89019637 -2003.89861209 -2003.89861209 Force two-norm initial, final = 8.28251 6.44306e-09 Force max component initial, final = 5.10254 2.12397e-09 Final line search alpha, max atom move = 1 2.12397e-09 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9241 | 1.9241 | 1.9241 | 0.0 | 73.64 Neigh | 0.25733 | 0.25733 | 0.25733 | 0.0 | 9.85 Comm | 0.12795 | 0.12795 | 0.12795 | 0.0 | 4.90 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.01 Modify | 0.001338 | 0.001338 | 0.001338 | 0.0 | 0.05 Other | | 0.3017 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 136 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847168 -2003.7557 -2003.7557 1027.1754 7300.7602 -6765.7043 2546.4703 -2003.7557 0 1847200 -2003.7581 -2003.7581 29.349598 -36.035381 7.0481571 117.03602 -2003.7581 0 1847300 -2003.7582 -2003.7582 -1.512873 -4.4398544 17.932237 -18.031002 -2003.7582 0 1847400 -2003.7582 -2003.7582 -1.9602289 -3.6470925 -1.3423096 -0.89128448 -2003.7582 0 1847500 -2003.7582 -2003.7582 0.50276188 0.8905785 -1.1324333 1.7501404 -2003.7582 0 1847600 -2003.7582 -2003.7582 -0.11700215 -0.14105661 -0.056798166 -0.15315168 -2003.7582 0 1847696 -2003.7582 -2003.7582 -0.60567899 -0.60875817 -0.90939091 -0.29888787 -2003.7582 0 Loop time of 1.68596 on 1 procs for 528 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 = -2003.75569669 -2003.75819981 -2003.75819981 Force two-norm initial, final = 7.40858 0.00100492 Force max component initial, final = 5.24409 0.000653399 Final line search alpha, max atom move = 1 0.000653399 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1862 | 1.1862 | 1.1862 | 0.0 | 70.36 Neigh | 0.23704 | 0.23704 | 0.23704 | 0.0 | 14.06 Comm | 0.091872 | 0.091872 | 0.091872 | 0.0 | 5.45 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.05 Other | | 0.1699 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 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 : 1847696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847696 -2003.0352 -2003.0352 4937.6802 7271.9534 -5832.7879 13373.875 -2003.0352 0 1847700 -2003.0475 -2003.0475 -14226.859 -16832.79 -23307.802 -2539.9849 -2003.0475 0 1847800 -2003.0704 -2003.0704 -85.434736 -6.6355649 51.366961 -301.0356 -2003.0704 0 1847900 -2003.0706 -2003.0706 5.7108075 -12.47094 -13.050448 42.653811 -2003.0706 0 1848000 -2003.0706 -2003.0706 12.294979 2.2724389 18.600186 16.012313 -2003.0706 0 1848100 -2003.0706 -2003.0706 3.740646 5.6919444 6.0949375 -0.56494393 -2003.0706 0 1848200 -2003.0706 -2003.0706 0.061507599 -0.0004344922 0.23298492 -0.048027629 -2003.0706 0 1848300 -2003.0706 -2003.0706 0.0003799454 -0.00046240784 0.0011202935 0.00048195051 -2003.0706 0 1848400 -2003.0706 -2003.0706 6.6584339e-08 -2.6783242e-06 -1.3682052e-06 4.2462825e-06 -2003.0706 0 1848445 -2003.0706 -2003.0706 -2.2214005e-07 -4.7646086e-07 -1.9499362e-07 5.0343277e-09 -2003.0706 0 Loop time of 1.8486 on 1 procs for 749 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.03524263 -2003.07060397 -2003.07060397 Force two-norm initial, final = 12.1987 5.34158e-10 Force max component initial, final = 9.60681 3.42279e-10 Final line search alpha, max atom move = 1 3.42279e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2949 | 1.2949 | 1.2949 | 0.0 | 70.05 Neigh | 0.28037 | 0.28037 | 0.28037 | 0.0 | 15.17 Comm | 0.1238 | 0.1238 | 0.1238 | 0.0 | 6.70 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.02 Modify | 0.0012782 | 0.0012782 | 0.0012782 | 0.0 | 0.07 Other | | 0.1479 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 178 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848445 -2001.7822 -2001.7822 8897.2337 6552.9897 -4404.2484 24542.96 -2001.7822 0 1848500 -2001.886 -2001.886 -21.177864 -30.427036 388.67297 -421.77953 -2001.886 0 1848600 -2001.8904 -2001.8904 -161.84014 -225.36251 -125.2638 -134.89411 -2001.8904 0 1848700 -2001.8905 -2001.8905 -9.5761105 -32.373832 -20.34285 23.988351 -2001.8905 0 1848800 -2001.8905 -2001.8905 -1.3694703 -1.667002 -0.297598 -2.1438109 -2001.8905 0 1848900 -2001.8905 -2001.8905 2.7896956 0.54286814 4.7141998 3.1120188 -2001.8905 0 1849000 -2001.8905 -2001.8905 0.057747815 0.30365489 -0.028370522 -0.10204093 -2001.8905 0 1849100 -2001.8905 -2001.8905 0.00014117581 2.0219948e-05 -0.00065943629 0.0010627438 -2001.8905 0 1849200 -2001.8905 -2001.8905 -3.8648903e-07 -1.4129117e-05 1.1828437e-06 1.1786806e-05 -2001.8905 0 1849300 -2001.8905 -2001.8905 7.9178183e-08 2.0469184e-07 -9.9565607e-09 4.2799268e-08 -2001.8905 0 1849304 -2001.8905 -2001.8905 7.0297464e-08 4.5264459e-08 1.4074667e-07 2.4881261e-08 -2001.8905 0 Loop time of 2.11291 on 1 procs for 859 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 = -2001.78220148 -2001.89046412 -2001.89046412 Force two-norm initial, final = 19.5264 1.12379e-10 Force max component initial, final = 17.6337 1.01177e-10 Final line search alpha, max atom move = 1 1.01177e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5491 | 1.5491 | 1.5491 | 0.0 | 73.31 Neigh | 0.26721 | 0.26721 | 0.26721 | 0.0 | 12.65 Comm | 0.092625 | 0.092625 | 0.092625 | 0.0 | 4.38 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0013976 | 0.0013976 | 0.0013976 | 0.0 | 0.07 Other | | 0.2023 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 181 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 : 1849304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849304 -2000.2005 -2000.2005 11663.442 4989.9207 -2961.1173 32961.523 -2000.2005 0 1849400 -2000.3837 -2000.3837 -204.0244 -330.18467 -233.41596 -48.472548 -2000.3837 0 1849500 -2000.3852 -2000.3852 14.147222 34.064144 -9.5329858 17.910508 -2000.3852 0 1849600 -2000.3852 -2000.3852 -14.788875 4.7099908 -27.575714 -21.500901 -2000.3852 0 1849700 -2000.3852 -2000.3852 -1.4883715 -4.0710358 -2.1527758 1.7586972 -2000.3852 0 1849800 -2000.3852 -2000.3852 0.3186479 0.37599843 -0.035171947 0.61511722 -2000.3852 0 1849900 -2000.3852 -2000.3852 0.25241297 0.32545197 0.3272205 0.10456645 -2000.3852 0 1850000 -2000.3852 -2000.3852 -0.020280792 -0.012916371 -0.060504889 0.012578882 -2000.3852 0 1850100 -2000.3852 -2000.3852 1.0638888e-05 3.2058211e-05 3.5145116e-05 -3.5286663e-05 -2000.3852 0 1850162 -2000.3852 -2000.3852 -1.1138075e-06 -8.2570509e-07 -1.64228e-06 -8.7343752e-07 -2000.3852 0 Loop time of 1.99739 on 1 procs for 858 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 = -2000.20052145 -2000.38521113 -2000.38521113 Force two-norm initial, final = 25.4191 1.46819e-09 Force max component initial, final = 23.6914 1.18108e-09 Final line search alpha, max atom move = 1 1.18108e-09 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.399 | 1.399 | 1.399 | 0.0 | 70.04 Neigh | 0.33178 | 0.33178 | 0.33178 | 0.0 | 16.61 Comm | 0.08067 | 0.08067 | 0.08067 | 0.0 | 4.04 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 0.07 Other | | 0.1843 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 206 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1850162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850162 -1998.5173 -1998.5173 12971.424 3314.264 -1807.9516 37407.958 -1998.5173 0 1850200 -1998.7361 -1998.7361 14.563649 1798.3285 -882.01935 -872.61821 -1998.7361 0 1850300 -1998.745 -1998.745 -222.4904 -26.589686 789.24168 -1430.1232 -1998.745 0 1850400 -1998.7453 -1998.7453 12.704021 16.271584 8.1406244 13.699856 -1998.7453 0 1850500 -1998.7454 -1998.7454 2.8603174 5.9554817 5.2805748 -2.6551043 -1998.7454 0 1850600 -1998.7454 -1998.7454 0.42238725 0.70416213 0.42126592 0.14173369 -1998.7454 0 1850700 -1998.7454 -1998.7454 -0.21134607 -0.18050256 0.15350144 -0.60703709 -1998.7454 0 1850800 -1998.7454 -1998.7454 -0.12351168 -0.092432871 -0.10055649 -0.17754568 -1998.7454 0 1850900 -1998.7454 -1998.7454 -0.020890819 -0.075344001 -0.072307916 0.084979461 -1998.7454 0 1851000 -1998.7454 -1998.7454 -5.1759145e-05 -1.6649997e-05 -4.6560256e-06 -0.00013397141 -1998.7454 0 1851100 -1998.7454 -1998.7454 -1.1907688e-07 -1.2673624e-07 -1.5676899e-07 -7.3725398e-08 -1998.7454 0 1851122 -1998.7454 -1998.7454 1.7991489e-07 -5.3797095e-08 3.321706e-07 2.6137116e-07 -1998.7454 0 Loop time of 2.54899 on 1 procs for 960 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 = -1998.51725555 -1998.74535616 -1998.74535616 Force two-norm initial, final = 28.5651 3.15576e-10 Force max component initial, final = 26.9013 2.39014e-10 Final line search alpha, max atom move = 1 2.39014e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8269 | 1.8269 | 1.8269 | 0.0 | 71.67 Neigh | 0.32308 | 0.32308 | 0.32308 | 0.0 | 12.67 Comm | 0.099685 | 0.099685 | 0.099685 | 0.0 | 3.91 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.02 Modify | 0.0014737 | 0.0014737 | 0.0014737 | 0.0 | 0.06 Other | | 0.2974 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 152 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851122 -1996.8868 -1996.8868 12940.192 1471.4841 -975.41233 38324.504 -1996.8868 0 1851200 -1997.1181 -1997.1181 503.27456 1298.7748 2162.3245 -1951.2756 -1997.1181 0 1851300 -1997.1205 -1997.1205 -23.571281 -49.146154 8.2939497 -29.861637 -1997.1205 0 1851400 -1997.1205 -1997.1205 -27.761019 -46.607738 17.579504 -54.254824 -1997.1205 0 1851500 -1997.1205 -1997.1205 -5.7707029 -2.4365676 -7.9078068 -6.9677342 -1997.1205 0 1851600 -1997.1205 -1997.1205 0.8271324 0.99253407 -0.43766996 1.9265331 -1997.1205 0 1851700 -1997.1205 -1997.1205 0.47855899 0.78680849 -0.10944487 0.75831335 -1997.1205 0 1851800 -1997.1205 -1997.1205 -0.023859538 0.076967418 -0.072167388 -0.076378643 -1997.1205 0 1851900 -1997.1205 -1997.1205 0.013154798 0.066323239 -0.039552677 0.012693832 -1997.1205 0 1852000 -1997.1205 -1997.1205 0.0016351238 0.00074460349 0.0026245043 0.0015362637 -1997.1205 0 1852080 -1997.1205 -1997.1205 0.0019572018 0.0012935809 0.00056560022 0.0040124241 -1997.1205 0 Loop time of 2.58872 on 1 procs for 958 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.88682649 -1997.12053846 -1997.12053846 Force two-norm initial, final = 29.1329 3.78895e-06 Force max component initial, final = 27.5767 2.88697e-06 Final line search alpha, max atom move = 1 2.88697e-06 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.864 | 1.864 | 1.864 | 0.0 | 72.01 Neigh | 0.36714 | 0.36714 | 0.36714 | 0.0 | 14.18 Comm | 0.11348 | 0.11348 | 0.11348 | 0.0 | 4.38 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.02 Modify | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 0.06 Other | | 0.2421 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 200 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852080 -1995.3935 -1995.3935 12159.617 179.06686 -431.95089 36731.735 -1995.3935 0 1852100 -1995.5841 -1995.5841 -163.90773 -310.72647 88.281888 -269.2786 -1995.5841 0 1852200 -1995.6045 -1995.6045 59.259806 163.81131 11.292598 2.6755149 -1995.6045 0 1852300 -1995.6049 -1995.6049 51.544199 141.58352 -39.456483 52.505558 -1995.6049 0 1852400 -1995.6049 -1995.6049 -29.881944 -26.366231 -47.790861 -15.488738 -1995.6049 0 1852500 -1995.6049 -1995.6049 9.293517 11.399014 8.7348929 7.7466443 -1995.6049 0 1852600 -1995.6049 -1995.6049 0.0052051217 0.009806989 -0.010251497 0.016059873 -1995.6049 0 1852700 -1995.6049 -1995.6049 0.00066081865 0.00065413832 -3.3107229e-05 0.0013614249 -1995.6049 0 1852800 -1995.6049 -1995.6049 -2.2721811e-06 2.0646482e-05 -9.2801309e-06 -1.8182895e-05 -1995.6049 0 1852881 -1995.6049 -1995.6049 4.1452667e-07 2.7116912e-07 2.4969438e-07 7.2271652e-07 -1995.6049 0 Loop time of 2.78715 on 1 procs for 801 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.39354687 -1995.60490595 -1995.60490595 Force two-norm initial, final = 27.8708 5.95912e-10 Force max component initial, final = 26.4472 5.20337e-10 Final line search alpha, max atom move = 1 5.20337e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.911 | 1.911 | 1.911 | 0.0 | 68.57 Neigh | 0.45835 | 0.45835 | 0.45835 | 0.0 | 16.45 Comm | 0.15801 | 0.15801 | 0.15801 | 0.0 | 5.67 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.01 Modify | 0.0014551 | 0.0014551 | 0.0014551 | 0.0 | 0.05 Other | | 0.258 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 Neighbor list builds = 202 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852881 -1994.0676 -1994.0676 11032.448 -569.29539 -143.96826 33810.606 -1994.0676 0 1852900 -1994.2279 -1994.2279 -8196.5886 -8843.5425 -3071.1614 -12675.062 -1994.2279 0 1853000 -1994.2446 -1994.2446 -274.74387 -49.55846 -836.04288 61.369747 -1994.2446 0 1853100 -1994.2449 -1994.2449 13.859955 -9.9373375 -25.502682 77.019884 -1994.2449 0 1853200 -1994.2449 -1994.2449 -3.8285791 -1.7503049 -5.566581 -4.1688514 -1994.2449 0 1853300 -1994.2449 -1994.2449 -1.39274 -2.0455581 -1.419412 -0.71324982 -1994.2449 0 1853400 -1994.2449 -1994.2449 -0.38278494 2.9732701 -1.2988175 -2.8228074 -1994.2449 0 1853500 -1994.2449 -1994.2449 0.30634668 0.2315258 0.54952277 0.13799147 -1994.2449 0 1853600 -1994.2449 -1994.2449 -0.067996992 -0.15537655 0.10885473 -0.15746916 -1994.2449 0 1853700 -1994.2449 -1994.2449 -0.00036701028 0.00028333961 -0.0019842394 0.00059986898 -1994.2449 0 1853722 -1994.2449 -1994.2449 -9.0398708e-05 0.00016156386 -0.00057167956 0.00013891957 -1994.2449 0 Loop time of 3.0326 on 1 procs for 841 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.06764457 -1994.24494634 -1994.24494634 Force two-norm initial, final = 25.6243 5.04382e-07 Force max component initial, final = 24.3588 4.12076e-07 Final line search alpha, max atom move = 1 4.12076e-07 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1043 | 2.1043 | 2.1043 | 0.0 | 69.39 Neigh | 0.46057 | 0.46057 | 0.46057 | 0.0 | 15.19 Comm | 0.14088 | 0.14088 | 0.14088 | 0.0 | 4.65 Output | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.02 Modify | 0.0014758 | 0.0014758 | 0.0014758 | 0.0 | 0.05 Other | | 0.3249 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 237 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853722 -1992.9203 -1992.9203 9818.6868 -884.9709 3.3089745 30337.722 -1992.9203 0 1853800 -1993.06 -1993.06 155.68772 255.29594 302.92522 -91.158007 -1993.06 0 1853900 -1993.061 -1993.061 -17.914961 -23.166373 -8.7901187 -21.788392 -1993.061 0 1854000 -1993.061 -1993.061 -24.916586 -35.541946 -11.113997 -28.093816 -1993.061 0 1854100 -1993.061 -1993.061 0.71291801 -0.58681608 2.1041966 0.62137352 -1993.061 0 1854200 -1993.061 -1993.061 0.23333226 0.45185315 0.069112791 0.17903085 -1993.061 0 1854300 -1993.061 -1993.061 0.0013386339 0.0028639317 0.0018083019 -0.00065633194 -1993.061 0 1854400 -1993.061 -1993.061 0.0001903844 0.00017534913 0.00025606777 0.00013973631 -1993.061 0 1854500 -1993.061 -1993.061 4.8339708e-07 1.0501197e-07 3.1279687e-06 -1.7827894e-06 -1993.061 0 1854520 -1993.061 -1993.061 -5.9319737e-10 2.6262175e-08 -5.9010016e-08 3.0968249e-08 -1993.061 0 Loop time of 3.1504 on 1 procs for 798 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 = -1992.92033017 -1993.06102613 -1993.06102613 Force two-norm initial, final = 22.9561 1.01131e-10 Force max component initial, final = 21.8693 4.25584e-11 Final line search alpha, max atom move = 1 4.25584e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2057 | 2.2057 | 2.2057 | 0.0 | 70.01 Neigh | 0.51411 | 0.51411 | 0.51411 | 0.0 | 16.32 Comm | 0.12942 | 0.12942 | 0.12942 | 0.0 | 4.11 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.0013399 | 0.0013399 | 0.0013399 | 0.0 | 0.04 Other | | 0.2996 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 171 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854520 -1991.9503 -1991.9503 8192.3309 -1343.6485 107.38947 25813.252 -1991.9503 0 1854600 -1992.0534 -1992.0534 -851.35512 -936.0449 -80.597534 -1537.4229 -1992.0534 0 1854700 -1992.0544 -1992.0544 18.156697 43.553606 50.619886 -39.7034 -1992.0544 0 1854800 -1992.0545 -1992.0545 -21.104522 -12.224725 -17.575322 -33.513519 -1992.0545 0 1854900 -1992.0545 -1992.0545 0.92723034 2.1614321 -1.9161166 2.5363755 -1992.0545 0 1855000 -1992.0545 -1992.0545 -0.27734398 0.32976984 -1.4391879 0.27738612 -1992.0545 0 1855100 -1992.0545 -1992.0545 -0.082770852 -0.51576093 0.23005917 0.0373892 -1992.0545 0 1855200 -1992.0545 -1992.0545 -0.081371375 0.0097145003 -0.092515992 -0.16131263 -1992.0545 0 1855261 -1992.0545 -1992.0545 -0.029687165 -0.1379954 0.049107578 -0.00017367739 -1992.0545 0 Loop time of 2.48357 on 1 procs for 741 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 = -1991.95027791 -1992.05449317 -1992.05449317 Force two-norm initial, final = 19.5548 0.000121121 Force max component initial, final = 18.6177 9.95803e-05 Final line search alpha, max atom move = 1 9.95803e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6327 | 1.6327 | 1.6327 | 0.0 | 65.74 Neigh | 0.51934 | 0.51934 | 0.51934 | 0.0 | 20.91 Comm | 0.1443 | 0.1443 | 0.1443 | 0.0 | 5.81 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.02 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.05 Other | | 0.1856 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62514 ave 62514 max 62514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62514 Ave neighs/atom = 538.914 Neighbor list builds = 241 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1855261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855261 -1991.1451 -1991.1451 6741.4327 -1480.322 129.54202 21575.078 -1991.1451 0 1855300 -1991.2139 -1991.2139 -179.14855 -3229.9964 2128.8672 563.6836 -1991.2139 0 1855400 -1991.2186 -1991.2186 -162.75905 -364.9402 24.603374 -147.94032 -1991.2186 0 1855500 -1991.2187 -1991.2187 -69.393755 -13.492942 -75.879992 -118.80833 -1991.2187 0 1855600 -1991.2187 -1991.2187 2.1105454 1.2027185 1.5639734 3.5649442 -1991.2187 0 1855700 -1991.2187 -1991.2187 -1.5399733 -15.511624 7.7727069 3.1189967 -1991.2187 0 1855800 -1991.2187 -1991.2187 0.17550695 2.2455446 -0.26920194 -1.4498218 -1991.2187 0 1855900 -1991.2187 -1991.2187 -0.044316447 -0.12495567 -0.10864209 0.10064842 -1991.2187 0 1856000 -1991.2187 -1991.2187 8.3635399e-05 -0.0020078808 0.0010454981 0.0012132889 -1991.2187 0 1856100 -1991.2187 -1991.2187 -3.2557178e-06 1.4549368e-06 6.2074015e-07 -1.184283e-05 -1991.2187 0 1856175 -1991.2187 -1991.2187 1.7597192e-07 4.7518346e-07 4.4102153e-07 -3.8828924e-07 -1991.2187 0 Loop time of 2.77489 on 1 procs for 914 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 = -1991.14513779 -1991.21874254 -1991.21874254 Force two-norm initial, final = 16.3511 5.57509e-10 Force max component initial, final = 15.5682 3.43034e-10 Final line search alpha, max atom move = 1 3.43034e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0014 | 2.0014 | 2.0014 | 0.0 | 72.13 Neigh | 0.40131 | 0.40131 | 0.40131 | 0.0 | 14.46 Comm | 0.098667 | 0.098667 | 0.098667 | 0.0 | 3.56 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.01 Modify | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 0.06 Other | | 0.2716 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62482 ave 62482 max 62482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62482 Ave neighs/atom = 538.638 Neighbor list builds = 206 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1856175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856175 -1990.4973 -1990.4973 5464.3137 -1253.8717 171.59185 17475.221 -1990.4973 0 1856200 -1990.5416 -1990.5416 209.89344 457.21764 49.625442 122.83723 -1990.5416 0 1856300 -1990.546 -1990.546 -2.9115596 -67.890804 81.761863 -22.605738 -1990.546 0 1856400 -1990.5461 -1990.5461 -22.034484 11.88978 -40.412186 -37.581047 -1990.5461 0 1856500 -1990.5461 -1990.5461 2.228569 1.4214376 2.1270122 3.137257 -1990.5461 0 1856600 -1990.5461 -1990.5461 0.05138271 1.0327839 -0.29497304 -0.58366275 -1990.5461 0 1856700 -1990.5461 -1990.5461 0.020921675 -0.034054405 0.10074621 -0.0039267771 -1990.5461 0 1856800 -1990.5461 -1990.5461 -0.035296885 -0.027556418 -0.041720828 -0.036613409 -1990.5461 0 1856900 -1990.5461 -1990.5461 0.04386539 0.00069329305 0.04744625 0.083456626 -1990.5461 0 1857000 -1990.5461 -1990.5461 1.3864459e-07 1.4389111e-05 -1.5945883e-05 1.9727057e-06 -1990.5461 0 1857077 -1990.5461 -1990.5461 -7.9684484e-11 2.8824271e-08 1.2975608e-08 -4.2038932e-08 -1990.5461 0 Loop time of 3.09703 on 1 procs for 902 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.49727332 -1990.546081 -1990.546081 Force two-norm initial, final = 13.2396 4.96906e-11 Force max component initial, final = 12.6148 3.03467e-11 Final line search alpha, max atom move = 1 3.03467e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3088 | 2.3088 | 2.3088 | 0.0 | 74.55 Neigh | 0.34421 | 0.34421 | 0.34421 | 0.0 | 11.11 Comm | 0.10926 | 0.10926 | 0.10926 | 0.0 | 3.53 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.01 Modify | 0.0016377 | 0.0016377 | 0.0016377 | 0.0 | 0.05 Other | | 0.3327 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857077 -1989.9989 -1989.9989 4076.6209 -1192.6532 21.653709 13400.862 -1989.9989 0 1857100 -1990.0248 -1990.0248 -187.0407 -465.77781 -234.73094 139.38665 -1990.0248 0 1857200 -1990.0281 -1990.0281 14.195907 201.41647 67.477646 -226.3064 -1990.0281 0 1857300 -1990.0281 -1990.0281 5.7824167 0.15930416 8.2494749 8.9384709 -1990.0281 0 1857400 -1990.0281 -1990.0281 -6.0091292 -4.5271027 -7.278117 -6.2221679 -1990.0281 0 1857500 -1990.0281 -1990.0281 -3.5276472 -3.7595865 -1.2179502 -5.605405 -1990.0281 0 1857600 -1990.0281 -1990.0281 -1.6107707 -1.341693 -1.6393993 -1.8512198 -1990.0281 0 1857700 -1990.0281 -1990.0281 -1.5630499 -0.54220295 -2.0747523 -2.0721945 -1990.0281 0 1857800 -1990.0281 -1990.0281 0.43160217 2.655294 -5.9089804 4.5484929 -1990.0281 0 1857900 -1990.0281 -1990.0281 0.49051757 0.46760227 -0.017987225 1.0219377 -1990.0281 0 1858000 -1990.0281 -1990.0281 0.014449813 0.030450077 0.025527609 -0.012628246 -1990.0281 0 1858100 -1990.0281 -1990.0281 9.1309077e-05 -4.3096461e-05 0.00045334963 -0.00013632594 -1990.0281 0 1858200 -1990.0281 -1990.0281 1.351996e-06 6.4428772e-07 3.201511e-06 2.1018933e-07 -1990.0281 0 1858300 -1990.0281 -1990.0281 -8.3674789e-08 -9.960554e-08 -1.2316542e-07 -2.8253406e-08 -1990.0281 0 1858369 -1990.0281 -1990.0281 -1.6071994e-08 -4.656091e-08 -3.2313123e-08 3.0658053e-08 -1990.0281 0 Loop time of 4.13492 on 1 procs for 1292 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.99889696 -1990.02812201 -1990.02812201 Force two-norm initial, final = 10.1644 6.0308e-11 Force max component initial, final = 9.67682 3.36312e-11 Final line search alpha, max atom move = 1 3.36312e-11 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.167 | 3.167 | 3.167 | 0.0 | 76.59 Neigh | 0.38462 | 0.38462 | 0.38462 | 0.0 | 9.30 Comm | 0.18303 | 0.18303 | 0.18303 | 0.0 | 4.43 Output | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.01 Modify | 0.0022047 | 0.0022047 | 0.0022047 | 0.0 | 0.05 Other | | 0.3975 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62466 ave 62466 max 62466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62466 Ave neighs/atom = 538.5 Neighbor list builds = 170 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858369 -1989.6422 -1989.6422 2915.6194 -851.21937 85.560512 9512.5172 -1989.6422 0 1858400 -1989.6564 -1989.6564 -86.795189 -228.95917 116.97862 -148.40503 -1989.6564 0 1858500 -1989.6573 -1989.6573 22.606065 37.787913 52.027207 -21.996925 -1989.6573 0 1858600 -1989.6573 -1989.6573 -4.8814198 14.788917 2.4557962 -31.888973 -1989.6573 0 1858700 -1989.6573 -1989.6573 -0.45684112 -1.1619133 -0.66629609 0.45768604 -1989.6573 0 1858800 -1989.6573 -1989.6573 0.30599122 0.68126006 0.28561851 -0.048904904 -1989.6573 0 1858900 -1989.6573 -1989.6573 -0.16777803 0.11302406 -0.4225027 -0.19385544 -1989.6573 0 1859000 -1989.6573 -1989.6573 -0.0072869032 -0.017246004 0.002139915 -0.0067546201 -1989.6573 0 1859034 -1989.6573 -1989.6573 0.00024988746 0.00098270051 0.00045960229 -0.00069264041 -1989.6573 0 Loop time of 2.08524 on 1 procs for 665 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.64218899 -1989.65727476 -1989.65727476 Force two-norm initial, final = 7.2174 1.02515e-06 Force max component initial, final = 6.87078 7.09936e-07 Final line search alpha, max atom move = 1 7.09936e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4078 | 1.4078 | 1.4078 | 0.0 | 67.51 Neigh | 0.30505 | 0.30505 | 0.30505 | 0.0 | 14.63 Comm | 0.10574 | 0.10574 | 0.10574 | 0.0 | 5.07 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.05 Other | | 0.2652 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62442 ave 62442 max 62442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62442 Ave neighs/atom = 538.293 Neighbor list builds = 132 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859034 -1989.4224 -1989.4224 1700.3758 -656.10825 -9.7935778 5767.0293 -1989.4224 0 1859100 -1989.428 -1989.428 -132.24302 15.255732 -210.20464 -201.78017 -1989.428 0 1859200 -1989.4281 -1989.4281 -50.260361 -23.624894 -95.188437 -31.967753 -1989.4281 0 1859300 -1989.4281 -1989.4281 -7.2339839 -17.979021 -17.06433 13.341399 -1989.4281 0 1859400 -1989.4281 -1989.4281 -0.62609545 -0.75143586 -0.58316824 -0.54368226 -1989.4281 0 1859500 -1989.4281 -1989.4281 0.027236081 -0.03120862 0.039557838 0.073359024 -1989.4281 0 1859600 -1989.4281 -1989.4281 -0.0055664649 -0.0050014793 -0.0013717993 -0.010326116 -1989.4281 0 1859700 -1989.4281 -1989.4281 0.00087369503 0.00072194608 0.0013728848 0.0005262542 -1989.4281 0 1859800 -1989.4281 -1989.4281 -2.3793637e-07 -3.059967e-07 -1.9442501e-07 -2.1338739e-07 -1989.4281 0 1859882 -1989.4281 -1989.4281 5.2782256e-07 7.2943052e-07 8.329948e-07 2.1042365e-08 -1989.4281 0 Loop time of 2.59956 on 1 procs for 848 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 = -1989.42235398 -1989.42806996 -1989.42806996 Force two-norm initial, final = 4.38811 8.07121e-10 Force max component initial, final = 4.16623 6.01835e-10 Final line search alpha, max atom move = 1 6.01835e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9023 | 1.9023 | 1.9023 | 0.0 | 73.18 Neigh | 0.32665 | 0.32665 | 0.32665 | 0.0 | 12.57 Comm | 0.089284 | 0.089284 | 0.089284 | 0.0 | 3.43 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.02 Modify | 0.0016217 | 0.0016217 | 0.0016217 | 0.0 | 0.06 Other | | 0.2793 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62397 ave 62397 max 62397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62397 Ave neighs/atom = 537.905 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859882 -1989.337 -1989.337 754.41496 -96.639919 10.637118 2349.2477 -1989.337 0 1859900 -1989.3378 -1989.3378 -331.61549 -491.74792 -364.24629 -138.85225 -1989.3378 0 1860000 -1989.3379 -1989.3379 43.259847 25.588037 38.955845 65.235659 -1989.3379 0 1860100 -1989.3379 -1989.3379 2.777073 5.163326 0.87044229 2.2974509 -1989.3379 0 1860200 -1989.3379 -1989.3379 0.14234614 0.046596453 0.099501105 0.28094085 -1989.3379 0 1860300 -1989.3379 -1989.3379 -0.10056389 -0.16068925 -0.065192064 -0.075810354 -1989.3379 0 1860331 -1989.3379 -1989.3379 0.010129139 0.0011419341 0.022907929 0.0063375538 -1989.3379 0 Loop time of 1.50849 on 1 procs for 449 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 = -1989.33698082 -1989.33790855 -1989.33790855 Force two-norm initial, final = 1.77393 3.29896e-05 Force max component initial, final = 1.69734 1.65518e-05 Final line search alpha, max atom move = 1 1.65518e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1181 | 1.1181 | 1.1181 | 0.0 | 74.12 Neigh | 0.15239 | 0.15239 | 0.15239 | 0.0 | 10.10 Comm | 0.040402 | 0.040402 | 0.040402 | 0.0 | 2.68 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.05 Other | | 0.1966 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62382 ave 62382 max 62382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62382 Ave neighs/atom = 537.776 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860331 -1989.3838 -1989.3838 -242.61048 199.88498 93.108903 -1020.8253 -1989.3838 0 1860400 -1989.384 -1989.384 -72.087401 -106.9349 -54.736962 -54.590343 -1989.384 0 1860500 -1989.384 -1989.384 -0.51100877 -0.56053805 0.65517783 -1.6276661 -1989.384 0 1860600 -1989.384 -1989.384 0.15306911 -0.013189903 0.40905489 0.063342354 -1989.384 0 1860700 -1989.384 -1989.384 0.046946219 0.057533587 0.16997656 -0.086671495 -1989.384 0 1860798 -1989.384 -1989.384 -0.0023093098 0.0016606883 -0.0062288649 -0.0023597528 -1989.384 0 Loop time of 1.1345 on 1 procs for 467 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 = -1989.38377806 -1989.38399412 -1989.38399412 Force two-norm initial, final = 0.794417 5.30958e-06 Force max component initial, final = 0.737587 4.50052e-06 Final line search alpha, max atom move = 1 4.50052e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84214 | 0.84214 | 0.84214 | 0.0 | 74.23 Neigh | 0.067082 | 0.067082 | 0.067082 | 0.0 | 5.91 Comm | 0.08536 | 0.08536 | 0.08536 | 0.0 | 7.52 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.08 Other | | 0.1389 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62397 ave 62397 max 62397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62397 Ave neighs/atom = 537.905 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 : 1860798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860798 -1989.5636 -1989.5636 -1327.7987 383.01409 12.761316 -4379.1716 -1989.5636 0 1860800 -1989.5638 -1989.5638 -843.09017 -1277.4895 -1203.7731 -48.007976 -1989.5638 0 1860900 -1989.5671 -1989.5671 -9.0945503 -15.456498 12.764387 -24.591539 -1989.5671 0 1861000 -1989.5671 -1989.5671 -3.8377801 33.166031 -12.448301 -32.231071 -1989.5671 0 1861100 -1989.5671 -1989.5671 -0.59966397 0.75742023 -3.5533014 0.99688931 -1989.5671 0 1861200 -1989.5671 -1989.5671 -0.035876815 -0.026064513 0.00057902485 -0.082144956 -1989.5671 0 1861300 -1989.5671 -1989.5671 -0.010627993 -0.036961606 -0.01440626 0.019483886 -1989.5671 0 1861340 -1989.5671 -1989.5671 -0.0066670874 -0.011928054 0.0015512505 -0.0096244583 -1989.5671 0 Loop time of 1.69739 on 1 procs for 542 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 = -1989.56356084 -1989.56710891 -1989.56710891 Force two-norm initial, final = 3.32745 1.11796e-05 Force max component initial, final = 3.16406 8.6175e-06 Final line search alpha, max atom move = 1 8.6175e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2187 | 1.2187 | 1.2187 | 0.0 | 71.80 Neigh | 0.18979 | 0.18979 | 0.18979 | 0.0 | 11.18 Comm | 0.1243 | 0.1243 | 0.1243 | 0.0 | 7.32 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.02 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.06 Other | | 0.1633 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62421 ave 62421 max 62421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62421 Ave neighs/atom = 538.112 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 : 1861340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861340 -1989.8789 -1989.8789 -2465.8115 630.54193 -144.7823 -7883.194 -1989.8789 0 1861400 -1989.8897 -1989.8897 -68.863535 -727.91287 -109.36203 630.68429 -1989.8897 0 1861500 -1989.8901 -1989.8901 43.164052 55.325649 4.9538569 69.212649 -1989.8901 0 1861600 -1989.8901 -1989.8901 -1.5387813 6.5946459 -4.8432919 -6.3676979 -1989.8901 0 1861700 -1989.8901 -1989.8901 0.30658203 1.8516092 0.62440491 -1.5562681 -1989.8901 0 1861800 -1989.8901 -1989.8901 -1.2758494 -1.5181496 -0.94347263 -1.365926 -1989.8901 0 1861900 -1989.8901 -1989.8901 -0.049586263 0.092138382 -0.035862661 -0.20503451 -1989.8901 0 1862000 -1989.8901 -1989.8901 -0.026664883 -0.024558854 -0.095421462 0.039985669 -1989.8901 0 1862042 -1989.8901 -1989.8901 0.01450261 0.011369088 0.00976646 0.022372281 -1989.8901 0 Loop time of 2.08001 on 1 procs for 702 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 = -1989.87891702 -1989.89006364 -1989.89006364 Force two-norm initial, final = 5.96998 2.98049e-05 Force max component initial, final = 5.69529 1.6163e-05 Final line search alpha, max atom move = 1 1.6163e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5187 | 1.5187 | 1.5187 | 0.0 | 73.01 Neigh | 0.32982 | 0.32982 | 0.32982 | 0.0 | 15.86 Comm | 0.075024 | 0.075024 | 0.075024 | 0.0 | 3.61 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.02 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.06 Other | | 0.155 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62445 ave 62445 max 62445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62445 Ave neighs/atom = 538.319 Neighbor list builds = 150 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 : 1862042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862042 -1990.3353 -1990.3353 -3377.3644 954.16157 -70.11484 -11016.14 -1990.3353 0 1862100 -1990.3569 -1990.3569 217.47379 872.06063 202.81354 -422.45281 -1990.3569 0 1862200 -1990.3578 -1990.3578 -81.975372 -99.626828 -129.3335 -16.965791 -1990.3578 0 1862300 -1990.3578 -1990.3578 2.0774154 15.60186 2.7959942 -12.165608 -1990.3578 0 1862400 -1990.3578 -1990.3578 8.459916 15.805725 2.2380319 7.3359915 -1990.3578 0 1862500 -1990.3578 -1990.3578 -0.43595377 -4.0614533 -1.0919001 3.8454921 -1990.3578 0 1862600 -1990.3578 -1990.3578 0.49726285 -0.23046953 1.4769275 0.24533061 -1990.3578 0 1862700 -1990.3578 -1990.3578 -0.3056553 -0.021994986 2.4034003 -3.2983712 -1990.3578 0 1862726 -1990.3578 -1990.3578 0.33125449 -0.38853965 0.24799392 1.1343092 -1990.3578 0 Loop time of 1.46102 on 1 procs for 684 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 = -1990.33527977 -1990.35782979 -1990.35782979 Force two-norm initial, final = 8.35488 0.000951137 Force max component initial, final = 7.95739 0.000819353 Final line search alpha, max atom move = 1 0.000819353 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97216 | 0.97216 | 0.97216 | 0.0 | 66.54 Neigh | 0.26977 | 0.26977 | 0.26977 | 0.0 | 18.46 Comm | 0.057369 | 0.057369 | 0.057369 | 0.0 | 3.93 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.07 Other | | 0.1605 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62509 ave 62509 max 62509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62509 Ave neighs/atom = 538.871 Neighbor list builds = 192 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 : 1862726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862726 -1990.9392 -1990.9392 -4448.8413 1076.4715 -112.40844 -14310.587 -1990.9392 0 1862800 -1990.977 -1990.977 187.7227 212.64463 685.35466 -334.8312 -1990.977 0 1862900 -1990.9777 -1990.9777 5.2078498 -8.0535249 9.1685674 14.508507 -1990.9777 0 1863000 -1990.9777 -1990.9777 -1.817791 -1.5893445 8.1732004 -12.037229 -1990.9777 0 1863100 -1990.9777 -1990.9777 0.018548122 13.248146 -4.6278144 -8.5646877 -1990.9777 0 1863200 -1990.9777 -1990.9777 -0.72392546 -1.0943955 -0.020703603 -1.0566773 -1990.9777 0 1863300 -1990.9777 -1990.9777 -0.25341338 -0.12028763 -0.36438807 -0.27556444 -1990.9777 0 1863400 -1990.9777 -1990.9777 0.062481028 0.015776569 -0.04972107 0.22138758 -1990.9777 0 1863500 -1990.9777 -1990.9777 0.0031357009 0.04237836 -0.019943181 -0.013028076 -1990.9777 0 1863600 -1990.9777 -1990.9777 0.00054341984 9.1945713e-05 0.001102971 0.00043534276 -1990.9777 0 1863700 -1990.9777 -1990.9777 1.8024657e-05 3.2903597e-05 2.9144431e-05 -7.9740575e-06 -1990.9777 0 1863800 -1990.9777 -1990.9777 -7.2081236e-08 -2.8262851e-08 -1.6564012e-07 -2.2340737e-08 -1990.9777 0 1863833 -1990.9777 -1990.9777 3.0692754e-08 1.2926505e-07 6.0608946e-08 -9.7795738e-08 -1990.9777 0 Loop time of 2.60021 on 1 procs for 1107 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 = -1990.9391956 -1990.97770443 -1990.97770443 Force two-norm initial, final = 10.8412 1.78046e-10 Force max component initial, final = 10.3347 9.33205e-11 Final line search alpha, max atom move = 1 9.33205e-11 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0313 | 2.0313 | 2.0313 | 0.0 | 78.12 Neigh | 0.24759 | 0.24759 | 0.24759 | 0.0 | 9.52 Comm | 0.080211 | 0.080211 | 0.080211 | 0.0 | 3.08 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.02 Modify | 0.0016568 | 0.0016568 | 0.0016568 | 0.0 | 0.06 Other | | 0.2389 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62493 ave 62493 max 62493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62493 Ave neighs/atom = 538.733 Neighbor list builds = 184 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863833 -1991.6988 -1991.6988 -5550.1287 1117.5078 -225.23801 -17542.656 -1991.6988 0 1863900 -1991.7564 -1991.7564 -327.76471 -236.85667 151.256 -897.69347 -1991.7564 0 1864000 -1991.7577 -1991.7577 17.838455 83.040556 -71.488212 41.963021 -1991.7577 0 1864100 -1991.7577 -1991.7577 -4.9972882 -2.8752115 -7.4738964 -4.6427567 -1991.7577 0 1864200 -1991.7577 -1991.7577 -5.491889 -13.734593 -18.671422 15.930348 -1991.7577 0 1864300 -1991.7577 -1991.7577 1.7823016 3.7162446 0.12242414 1.5082361 -1991.7577 0 1864400 -1991.7577 -1991.7577 -0.88939378 -0.26909266 -1.2321022 -1.1669865 -1991.7577 0 1864500 -1991.7577 -1991.7577 -0.056682789 0.1032578 -0.038014035 -0.23529213 -1991.7577 0 1864600 -1991.7577 -1991.7577 -0.031348424 -0.029420959 -0.032113553 -0.03251076 -1991.7577 0 1864700 -1991.7577 -1991.7577 -0.01164453 -0.014172573 -0.014359586 -0.0064014313 -1991.7577 0 1864800 -1991.7577 -1991.7577 -0.0049720924 -0.0033533456 -0.0068158555 -0.0047470762 -1991.7577 0 1864872 -1991.7577 -1991.7577 0.00036526638 0.00095183354 -0.0014782377 0.0016222033 -1991.7577 0 Loop time of 2.72078 on 1 procs for 1039 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 = -1991.69875024 -1991.75767005 -1991.75767005 Force two-norm initial, final = 13.2817 1.99773e-06 Force max component initial, final = 12.6649 1.17114e-06 Final line search alpha, max atom move = 1 1.17114e-06 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0142 | 2.0142 | 2.0142 | 0.0 | 74.03 Neigh | 0.28858 | 0.28858 | 0.28858 | 0.0 | 10.61 Comm | 0.12665 | 0.12665 | 0.12665 | 0.0 | 4.66 Output | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.02 Modify | 0.0016813 | 0.0016813 | 0.0016813 | 0.0 | 0.06 Other | | 0.2891 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62581 ave 62581 max 62581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62581 Ave neighs/atom = 539.491 Neighbor list builds = 216 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1864872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864872 -1992.6226 -1992.6226 -6499.4286 1103.7241 -51.67009 -20550.34 -1992.6226 0 1864900 -1992.6976 -1992.6976 -269.18987 761.76467 249.42506 -1818.7593 -1992.6976 0 1865000 -1992.7057 -1992.7057 -45.221544 -108.02723 -36.761362 9.1239622 -1992.7057 0 1865100 -1992.7058 -1992.7058 -44.989716 -1.930595 -46.453583 -86.584969 -1992.7058 0 1865200 -1992.7059 -1992.7059 1.9499274 0.70536748 0.96208861 4.1823261 -1992.7059 0 1865300 -1992.7059 -1992.7059 -8.0503336 -9.850044 -21.001954 6.7009975 -1992.7059 0 1865400 -1992.7059 -1992.7059 1.6958863 4.6746902 -0.75283669 1.1658053 -1992.7059 0 1865500 -1992.7059 -1992.7059 -0.07212247 -0.65667032 -0.84219096 1.2824939 -1992.7059 0 1865600 -1992.7059 -1992.7059 -0.00059712119 -0.0088879066 -0.015551752 0.022648295 -1992.7059 0 1865700 -1992.7059 -1992.7059 -2.7085145e-06 -9.2477661e-05 7.1737538e-05 1.261458e-05 -1992.7059 0 1865800 -1992.7059 -1992.7059 3.7855366e-07 5.8094333e-07 3.6621795e-07 1.8849969e-07 -1992.7059 0 1865860 -1992.7059 -1992.7059 7.9598211e-08 7.9692647e-08 2.4366395e-08 1.3473559e-07 -1992.7059 0 Loop time of 2.63431 on 1 procs for 988 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 = -1992.62261537 -1992.7058622 -1992.7058622 Force two-norm initial, final = 15.5616 1.27342e-10 Force max component initial, final = 14.8307 9.72357e-11 Final line search alpha, max atom move = 1 9.72357e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8101 | 1.8101 | 1.8101 | 0.0 | 68.71 Neigh | 0.46152 | 0.46152 | 0.46152 | 0.0 | 17.52 Comm | 0.10131 | 0.10131 | 0.10131 | 0.0 | 3.85 Output | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.02 Modify | 0.0016251 | 0.0016251 | 0.0016251 | 0.0 | 0.06 Other | | 0.2593 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62565 ave 62565 max 62565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62565 Ave neighs/atom = 539.353 Neighbor list builds = 266 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1865860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865860 -1993.7177 -1993.7177 -7437.5047 1024.3988 109.72088 -23446.634 -1993.7177 0 1865900 -1993.823 -1993.823 586.82533 1180.3159 1300.7114 -720.5513 -1993.823 0 1866000 -1993.8289 -1993.8289 63.306923 319.82274 -71.91398 -57.987992 -1993.8289 0 1866100 -1993.8291 -1993.8291 -8.8595803 13.266535 17.90098 -57.746255 -1993.8291 0 1866200 -1993.8291 -1993.8291 -2.7149449 -2.4714743 -3.492849 -2.1805116 -1993.8291 0 1866300 -1993.8291 -1993.8291 2.9029579 3.4247284 2.647719 2.6364263 -1993.8291 0 1866400 -1993.8291 -1993.8291 -3.4847372 2.0826286 -12.274448 -0.26239249 -1993.8291 0 1866500 -1993.8291 -1993.8291 -0.030380685 -0.19543263 -0.11550433 0.2197949 -1993.8291 0 1866600 -1993.8291 -1993.8291 0.00066915853 0.003466032 0.010968046 -0.012426603 -1993.8291 0 1866700 -1993.8291 -1993.8291 -7.6830967e-05 0.00069622026 -0.00014087999 -0.00078583317 -1993.8291 0 1866800 -1993.8291 -1993.8291 -1.2336257e-06 9.8002246e-07 -2.5718534e-06 -2.1090462e-06 -1993.8291 0 1866846 -1993.8291 -1993.8291 3.2906256e-07 1.7377875e-07 2.0309726e-07 6.1031166e-07 -1993.8291 0 Loop time of 3.31825 on 1 procs for 986 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 = -1993.71773391 -1993.82906873 -1993.82906873 Force two-norm initial, final = 17.7601 4.97242e-10 Force max component initial, final = 16.9134 4.40258e-10 Final line search alpha, max atom move = 1 4.40258e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3014 | 2.3014 | 2.3014 | 0.0 | 69.36 Neigh | 0.50143 | 0.50143 | 0.50143 | 0.0 | 15.11 Comm | 0.16056 | 0.16056 | 0.16056 | 0.0 | 4.84 Output | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.01 Modify | 0.0019288 | 0.0019288 | 0.0019288 | 0.0 | 0.06 Other | | 0.3525 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62565 ave 62565 max 62565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62565 Ave neighs/atom = 539.353 Neighbor list builds = 244 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1866846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866846 -1994.9865 -1994.9865 -8620.8668 481.98543 95.863514 -26440.449 -1994.9865 0 1866900 -1995.1246 -1995.1246 272.10638 1471.6831 -514.85824 -140.50575 -1995.1246 0 1867000 -1995.1291 -1995.1291 -656.43861 -362.75007 -618.8081 -987.75765 -1995.1291 0 1867100 -1995.1294 -1995.1294 -59.044922 20.237658 -31.390499 -165.98193 -1995.1294 0 1867200 -1995.1295 -1995.1295 -1.8646186 8.3693927 -0.41045285 -13.552796 -1995.1295 0 1867300 -1995.1295 -1995.1295 -7.0278474 -7.0213142 -14.176775 0.11454674 -1995.1295 0 1867400 -1995.1295 -1995.1295 -0.061493339 -0.08274349 -0.047493046 -0.054243481 -1995.1295 0 1867500 -1995.1295 -1995.1295 -0.0048151981 -0.0097310275 -0.0046480089 -6.655784e-05 -1995.1295 0 1867600 -1995.1295 -1995.1295 -5.3007448e-06 2.8280215e-05 -3.5549127e-05 -8.6333225e-06 -1995.1295 0 1867664 -1995.1295 -1995.1295 1.1266443e-07 -1.1600019e-07 2.0560663e-07 2.4838686e-07 -1995.1295 0 Loop time of 2.11614 on 1 procs for 818 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.98652339 -1995.12945229 -1995.12945229 Force two-norm initial, final = 20.0078 2.55502e-10 Force max component initial, final = 19.0634 1.79089e-10 Final line search alpha, max atom move = 1 1.79089e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4378 | 1.4378 | 1.4378 | 0.0 | 67.95 Neigh | 0.34039 | 0.34039 | 0.34039 | 0.0 | 16.09 Comm | 0.083893 | 0.083893 | 0.083893 | 0.0 | 3.96 Output | 0.01612 | 0.01612 | 0.01612 | 0.0 | 0.76 Modify | 0.0015032 | 0.0015032 | 0.0015032 | 0.0 | 0.07 Other | | 0.2364 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 232 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867664 -1996.4224 -1996.4224 -9426.0088 9.6650076 233.35705 -28521.048 -1996.4224 0 1867700 -1996.5828 -1996.5828 -3001.3298 -4527.628 -2399.1902 -2077.1713 -1996.5828 0 1867800 -1996.5934 -1996.5934 -141.48389 545.42119 -385.31346 -584.5594 -1996.5934 0 1867900 -1996.5938 -1996.5938 -27.380999 -14.018892 -54.668173 -13.455932 -1996.5938 0 1868000 -1996.5939 -1996.5939 3.943103 1.8099127 7.578712 2.4406843 -1996.5939 0 1868100 -1996.5939 -1996.5939 2.3325524 5.3554859 1.895904 -0.25373267 -1996.5939 0 1868200 -1996.5939 -1996.5939 -0.095166442 -0.17248642 0.32098804 -0.43400094 -1996.5939 0 1868300 -1996.5939 -1996.5939 -0.056548646 -0.032466821 -0.0045069564 -0.13267216 -1996.5939 0 1868400 -1996.5939 -1996.5939 0.0066043961 0.017466975 -0.009027512 0.011373725 -1996.5939 0 1868500 -1996.5939 -1996.5939 -0.00255248 -0.0023250879 -0.0028609728 -0.0024713792 -1996.5939 0 1868600 -1996.5939 -1996.5939 2.4162863e-07 -6.4898893e-07 2.4359019e-06 -1.0620271e-06 -1996.5939 0 1868644 -1996.5939 -1996.5939 1.9192916e-06 4.7550033e-06 1.742136e-06 -7.392645e-07 -1996.5939 0 Loop time of 2.68164 on 1 procs for 980 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.42242951 -1996.59386539 -1996.59386539 Force two-norm initial, final = 21.608 3.70947e-09 Force max component initial, final = 20.5519 3.42398e-09 Final line search alpha, max atom move = 1 3.42398e-09 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1139 | 2.1139 | 2.1139 | 0.0 | 78.83 Neigh | 0.1846 | 0.1846 | 0.1846 | 0.0 | 6.88 Comm | 0.13502 | 0.13502 | 0.13502 | 0.0 | 5.03 Output | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.02 Modify | 0.0017233 | 0.0017233 | 0.0017233 | 0.0 | 0.06 Other | | 0.2457 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 182 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1868644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868644 -1997.9916 -1997.9916 -10098.191 -900.90583 538.29399 -29931.963 -1997.9916 0 1868700 -1998.1796 -1998.1796 -136.00413 -267.76479 52.312923 -192.56053 -1998.1796 0 1868800 -1998.1856 -1998.1856 -87.249577 26.867304 -90.727014 -197.88902 -1998.1856 0 1868900 -1998.1856 -1998.1856 -17.86063 -3.7976503 -42.420469 -7.36377 -1998.1856 0 1869000 -1998.1857 -1998.1857 3.1476833 5.2529919 -8.3195867 12.509645 -1998.1857 0 1869100 -1998.1857 -1998.1857 1.4980561 1.9544846 0.33974447 2.1999394 -1998.1857 0 1869200 -1998.1857 -1998.1857 0.3029277 -0.40780023 2.5370639 -1.2204806 -1998.1857 0 1869300 -1998.1857 -1998.1857 -0.20745499 -1.1384659 0.14405325 0.3720477 -1998.1857 0 1869400 -1998.1857 -1998.1857 0.1120915 0.26215829 -0.014328962 0.088445189 -1998.1857 0 1869500 -1998.1857 -1998.1857 0.025628831 0.009712273 0.049861494 0.017312726 -1998.1857 0 1869600 -1998.1857 -1998.1857 0.0022934014 0.0021208041 0.0018747105 0.0028846897 -1998.1857 0 1869700 -1998.1857 -1998.1857 -2.0939984e-05 -0.00014388058 6.0834037e-07 8.0452288e-05 -1998.1857 0 1869800 -1998.1857 -1998.1857 5.4914973e-09 -4.896729e-08 7.3796353e-08 -8.3545717e-09 -1998.1857 0 1869900 -1998.1857 -1998.1857 -8.4524483e-09 6.2752019e-08 -3.0779831e-08 -5.7329533e-08 -1998.1857 0 1869984 -1998.1857 -1998.1857 -3.9218856e-08 -2.7273856e-08 -6.2412948e-08 -2.7969764e-08 -1998.1857 0 Loop time of 4.0877 on 1 procs for 1340 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 = -1997.99160604 -1998.18565282 -1998.18565282 Force two-norm initial, final = 22.7092 5.74206e-11 Force max component initial, final = 21.5556 4.49212e-11 Final line search alpha, max atom move = 1 4.49212e-11 Iterations, force evaluations = 1340 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1287 | 3.1287 | 3.1287 | 0.0 | 76.54 Neigh | 0.35673 | 0.35673 | 0.35673 | 0.0 | 8.73 Comm | 0.2118 | 0.2118 | 0.2118 | 0.0 | 5.18 Output | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.01 Modify | 0.0022554 | 0.0022554 | 0.0022554 | 0.0 | 0.06 Other | | 0.3877 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 190 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 : 1869984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869984 -1999.6315 -1999.6315 -10256.266 -1984.7061 1147.961 -29932.054 -1999.6315 0 1870000 -1999.7969 -1999.7969 -2609.171 -3350.0622 -5962.0896 1484.6387 -1999.7969 0 1870100 -1999.8282 -1999.8282 112.40504 172.65912 271.88563 -107.32963 -1999.8282 0 1870200 -1999.8287 -1999.8287 140.63191 79.530747 250.6636 91.701378 -1999.8287 0 1870300 -1999.8287 -1999.8287 -74.255532 -100.99841 -64.888164 -56.880022 -1999.8287 0 1870400 -1999.8287 -1999.8287 32.826092 4.665045 67.125834 26.687396 -1999.8287 0 1870500 -1999.8287 -1999.8287 1.079169 1.917226 0.65993725 0.66034364 -1999.8287 0 1870600 -1999.8287 -1999.8287 0.70713546 0.82051858 0.49351655 0.80737124 -1999.8287 0 1870700 -1999.8287 -1999.8287 -0.31061616 -0.28767627 -0.20803071 -0.43614151 -1999.8287 0 1870751 -1999.8287 -1999.8287 -0.38736496 0.38568212 -0.76277635 -0.78500067 -1999.8287 0 Loop time of 2.8007 on 1 procs for 767 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 = -1999.63146563 -1999.82873636 -1999.82873636 Force two-norm initial, final = 22.7831 0.000835926 Force max component initial, final = 21.5422 0.000565018 Final line search alpha, max atom move = 1 0.000565018 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7722 | 1.7722 | 1.7722 | 0.0 | 63.28 Neigh | 0.63042 | 0.63042 | 0.63042 | 0.0 | 22.51 Comm | 0.11923 | 0.11923 | 0.11923 | 0.0 | 4.26 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.02 Modify | 0.001497 | 0.001497 | 0.001497 | 0.0 | 0.05 Other | | 0.2769 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62690 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 540.431 Neighbor list builds = 245 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1870751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870751 -2001.2173 -2001.2173 -9801.6778 -3442.9688 1969.8704 -27931.935 -2001.2173 0 1870800 -2001.3798 -2001.3798 1780.7594 1549.7016 -888.09305 4680.6696 -2001.3798 0 1870900 -2001.391 -2001.391 -96.179155 -144.03964 -292.84903 148.3512 -2001.391 0 1871000 -2001.3911 -2001.3911 29.301367 40.004326 15.775475 32.124301 -2001.3911 0 1871100 -2001.3911 -2001.3911 6.0146794 1.4775455 12.421228 4.1452643 -2001.3911 0 1871200 -2001.3911 -2001.3911 -15.687819 -5.1466787 -19.288258 -22.62852 -2001.3911 0 1871300 -2001.3911 -2001.3911 -0.72439725 0.75695869 -1.537385 -1.3927655 -2001.3911 0 1871400 -2001.3911 -2001.3911 -0.00030045197 -0.00035764894 0.0027553799 -0.0032990869 -2001.3911 0 1871500 -2001.3911 -2001.3911 -1.339933e-07 -1.697382e-06 -1.4273251e-06 2.7227271e-06 -2001.3911 0 1871533 -2001.3911 -2001.3911 3.8502341e-07 -2.0189768e-08 1.1155357e-06 5.9724244e-08 -2001.3911 0 Loop time of 2.40828 on 1 procs for 782 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 = -2001.21734401 -2001.39113017 -2001.39113017 Force two-norm initial, final = 21.4154 1.11484e-09 Force max component initial, final = 20.0905 8.01905e-10 Final line search alpha, max atom move = 1 8.01905e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5552 | 1.5552 | 1.5552 | 0.0 | 64.58 Neigh | 0.55689 | 0.55689 | 0.55689 | 0.0 | 23.12 Comm | 0.10437 | 0.10437 | 0.10437 | 0.0 | 4.33 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.01 Modify | 0.0014746 | 0.0014746 | 0.0014746 | 0.0 | 0.06 Other | | 0.19 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 229 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1871533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871533 -2002.5741 -2002.5741 -8232.826 -4950.9719 3244.9236 -22992.43 -2002.5741 0 1871600 -2002.6899 -2002.6899 -509.88667 49.95598 -768.17676 -811.43923 -2002.6899 0 1871700 -2002.6927 -2002.6927 17.694348 87.040938 -47.109485 13.151592 -2002.6927 0 1871800 -2002.6928 -2002.6928 -18.667558 -22.863236 -26.442446 -6.6969932 -2002.6928 0 1871900 -2002.6928 -2002.6928 -3.3418505 -2.3867181 -4.802981 -2.8358523 -2002.6928 0 1872000 -2002.6928 -2002.6928 -1.1263293 -0.77520896 -1.6589408 -0.94483798 -2002.6928 0 1872100 -2002.6928 -2002.6928 0.027745692 0.073406072 0.025142312 -0.015311309 -2002.6928 0 1872200 -2002.6928 -2002.6928 -0.0017683957 -0.0028669268 0.00092699699 -0.0033652574 -2002.6928 0 1872300 -2002.6928 -2002.6928 6.6518189e-09 1.8148669e-08 2.0296032e-08 -1.8489244e-08 -2002.6928 0 1872336 -2002.6928 -2002.6928 -1.0233805e-08 3.0089918e-08 2.4957327e-08 -8.574866e-08 -2002.6928 0 Loop time of 2.13568 on 1 procs for 803 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 = -2002.57412565 -2002.69282362 -2002.69282362 Force two-norm initial, final = 18.0082 1.78357e-10 Force max component initial, final = 16.5286 6.16493e-11 Final line search alpha, max atom move = 1 6.16493e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5158 | 1.5158 | 1.5158 | 0.0 | 70.98 Neigh | 0.30569 | 0.30569 | 0.30569 | 0.0 | 14.31 Comm | 0.10108 | 0.10108 | 0.10108 | 0.0 | 4.73 Output | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.02 Modify | 0.0015326 | 0.0015326 | 0.0015326 | 0.0 | 0.07 Other | | 0.2111 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 175 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1872336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872336 -2003.4981 -2003.4981 -5761.7643 -6473.1316 4748.8107 -15560.972 -2003.4981 0 1872400 -2003.5485 -2003.5485 197.97502 1337.9894 -2169.367 1425.3026 -2003.5485 0 1872500 -2003.5504 -2003.5504 44.594412 28.026025 88.376902 17.380309 -2003.5504 0 1872600 -2003.5504 -2003.5504 -2.2613546 -2.9422377 -11.262782 7.420956 -2003.5504 0 1872700 -2003.5504 -2003.5504 -1.1157919 -2.3649124 2.3439531 -3.3264166 -2003.5504 0 1872800 -2003.5504 -2003.5504 -2.2326907 1.8351293 -5.6385791 -2.8946223 -2003.5504 0 1872900 -2003.5504 -2003.5504 -0.59332476 0.6337191 -1.5215175 -0.89217587 -2003.5504 0 1873000 -2003.5504 -2003.5504 -0.42561999 -0.26437307 -0.54013606 -0.47235084 -2003.5504 0 1873100 -2003.5504 -2003.5504 0.0013273637 0.011677666 0.0060136244 -0.013709199 -2003.5504 0 1873200 -2003.5504 -2003.5504 -3.6100008e-05 1.941602e-05 -6.2885763e-05 -6.4830281e-05 -2003.5504 0 1873300 -2003.5504 -2003.5504 4.3154663e-05 3.4563868e-05 5.1898197e-05 4.3001925e-05 -2003.5504 0 1873400 -2003.5504 -2003.5504 4.0887456e-09 4.1538016e-08 -3.3598334e-08 4.3265544e-09 -2003.5504 0 1873433 -2003.5504 -2003.5504 3.8400741e-08 4.7639197e-08 2.6857988e-08 4.0705038e-08 -2003.5504 0 Loop time of 3.65255 on 1 procs for 1097 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 = -2003.49810446 -2003.55041257 -2003.55041257 Force two-norm initial, final = 13.1616 1.32315e-10 Force max component initial, final = 11.1815 3.42259e-11 Final line search alpha, max atom move = 1 3.42259e-11 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.82 | 2.82 | 2.82 | 0.0 | 77.21 Neigh | 0.28298 | 0.28298 | 0.28298 | 0.0 | 7.75 Comm | 0.17172 | 0.17172 | 0.17172 | 0.0 | 4.70 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.01 Modify | 0.002073 | 0.002073 | 0.002073 | 0.0 | 0.06 Other | | 0.3753 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 188 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1873433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873433 -2003.8585 -2003.8585 -2337.5678 -7228.5992 6071.6781 -5855.7823 -2003.8585 0 1873500 -2003.8663 -2003.8663 21.51413 -17.745489 18.655527 63.632352 -2003.8663 0 1873600 -2003.8665 -2003.8665 -27.745848 -44.485316 -2.2825332 -36.469696 -2003.8665 0 1873700 -2003.8665 -2003.8665 4.2004715 8.7935481 -0.94070328 4.7485696 -2003.8665 0 1873800 -2003.8665 -2003.8665 0.97102916 6.4201385 -2.743248 -0.76380305 -2003.8665 0 1873900 -2003.8665 -2003.8665 -0.11822274 -0.22337128 -0.48115218 0.34985524 -2003.8665 0 1874000 -2003.8665 -2003.8665 0.07126233 0.10889323 0.31297411 -0.20808035 -2003.8665 0 1874100 -2003.8665 -2003.8665 0.025357039 0.0077741302 -0.021033272 0.08933026 -2003.8665 0 1874200 -2003.8665 -2003.8665 0.00022189744 0.00022128936 0.00021514259 0.00022926038 -2003.8665 0 1874277 -2003.8665 -2003.8665 1.684631e-06 -6.3465796e-08 3.0215375e-07 4.8152051e-06 -2003.8665 0 Loop time of 2.08324 on 1 procs for 844 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 = -2003.85849538 -2003.86649363 -2003.86649363 Force two-norm initial, final = 8.11059 3.47929e-09 Force max component initial, final = 5.19272 3.45912e-09 Final line search alpha, max atom move = 1 3.45912e-09 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5877 | 1.5877 | 1.5877 | 0.0 | 76.21 Neigh | 0.2112 | 0.2112 | 0.2112 | 0.0 | 10.14 Comm | 0.081196 | 0.081196 | 0.081196 | 0.0 | 3.90 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.02 Modify | 0.0015128 | 0.0015128 | 0.0015128 | 0.0 | 0.07 Other | | 0.2012 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 150 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874277 -2003.6786 -2003.6786 1230.0589 -7085.4041 7213.5725 3562.0083 -2003.6786 0 1874300 -2003.6821 -2003.6821 -178.93687 244.97853 -346.83143 -434.9577 -2003.6821 0 1874400 -2003.6824 -2003.6824 10.197933 33.831867 7.4791145 -10.717182 -2003.6824 0 1874500 -2003.6824 -2003.6824 -1.2166841 -3.0655666 -0.94731616 0.36283051 -2003.6824 0 1874600 -2003.6824 -2003.6824 2.5757413 2.8700334 3.8685128 0.98867775 -2003.6824 0 1874700 -2003.6824 -2003.6824 0.025775112 -0.043360738 -0.14287729 0.26356336 -2003.6824 0 1874800 -2003.6824 -2003.6824 -0.0011768017 -0.0091913018 -0.043701195 0.049362092 -2003.6824 0 1874900 -2003.6824 -2003.6824 0.013627087 -0.033717829 0.0053931481 0.069205941 -2003.6824 0 1875000 -2003.6824 -2003.6824 -0.011837738 0.075508803 -0.11749073 0.0064687113 -2003.6824 0 1875100 -2003.6824 -2003.6824 1.21245e-07 1.9680049e-08 1.0465915e-06 -7.0253652e-07 -2003.6824 0 1875177 -2003.6824 -2003.6824 -1.6784245e-07 -3.4294679e-07 -8.8975394e-08 -7.1605166e-08 -2003.6824 0 Loop time of 2.30475 on 1 procs for 900 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 = -2003.67855576 -2003.68242171 -2003.68242171 Force two-norm initial, final = 7.75407 2.71715e-10 Force max component initial, final = 5.18136 2.4641e-10 Final line search alpha, max atom move = 1 2.4641e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.778 | 1.778 | 1.778 | 0.0 | 77.14 Neigh | 0.16712 | 0.16712 | 0.16712 | 0.0 | 7.25 Comm | 0.12521 | 0.12521 | 0.12521 | 0.0 | 5.43 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.02 Modify | 0.0015023 | 0.0015023 | 0.0015023 | 0.0 | 0.07 Other | | 0.2326 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 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 : 1875177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875177 -2004.0961 -2004.0961 -2896.592 -523.48554 -480.45441 -7685.8361 -2004.0961 0 1875200 -2004.1076 -2004.1076 463.37244 1955.3296 -873.31235 308.10004 -2004.1076 0 1875300 -2004.1087 -2004.1087 -61.780207 -4.4508243 -14.262768 -166.62703 -2004.1087 0 1875400 -2004.1088 -2004.1088 -5.0059877 -0.88362477 -27.536904 13.402565 -2004.1088 0 1875500 -2004.1088 -2004.1088 0.35760377 0.29087976 -1.4239303 2.2058618 -2004.1088 0 1875600 -2004.1088 -2004.1088 1.0402008 1.9250695 -0.10800091 1.3035339 -2004.1088 0 1875700 -2004.1088 -2004.1088 -0.66579855 -0.12924721 -1.8799459 0.011797482 -2004.1088 0 1875800 -2004.1088 -2004.1088 -0.3391889 -0.19497475 -0.54173336 -0.28085858 -2004.1088 0 1875900 -2004.1088 -2004.1088 0.0068342855 0.0080404113 0.0066400107 0.0058224345 -2004.1088 0 1876000 -2004.1088 -2004.1088 -0.00010757722 -0.00020265377 -2.9794663e-05 -9.0283232e-05 -2004.1088 0 1876060 -2004.1088 -2004.1088 -1.5257565e-06 9.519548e-06 -1.0354561e-05 -3.7422564e-06 -2004.1088 0 Loop time of 2.65329 on 1 procs for 883 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 = -2004.096132 -2004.10878018 -2004.10878018 Force two-norm initial, final = 5.88044 1.06336e-08 Force max component initial, final = 5.5209 7.43669e-09 Final line search alpha, max atom move = 1 7.43669e-09 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9916 | 1.9916 | 1.9916 | 0.0 | 75.06 Neigh | 0.25049 | 0.25049 | 0.25049 | 0.0 | 9.44 Comm | 0.12869 | 0.12869 | 0.12869 | 0.0 | 4.85 Output | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.02 Modify | 0.0015378 | 0.0015378 | 0.0015378 | 0.0 | 0.06 Other | | 0.2804 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 200 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876060 -2003.6306 -2003.6306 3331.4657 -6881.3255 8071.8275 8803.8951 -2003.6306 0 1876100 -2003.6461 -2003.6461 126.6781 775.99229 -587.21064 191.25267 -2003.6461 0 1876200 -2003.6471 -2003.6471 -13.633549 -71.816883 89.700523 -58.784287 -2003.6471 0 1876300 -2003.6471 -2003.6471 -1.1090288 -5.4840981 0.25843628 1.8985753 -2003.6471 0 1876400 -2003.6471 -2003.6471 0.040045849 -0.48805022 -0.068809924 0.67699769 -2003.6471 0 1876491 -2003.6471 -2003.6471 0.0083498806 -0.12860857 0.42111844 -0.26746023 -2003.6471 0 Loop time of 1.36396 on 1 procs for 431 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 = -2003.6305595 -2003.64714353 -2003.64714353 Force two-norm initial, final = 10.154 0.00037153 Force max component initial, final = 6.32318 0.000302437 Final line search alpha, max atom move = 1 0.000302437 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0254 | 1.0254 | 1.0254 | 0.0 | 75.18 Neigh | 0.19179 | 0.19179 | 0.19179 | 0.0 | 14.06 Comm | 0.055893 | 0.055893 | 0.055893 | 0.0 | 4.10 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.06 Other | | 0.08985 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 130 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 : 1876491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876491 -2002.9567 -2002.9567 5031.5414 -5707.6273 7770.7444 13031.507 -2002.9567 0 1876500 -2002.9798 -2002.9798 1039.7665 1152.8465 2857.1291 -890.67627 -2002.9798 0 1876600 -2002.9893 -2002.9893 -9.5187987 0.45269061 9.1715105 -38.180597 -2002.9893 0 1876700 -2002.9894 -2002.9894 -6.4240795 24.824577 -38.47065 -5.626165 -2002.9894 0 1876800 -2002.9895 -2002.9895 -1.9546511 8.7358301 -12.828769 -1.7710147 -2002.9895 0 1876900 -2002.9895 -2002.9895 1.9529187 0.86068697 3.8348103 1.1632587 -2002.9895 0 1876997 -2002.9895 -2002.9895 0.15466768 0.46092626 -0.12120973 0.12428651 -2002.9895 0 Loop time of 1.75009 on 1 procs for 506 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 = -2002.95668182 -2002.98945454 -2002.98945454 Force two-norm initial, final = 12.0934 0.000428015 Force max component initial, final = 9.36091 0.000331239 Final line search alpha, max atom move = 1 0.000331239 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1456 | 1.1456 | 1.1456 | 0.0 | 65.46 Neigh | 0.32614 | 0.32614 | 0.32614 | 0.0 | 18.64 Comm | 0.1174 | 0.1174 | 0.1174 | 0.0 | 6.71 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.02 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.06 Other | | 0.1597 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 160 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876997 -2002.2505 -2002.2505 5239.8929 -4906.9189 6657.8423 13968.755 -2002.2505 0 1877000 -2002.2566 -2002.2566 5086.5961 1495.1824 -83.471312 13848.077 -2002.2566 0 1877100 -2002.2875 -2002.2875 -373.65369 -653.01592 -319.12455 -148.82059 -2002.2875 0 1877200 -2002.2876 -2002.2876 -32.562079 8.69729 -76.241398 -30.142128 -2002.2876 0 1877300 -2002.2876 -2002.2876 -3.5945113 -2.2745095 -3.0726329 -5.4363914 -2002.2876 0 1877400 -2002.2876 -2002.2876 -0.022993223 0.53901744 0.17005367 -0.77805078 -2002.2876 0 1877495 -2002.2876 -2002.2876 0.015266445 -0.38678556 0.59281609 -0.1602312 -2002.2876 0 Loop time of 1.62918 on 1 procs for 498 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 = -2002.2504902 -2002.28759827 -2002.28759827 Force two-norm initial, final = 12.177 0.000630639 Force max component initial, final = 10.0364 0.000425991 Final line search alpha, max atom move = 1 0.000425991 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0126 | 1.0126 | 1.0126 | 0.0 | 62.16 Neigh | 0.3864 | 0.3864 | 0.3864 | 0.0 | 23.72 Comm | 0.088419 | 0.088419 | 0.088419 | 0.0 | 5.43 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.06 Other | | 0.1406 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 178 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877495 -2001.6124 -2001.6124 4865.4065 -3767.1 5546.4036 12816.916 -2001.6124 0 1877500 -2001.6319 -2001.6319 -8186.487 -12132.254 -1261.4221 -11165.785 -2001.6319 0 1877600 -2001.6433 -2001.6433 -39.66663 -44.916655 -27.243108 -46.840127 -2001.6433 0 1877700 -2001.6435 -2001.6435 -7.8556709 -21.006671 11.609199 -14.169541 -2001.6435 0 1877800 -2001.6435 -2001.6435 5.1238166 1.0596831 4.1021975 10.209569 -2001.6435 0 1877900 -2001.6435 -2001.6435 -1.3943877 1.62146 -1.1223366 -4.6822864 -2001.6435 0 1877963 -2001.6435 -2001.6435 -0.0082471732 0.28526534 0.44150805 -0.75151492 -2001.6435 0 Loop time of 1.70853 on 1 procs for 468 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 = -2001.61243221 -2001.64348381 -2001.64348381 Force two-norm initial, final = 10.8797 0.00069099 Force max component initial, final = 9.21101 0.000540062 Final line search alpha, max atom move = 1 0.000540062 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.139 | 1.139 | 1.139 | 0.0 | 66.67 Neigh | 0.28167 | 0.28167 | 0.28167 | 0.0 | 16.49 Comm | 0.11175 | 0.11175 | 0.11175 | 0.0 | 6.54 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.02 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.06 Other | | 0.1748 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62786 ave 62786 max 62786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62786 Ave neighs/atom = 541.259 Neighbor list builds = 172 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877963 -2001.0969 -2001.0969 3879.9158 -2835.6126 4100.7694 10374.591 -2001.0969 0 1878000 -2001.1162 -2001.1162 -703.59209 -631.85502 -68.251245 -1410.67 -2001.1162 0 1878100 -2001.1174 -2001.1174 -28.637246 -8.8921409 -111.0895 34.069904 -2001.1174 0 1878200 -2001.1174 -2001.1174 3.0606223 2.1312191 0.86846225 6.1821856 -2001.1174 0 1878300 -2001.1174 -2001.1174 0.54864464 0.38198695 -0.92850151 2.1924485 -2001.1174 0 1878356 -2001.1174 -2001.1174 0.48687726 0.071523116 1.3126494 0.076459253 -2001.1174 0 Loop time of 1.69563 on 1 procs for 393 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 = -2001.09686337 -2001.11742317 -2001.11742317 Force two-norm initial, final = 8.67392 0.00104776 Force max component initial, final = 7.45746 0.000943693 Final line search alpha, max atom move = 1 0.000943693 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.033 | 1.033 | 1.033 | 0.0 | 60.92 Neigh | 0.39098 | 0.39098 | 0.39098 | 0.0 | 23.06 Comm | 0.090476 | 0.090476 | 0.090476 | 0.0 | 5.34 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.04 Other | | 0.1803 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 145 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1878356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878356 -2000.7336 -2000.7336 2791.5381 -1887.4968 2863.759 7398.3521 -2000.7336 0 1878400 -2000.7433 -2000.7433 107.01307 67.144542 149.42229 104.47238 -2000.7433 0 1878500 -2000.744 -2000.744 -0.3021812 61.222966 -35.994948 -26.134561 -2000.744 0 1878600 -2000.744 -2000.744 0.27274058 1.014252 -3.7646529 3.5686226 -2000.744 0 1878700 -2000.744 -2000.744 -1.2467481 0.51899153 -3.2677074 -0.99152846 -2000.744 0 1878800 -2000.744 -2000.744 -2.3687819 -3.5154565 -1.7978617 -1.7930274 -2000.744 0 1878900 -2000.744 -2000.744 0.040217869 0.019747627 0.036765336 0.064140645 -2000.744 0 1879000 -2000.744 -2000.744 -0.002742501 0.0071302166 -0.0021067864 -0.013250933 -2000.744 0 1879100 -2000.744 -2000.744 -1.7564463e-05 2.3271287e-05 -6.2748406e-05 -1.321627e-05 -2000.744 0 1879166 -2000.744 -2000.744 -5.4936675e-07 -8.0643064e-07 -3.1887337e-07 -5.2279625e-07 -2000.744 0 Loop time of 2.05104 on 1 procs for 810 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 = -2000.73356618 -2000.74400825 -2000.74400825 Force two-norm initial, final = 6.14409 7.52285e-10 Force max component initial, final = 5.31904 5.79886e-10 Final line search alpha, max atom move = 1 5.79886e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5184 | 1.5184 | 1.5184 | 0.0 | 74.03 Neigh | 0.22899 | 0.22899 | 0.22899 | 0.0 | 11.16 Comm | 0.094641 | 0.094641 | 0.094641 | 0.0 | 4.61 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.02 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.06 Other | | 0.2073 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 150 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879166 -2000.5391 -2000.5391 1530.3396 -959.77954 1505.5263 4045.2722 -2000.5391 0 1879200 -2000.542 -2000.542 -2.7906371 -55.822022 -30.851044 78.301154 -2000.542 0 1879300 -2000.5422 -2000.5422 -65.917442 -10.310307 -143.25726 -44.184757 -2000.5422 0 1879400 -2000.5423 -2000.5423 -17.544287 -6.0038787 -11.117508 -35.511474 -2000.5423 0 1879500 -2000.5423 -2000.5423 0.13307038 0.41094271 -0.10937241 0.097640829 -2000.5423 0 1879600 -2000.5423 -2000.5423 -9.3796998e-05 -0.0014715452 0.0016060042 -0.00041584998 -2000.5423 0 1879700 -2000.5423 -2000.5423 1.79874e-05 4.495764e-05 4.9477333e-05 -4.0472774e-05 -2000.5423 0 1879766 -2000.5423 -2000.5423 4.0874018e-08 1.2759855e-07 1.5165811e-07 -1.5663461e-07 -2000.5423 0 Loop time of 1.5385 on 1 procs for 600 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 = -2000.53912617 -2000.54225045 -2000.54225045 Force two-norm initial, final = 3.33208 2.47885e-10 Force max component initial, final = 2.90874 1.12627e-10 Final line search alpha, max atom move = 1 1.12627e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0215 | 1.0215 | 1.0215 | 0.0 | 66.40 Neigh | 0.26941 | 0.26941 | 0.26941 | 0.0 | 17.51 Comm | 0.093208 | 0.093208 | 0.093208 | 0.0 | 6.06 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.02 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.07 Other | | 0.153 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 134 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879766 -2000.5175 -2000.5175 149.99277 -211.17669 168.64458 492.51041 -2000.5175 0 1879800 -2000.5176 -2000.5176 -23.661036 -18.750455 -16.902445 -35.330208 -2000.5176 0 1879900 -2000.5176 -2000.5176 0.91320142 1.0427988 0.34866675 1.3481387 -2000.5176 0 1880000 -2000.5176 -2000.5176 0.16238676 -0.22273139 0.67599324 0.033898444 -2000.5176 0 1880054 -2000.5176 -2000.5176 0.22567195 0.46266951 0.029216973 0.18512936 -2000.5176 0 Loop time of 0.753316 on 1 procs for 288 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 = -2000.51750841 -2000.51756182 -2000.51756182 Force two-norm initial, final = 0.425232 0.000372338 Force max component initial, final = 0.354164 0.00033271 Final line search alpha, max atom move = 1 0.00033271 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59742 | 0.59742 | 0.59742 | 0.0 | 79.31 Neigh | 0.076288 | 0.076288 | 0.076288 | 0.0 | 10.13 Comm | 0.02467 | 0.02467 | 0.02467 | 0.0 | 3.27 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.03 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.07 Other | | 0.05422 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 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 : 1880054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880054 -2000.6693 -2000.6693 -1140.4064 625.53501 -1068.9152 -2977.8391 -2000.6693 0 1880100 -2000.6709 -2000.6709 15.490644 303.2392 -209.26934 -47.497921 -2000.6709 0 1880200 -2000.671 -2000.671 12.487861 18.487329 1.9963695 16.979884 -2000.671 0 1880300 -2000.671 -2000.671 8.3775119 22.675044 2.4055614 0.051929837 -2000.671 0 1880400 -2000.671 -2000.671 -1.2983635 -1.2852412 -2.3128634 -0.29698582 -2000.671 0 1880500 -2000.671 -2000.671 0.20469607 0.74847389 0.40175498 -0.53614067 -2000.671 0 1880600 -2000.671 -2000.671 0.081589471 0.099053102 0.18694861 -0.041233304 -2000.671 0 1880700 -2000.671 -2000.671 0.052146234 -0.021226914 0.055392019 0.1222736 -2000.671 0 1880800 -2000.671 -2000.671 0.031098087 0.034345324 0.028582912 0.030366025 -2000.671 0 1880900 -2000.671 -2000.671 2.3388106e-05 -0.00012037727 0.00036850709 -0.0001779655 -2000.671 0 1881000 -2000.671 -2000.671 9.892585e-07 3.3905863e-06 -9.6950962e-07 5.4669884e-07 -2000.671 0 1881047 -2000.671 -2000.671 9.3315641e-08 1.0776882e-07 3.0802533e-07 -1.3584722e-07 -2000.671 0 Loop time of 2.19489 on 1 procs for 993 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 = -2000.66928788 -2000.67096473 -2000.67096473 Force two-norm initial, final = 2.4259 3.03643e-10 Force max component initial, final = 2.14138 2.21492e-10 Final line search alpha, max atom move = 1 2.21492e-10 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.601 | 1.601 | 1.601 | 0.0 | 72.94 Neigh | 0.25299 | 0.25299 | 0.25299 | 0.0 | 11.53 Comm | 0.10978 | 0.10978 | 0.10978 | 0.0 | 5.00 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.02 Modify | 0.001641 | 0.001641 | 0.001641 | 0.0 | 0.07 Other | | 0.229 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 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 : 1881047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881047 -2000.9904 -2000.9904 -2226.3412 1650.7203 -2238.4162 -6091.3276 -2000.9904 0 1881100 -2000.9977 -2000.9977 -511.23586 -794.99552 -222.69909 -516.01297 -2000.9977 0 1881200 -2000.9979 -2000.9979 13.650572 12.363825 18.078586 10.509305 -2000.9979 0 1881300 -2000.9979 -2000.9979 3.9603125 6.5619089 1.4159047 3.9031239 -2000.9979 0 1881400 -2000.9979 -2000.9979 0.044107488 0.34995971 -0.22418541 0.0065481647 -2000.9979 0 1881500 -2000.9979 -2000.9979 -0.079521954 -0.23884963 0.07076485 -0.070481086 -2000.9979 0 1881600 -2000.9979 -2000.9979 -0.012751759 -0.041768104 0.02598163 -0.022468803 -2000.9979 0 1881602 -2000.9979 -2000.9979 -0.0018934884 -0.0007240099 -0.00043682448 -0.0045196307 -2000.9979 0 Loop time of 1.2188 on 1 procs for 555 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 = -2000.99041177 -2000.99789602 -2000.99789602 Force two-norm initial, final = 5.04472 1.21443e-05 Force max component initial, final = 4.38006 3.24997e-06 Final line search alpha, max atom move = 1 3.24997e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90961 | 0.90961 | 0.90961 | 0.0 | 74.63 Neigh | 0.14218 | 0.14218 | 0.14218 | 0.0 | 11.67 Comm | 0.04801 | 0.04801 | 0.04801 | 0.0 | 3.94 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.03 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.08 Other | | 0.1176 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 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 : 1881602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881602 -2001.4688 -2001.4688 -3361.6053 2391.8615 -3459.6767 -9017.0007 -2001.4688 0 1881700 -2001.4852 -2001.4852 577.22174 196.15422 909.85323 625.65778 -2001.4852 0 1881800 -2001.4854 -2001.4854 -4.5391229 12.724262 -15.044421 -11.29721 -2001.4854 0 1881900 -2001.4854 -2001.4854 -7.412522 -0.80232379 -8.040462 -13.39478 -2001.4854 0 1882000 -2001.4854 -2001.4854 0.78564356 1.050858 0.50410987 0.80196275 -2001.4854 0 1882100 -2001.4854 -2001.4854 -0.14804579 0.011179757 -0.096027537 -0.35928959 -2001.4854 0 1882177 -2001.4854 -2001.4854 0.16123049 0.21003298 0.19666576 0.076992722 -2001.4854 0 Loop time of 1.57821 on 1 procs for 575 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 = -2001.4688178 -2001.48539013 -2001.48539013 Force two-norm initial, final = 7.49091 0.000230864 Force max component initial, final = 6.48308 0.000150976 Final line search alpha, max atom move = 1 0.000150976 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0651 | 1.0651 | 1.0651 | 0.0 | 67.49 Neigh | 0.30209 | 0.30209 | 0.30209 | 0.0 | 19.14 Comm | 0.08022 | 0.08022 | 0.08022 | 0.0 | 5.08 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.02 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.06 Other | | 0.1296 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 166 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1882177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882177 -2002.078 -2002.078 -4182.1104 3236.5835 -4578.9848 -11203.93 -2002.078 0 1882200 -2002.1018 -2002.1018 -556.92049 -103.57863 -845.72551 -721.45732 -2002.1018 0 1882300 -2002.1044 -2002.1044 -107.50098 -223.64948 -216.28145 117.428 -2002.1044 0 1882400 -2002.1044 -2002.1044 3.7210546 14.819859 10.601505 -14.258199 -2002.1044 0 1882500 -2002.1044 -2002.1044 -5.7331838 1.9085867 -8.7848919 -10.323246 -2002.1044 0 1882600 -2002.1044 -2002.1044 -0.32843894 -0.66581523 1.0366259 -1.3561275 -2002.1044 0 1882700 -2002.1044 -2002.1044 0.064740413 0.33891943 0.071228861 -0.21592706 -2002.1044 0 1882800 -2002.1044 -2002.1044 0.616402 0.57338456 0.21278169 1.0630397 -2002.1044 0 1882900 -2002.1044 -2002.1044 0.0090666063 0.018014378 -0.040183709 0.049369149 -2002.1044 0 1883000 -2002.1044 -2002.1044 -0.12727014 -0.033155192 -0.19500926 -0.15364598 -2002.1044 0 1883076 -2002.1044 -2002.1044 -0.0079045414 -0.0070024752 -0.009347173 -0.007363976 -2002.1044 0 Loop time of 2.55871 on 1 procs for 899 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 = -2002.07800397 -2002.10441636 -2002.10441636 Force two-norm initial, final = 9.4305 1.29292e-05 Force max component initial, final = 8.05409 6.71831e-06 Final line search alpha, max atom move = 1 6.71831e-06 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9147 | 1.9147 | 1.9147 | 0.0 | 74.83 Neigh | 0.25127 | 0.25127 | 0.25127 | 0.0 | 9.82 Comm | 0.1332 | 0.1332 | 0.1332 | 0.0 | 5.21 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.02 Modify | 0.0017788 | 0.0017788 | 0.0017788 | 0.0 | 0.07 Other | | 0.2573 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 186 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1883076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883076 -2002.7693 -2002.7693 -4750.1646 4125.1801 -5678.2282 -12697.446 -2002.7693 0 1883100 -2002.7999 -2002.7999 -47.546298 -165.90303 -52.130626 75.394757 -2002.7999 0 1883200 -2002.8031 -2002.8031 36.015418 14.377812 59.660438 34.008005 -2002.8031 0 1883300 -2002.8031 -2002.8031 -14.068639 -14.759495 -37.626129 10.179708 -2002.8031 0 1883400 -2002.8031 -2002.8031 15.622777 11.983049 3.253176 31.632105 -2002.8031 0 1883500 -2002.8031 -2002.8031 -0.96800364 -0.59987018 -2.9289631 0.62482233 -2002.8031 0 1883600 -2002.8031 -2002.8031 -1.1537367 -0.7489875 -1.1721251 -1.5400974 -2002.8031 0 1883700 -2002.8031 -2002.8031 -0.022848242 -0.084316744 -0.0023839764 0.018155994 -2002.8031 0 1883714 -2002.8031 -2002.8031 -0.0063341355 0.012574501 -0.013967925 -0.017608982 -2002.8031 0 Loop time of 2.56537 on 1 procs for 638 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 = -2002.76930694 -2002.80308717 -2002.80308717 Force two-norm initial, final = 10.8893 1.98134e-05 Force max component initial, final = 9.12582 1.26565e-05 Final line search alpha, max atom move = 1 1.26565e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8632 | 1.8632 | 1.8632 | 0.0 | 72.63 Neigh | 0.38555 | 0.38555 | 0.38555 | 0.0 | 15.03 Comm | 0.092785 | 0.092785 | 0.092785 | 0.0 | 3.62 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.02 Modify | 0.01668 | 0.01668 | 0.01668 | 0.0 | 0.65 Other | | 0.2067 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 185 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 : 1883714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883714 -2003.4606 -2003.4606 -4675.9129 5078.1 -6655.5042 -12450.335 -2003.4606 0 1883800 -2003.4936 -2003.4936 -180.18493 -444.17573 -180.0083 83.62923 -2003.4936 0 1883900 -2003.4937 -2003.4937 -45.119948 -49.490881 -9.2554133 -76.61355 -2003.4937 0 1884000 -2003.4937 -2003.4937 -2.408617 -1.5078104 -4.1651426 -1.5528979 -2003.4937 0 1884100 -2003.4937 -2003.4937 -1.3799464 1.0488865 -1.8062977 -3.3824278 -2003.4937 0 1884200 -2003.4937 -2003.4937 -0.21145813 -0.5405845 -0.11887891 0.025089027 -2003.4937 0 1884300 -2003.4937 -2003.4937 -0.3306176 -0.622012 -0.6848194 0.31497859 -2003.4937 0 1884338 -2003.4937 -2003.4937 -0.028567335 -0.097991084 0.059606792 -0.047317711 -2003.4937 0 Loop time of 1.30197 on 1 procs for 624 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 = -2003.46061526 -2003.493729 -2003.493729 Force two-norm initial, final = 11.2166 9.94217e-05 Force max component initial, final = 8.94613 7.03816e-05 Final line search alpha, max atom move = 1 7.03816e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93969 | 0.93969 | 0.93969 | 0.0 | 72.17 Neigh | 0.18272 | 0.18272 | 0.18272 | 0.0 | 14.03 Comm | 0.052951 | 0.052951 | 0.052951 | 0.0 | 4.07 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.02 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.09 Other | | 0.1252 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 116 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1884338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884338 -2004.0171 -2004.0171 -3617.7029 6168.259 -7348.5672 -9672.8005 -2004.0171 0 1884400 -2004.0378 -2004.0378 59.150327 190.19512 -58.651048 45.906906 -2004.0378 0 1884500 -2004.0383 -2004.0383 -27.342163 -14.157377 -25.573988 -42.295124 -2004.0383 0 1884600 -2004.0383 -2004.0383 10.234792 -2.5840822 23.092181 10.196276 -2004.0383 0 1884700 -2004.0383 -2004.0383 -8.0581643 -33.143828 4.0954776 4.8738571 -2004.0383 0 1884800 -2004.0383 -2004.0383 -0.76556801 -2.0676407 -0.266947 0.037883627 -2004.0383 0 1884830 -2004.0383 -2004.0383 -0.10360012 -0.45642962 0.44087934 -0.29525009 -2004.0383 0 Loop time of 1.4922 on 1 procs for 492 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 = -2004.017102 -2004.03829387 -2004.03829387 Force two-norm initial, final = 10.0927 0.000511839 Force max component initial, final = 6.94879 0.000327756 Final line search alpha, max atom move = 1 0.000327756 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1192 | 1.1192 | 1.1192 | 0.0 | 75.00 Neigh | 0.17375 | 0.17375 | 0.17375 | 0.0 | 11.64 Comm | 0.069677 | 0.069677 | 0.069677 | 0.0 | 4.67 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.02 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.06 Other | | 0.1283 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 138 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1884830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884830 -2004.2562 -2004.2562 -1475.6027 7179.8877 -7568.9342 -4037.7616 -2004.2562 0 1884900 -2004.261 -2004.261 21.599666 21.487049 27.170419 16.141531 -2004.261 0 1885000 -2004.2611 -2004.2611 7.6150075 -2.2586535 13.293596 11.81008 -2004.2611 0 1885100 -2004.2611 -2004.2611 6.5198566 3.04344 -0.57082256 17.086952 -2004.2611 0 1885200 -2004.2611 -2004.2611 1.3173515 1.4643615 1.2687091 1.2189839 -2004.2611 0 1885300 -2004.2611 -2004.2611 -0.077792688 -0.13149184 -0.1575754 0.055689175 -2004.2611 0 1885330 -2004.2611 -2004.2611 -0.016390403 -0.017828806 -0.019239962 -0.01210244 -2004.2611 0 Loop time of 1.72383 on 1 procs for 500 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 = -2004.25623106 -2004.26106926 -2004.26106926 Force two-norm initial, final = 8.10138 2.08566e-05 Force max component initial, final = 5.43648 1.38218e-05 Final line search alpha, max atom move = 1 1.38218e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2164 | 1.2164 | 1.2164 | 0.0 | 70.57 Neigh | 0.25117 | 0.25117 | 0.25117 | 0.0 | 14.57 Comm | 0.08703 | 0.08703 | 0.08703 | 0.0 | 5.05 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.02 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.06 Other | | 0.1679 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885330 -2003.9926 -2003.9926 1840.9834 7805.1992 -7156.2729 4874.0238 -2003.9926 0 1885400 -2003.9986 -2003.9986 32.996716 -3.2769585 12.762599 89.504507 -2003.9986 0 1885500 -2003.9987 -2003.9987 18.964374 -18.451485 81.243335 -5.8987283 -2003.9987 0 1885600 -2003.9987 -2003.9987 -0.25236763 0.052689438 -0.2912647 -0.51852762 -2003.9987 0 1885700 -2003.9987 -2003.9987 -0.0014441659 0.021199539 0.15292656 -0.1784586 -2003.9987 0 1885800 -2003.9987 -2003.9987 -0.013256892 -0.039166533 -0.045697123 0.04509298 -2003.9987 0 1885900 -2003.9987 -2003.9987 -0.00029017908 -0.00042447681 -0.00011655045 -0.00032951 -2003.9987 0 1886000 -2003.9987 -2003.9987 -1.1681038e-07 4.7878343e-06 2.6802842e-06 -7.8185496e-06 -2003.9987 0 1886100 -2003.9987 -2003.9987 2.9650589e-07 4.3019087e-08 2.6853579e-07 5.7796278e-07 -2003.9987 0 1886200 -2003.9987 -2003.9987 -1.7994336e-07 8.9923669e-08 -1.7903884e-07 -4.5071491e-07 -2003.9987 0 1886208 -2003.9987 -2003.9987 3.3428658e-08 2.1306737e-07 1.756093e-07 -2.8839069e-07 -2003.9987 0 Loop time of 1.89652 on 1 procs for 878 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 = -2003.9926069 -2003.99873277 -2003.99873277 Force two-norm initial, final = 8.46537 3.50542e-10 Force max component initial, final = 5.6058 2.07121e-10 Final line search alpha, max atom move = 1 2.07121e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4634 | 1.4634 | 1.4634 | 0.0 | 77.16 Neigh | 0.13722 | 0.13722 | 0.13722 | 0.0 | 7.24 Comm | 0.073298 | 0.073298 | 0.073298 | 0.0 | 3.86 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.02 Modify | 0.0218 | 0.0218 | 0.0218 | 0.0 | 1.15 Other | | 0.2004 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1886208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886208 -2003.1357 -2003.1357 5893.3756 7790.4049 -6060.0491 15949.771 -2003.1357 0 1886300 -2003.1848 -2003.1848 76.043129 22.035507 76.208858 129.88502 -2003.1848 0 1886400 -2003.1854 -2003.1854 -94.126538 -97.093993 -66.35257 -118.93305 -2003.1854 0 1886500 -2003.1854 -2003.1854 -0.67798747 8.4037143 -18.007544 7.569867 -2003.1854 0 1886600 -2003.1854 -2003.1854 -0.0036685283 -0.60917481 -0.095484706 0.69365393 -2003.1854 0 1886700 -2003.1854 -2003.1854 -0.032939977 -0.091413539 -0.14133476 0.13392836 -2003.1854 0 1886800 -2003.1854 -2003.1854 -0.010974732 0.031541866 -0.0062828426 -0.05818322 -2003.1854 0 1886900 -2003.1854 -2003.1854 -0.0038923378 -0.0049554595 -0.019223856 0.012502302 -2003.1854 0 1886904 -2003.1854 -2003.1854 -0.0085453712 0.039731843 0.0018223513 -0.067190308 -2003.1854 0 Loop time of 1.94779 on 1 procs for 696 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 = -2003.13571856 -2003.18537978 -2003.18537978 Force two-norm initial, final = 14.0783 6.47921e-05 Force max component initial, final = 11.4563 4.8257e-05 Final line search alpha, max atom move = 1 4.8257e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3655 | 1.3655 | 1.3655 | 0.0 | 70.11 Neigh | 0.3239 | 0.3239 | 0.3239 | 0.0 | 16.63 Comm | 0.07831 | 0.07831 | 0.07831 | 0.0 | 4.02 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.02 Modify | 0.0014043 | 0.0014043 | 0.0014043 | 0.0 | 0.07 Other | | 0.1782 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 180 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1886904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886904 -2001.7709 -2001.7709 9741.6996 6889.6154 -4558.9978 26894.481 -2001.7709 0 1887000 -2001.8987 -2001.8987 -288.18902 -304.83163 -452.76309 -106.97234 -2001.8987 0 1887100 -2001.8998 -2001.8998 1.0729638 8.6954684 -11.01585 5.5392725 -2001.8998 0 1887200 -2001.8999 -2001.8999 -6.4259922 -16.944048 -21.851624 19.517694 -2001.8999 0 1887300 -2001.8999 -2001.8999 -8.6564515 -15.192795 -11.151783 0.37522318 -2001.8999 0 1887400 -2001.8999 -2001.8999 -0.19305664 -0.30977103 -0.63723413 0.36783523 -2001.8999 0 1887500 -2001.8999 -2001.8999 -0.061202601 -0.10196714 -0.18807391 0.10643324 -2001.8999 0 1887600 -2001.8999 -2001.8999 -0.021045981 -0.024461151 -0.029896533 -0.008780258 -2001.8999 0 1887700 -2001.8999 -2001.8999 -0.00089213283 -0.0010018687 -0.00082467693 -0.00084985282 -2001.8999 0 1887800 -2001.8999 -2001.8999 6.8281705e-08 -3.7933324e-07 2.8717927e-07 2.9699908e-07 -2001.8999 0 1887889 -2001.8999 -2001.8999 -1.3083605e-08 2.2175287e-08 1.6880374e-09 -6.3114139e-08 -2001.8999 0 Loop time of 3.40181 on 1 procs for 985 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.7709401 -2001.89986074 -2001.89986074 Force two-norm initial, final = 21.3206 7.05697e-11 Force max component initial, final = 19.3224 4.53393e-11 Final line search alpha, max atom move = 1 4.53393e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3852 | 2.3852 | 2.3852 | 0.0 | 70.12 Neigh | 0.50467 | 0.50467 | 0.50467 | 0.0 | 14.84 Comm | 0.14018 | 0.14018 | 0.14018 | 0.0 | 4.12 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.01 Modify | 0.0019207 | 0.0019207 | 0.0019207 | 0.0 | 0.06 Other | | 0.3694 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 227 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1887889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887889 -2000.1179 -2000.1179 12291.6 5221.0045 -3097.4445 34751.239 -2000.1179 0 1887900 -2000.2824 -2000.2824 -1675.0092 -2248.0414 -1599.279 -1177.7071 -2000.2824 0 1888000 -2000.3208 -2000.3208 346.71826 -109.79255 528.82659 621.12074 -2000.3208 0 1888100 -2000.3214 -2000.3214 -25.314024 -40.60227 -19.256388 -16.083415 -2000.3214 0 1888200 -2000.3214 -2000.3214 47.439964 45.739358 60.24203 36.338504 -2000.3214 0 1888300 -2000.3214 -2000.3214 0.10372505 0.061552943 0.12095316 0.12866904 -2000.3214 0 1888400 -2000.3214 -2000.3214 0.0037516455 0.014686224 0.0051063248 -0.0085376121 -2000.3214 0 1888500 -2000.3214 -2000.3214 7.0574724e-05 -3.5300129e-05 -0.00017952047 0.00042654477 -2000.3214 0 1888600 -2000.3214 -2000.3214 6.5559811e-07 5.1924012e-07 1.2534801e-06 1.940741e-07 -2000.3214 0 1888616 -2000.3214 -2000.3214 5.8873685e-08 -4.8411509e-08 5.1914454e-08 1.7311811e-07 -2000.3214 0 Loop time of 2.76373 on 1 procs for 727 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 = -2000.11787486 -2000.32144493 -2000.32144493 Force two-norm initial, final = 26.7947 8.16575e-10 Force max component initial, final = 24.9776 1.85131e-10 Final line search alpha, max atom move = 1 1.85131e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9364 | 1.9364 | 1.9364 | 0.0 | 70.07 Neigh | 0.4562 | 0.4562 | 0.4562 | 0.0 | 16.51 Comm | 0.12926 | 0.12926 | 0.12926 | 0.0 | 4.68 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.01 Modify | 0.0015121 | 0.0015121 | 0.0015121 | 0.0 | 0.05 Other | | 0.2399 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 189 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888616 -1998.3971 -1998.3971 13368.854 3423.8459 -1899.0032 38581.719 -1998.3971 0 1888700 -1998.6374 -1998.6374 -48.912834 -462.901 266.89096 49.271536 -1998.6374 0 1888800 -1998.6381 -1998.6381 -119.2223 81.180263 -206.94039 -231.90676 -1998.6381 0 1888900 -1998.6381 -1998.6381 32.699459 16.179127 0.93975061 80.9795 -1998.6381 0 1889000 -1998.6381 -1998.6381 -35.029401 -1.8072664 -43.699255 -59.58168 -1998.6381 0 1889100 -1998.6381 -1998.6381 0.27114474 0.25510932 0.21347002 0.3448549 -1998.6381 0 1889200 -1998.6381 -1998.6381 0.60565741 0.79629314 0.95165471 0.069024393 -1998.6381 0 1889300 -1998.6381 -1998.6381 0.57084289 0.67108922 1.0101203 0.031319115 -1998.6381 0 1889400 -1998.6381 -1998.6381 -0.0086233954 0.16239086 -0.1310569 -0.057204145 -1998.6381 0 1889405 -1998.6381 -1998.6381 0.016244842 -0.00031555401 0.028530672 0.020519407 -1998.6381 0 Loop time of 2.31278 on 1 procs for 789 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 = -1998.39707177 -1998.63814836 -1998.63814836 Force two-norm initial, final = 29.4614 7.19856e-05 Force max component initial, final = 27.746 2.05301e-05 Final line search alpha, max atom move = 1 2.05301e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6881 | 1.6881 | 1.6881 | 0.0 | 72.99 Neigh | 0.33765 | 0.33765 | 0.33765 | 0.0 | 14.60 Comm | 0.11441 | 0.11441 | 0.11441 | 0.0 | 4.95 Output | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.02 Modify | 0.0015752 | 0.0015752 | 0.0015752 | 0.0 | 0.07 Other | | 0.1705 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 190 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1889405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889405 -1996.7507 -1996.7507 13158.483 1530.7062 -1060.5669 39005.309 -1996.7507 0 1889500 -1996.9905 -1996.9905 848.23036 414.22658 2051.5489 78.915589 -1996.9905 0 1889600 -1996.992 -1996.992 104.30011 95.090149 119.51541 98.294783 -1996.992 0 1889700 -1996.9921 -1996.9921 5.4481487 9.2439726 7.7703711 -0.66989767 -1996.9921 0 1889800 -1996.9921 -1996.9921 1.5539508 3.8071688 -0.1609687 1.0156522 -1996.9921 0 1889878 -1996.9921 -1996.9921 -0.059679343 -0.12184955 0.3019775 -0.35916598 -1996.9921 0 Loop time of 2.18903 on 1 procs for 473 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 = -1996.75066946 -1996.99208824 -1996.99208824 Force two-norm initial, final = 29.6501 0.000468553 Force max component initial, final = 28.0677 0.000258433 Final line search alpha, max atom move = 1 0.000258433 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3751 | 1.3751 | 1.3751 | 0.0 | 62.82 Neigh | 0.51316 | 0.51316 | 0.51316 | 0.0 | 23.44 Comm | 0.10312 | 0.10312 | 0.10312 | 0.0 | 4.71 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.05 Other | | 0.1964 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62554 ave 62554 max 62554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62554 Ave neighs/atom = 539.259 Neighbor list builds = 178 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1889878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889878 -1995.2528 -1995.2528 12218.727 137.24556 -536.56753 37055.502 -1995.2528 0 1889900 -1995.4493 -1995.4493 -4175.3723 -2222.6891 -8766.3441 -1537.0838 -1995.4493 0 1890000 -1995.4667 -1995.4667 -176.19137 -265.2451 -43.815327 -219.51368 -1995.4667 0 1890100 -1995.4674 -1995.4674 -19.91889 -218.13284 30.090101 128.28607 -1995.4674 0 1890200 -1995.4674 -1995.4674 13.169714 -33.205704 32.117964 40.596882 -1995.4674 0 1890300 -1995.4674 -1995.4674 1.5783029 3.7666986 2.5590461 -1.590836 -1995.4674 0 1890400 -1995.4674 -1995.4674 -1.0335412 -1.05076 -0.16842719 -1.8814365 -1995.4674 0 1890449 -1995.4674 -1995.4674 0.016531098 -0.074220858 -0.045892357 0.16970651 -1995.4674 0 Loop time of 2.01624 on 1 procs for 571 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1995.25278918 -1995.46740647 -1995.46740647 Force two-norm initial, final = 28.1163 0.000239831 Force max component initial, final = 26.6817 0.000122191 Final line search alpha, max atom move = 1 0.000122191 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2213 | 1.2213 | 1.2213 | 0.0 | 60.57 Neigh | 0.49355 | 0.49355 | 0.49355 | 0.0 | 24.48 Comm | 0.093029 | 0.093029 | 0.093029 | 0.0 | 4.61 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.05 Other | | 0.2071 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 217 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1890449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890449 -1993.9275 -1993.9275 11069.344 -539.24934 -217.60946 33964.89 -1993.9275 0 1890500 -1994.1024 -1994.1024 -260.47861 -424.9225 -498.48066 141.96734 -1994.1024 0 1890600 -1994.1061 -1994.1061 -30.558717 -155.97215 -9.3949385 73.690939 -1994.1061 0 1890700 -1994.1061 -1994.1061 153.79449 148.3254 121.82151 191.23656 -1994.1061 0 1890800 -1994.1061 -1994.1061 -2.2493267 -2.7719444 -1.8342769 -2.1417589 -1994.1061 0 1890900 -1994.1061 -1994.1061 0.83038708 0.67272945 0.76325196 1.0551798 -1994.1061 0 1891000 -1994.1061 -1994.1061 0.10417282 0.54552522 0.13173218 -0.36473894 -1994.1061 0 1891100 -1994.1061 -1994.1061 -0.27466069 -0.5286291 -0.20597453 -0.089378458 -1994.1061 0 1891200 -1994.1061 -1994.1061 -0.0058424233 -0.025091321 -0.046502098 0.054066149 -1994.1061 0 1891300 -1994.1061 -1994.1061 -0.0024570085 -0.017603067 0.024026639 -0.013794598 -1994.1061 0 1891307 -1994.1061 -1994.1061 0.0022866828 -0.00022742061 -0.0020734662 0.009160935 -1994.1061 0 Loop time of 2.72836 on 1 procs for 858 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 = -1993.92750018 -1994.10614108 -1994.10614108 Force two-norm initial, final = 25.7388 1.39948e-05 Force max component initial, final = 24.4713 6.60018e-06 Final line search alpha, max atom move = 1 6.60018e-06 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9444 | 1.9444 | 1.9444 | 0.0 | 71.27 Neigh | 0.43111 | 0.43111 | 0.43111 | 0.0 | 15.80 Comm | 0.10047 | 0.10047 | 0.10047 | 0.0 | 3.68 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.02 Modify | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 0.05 Other | | 0.2505 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62490 ave 62490 max 62490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62490 Ave neighs/atom = 538.707 Neighbor list builds = 185 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1891307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891307 -1992.7843 -1992.7843 9748.2908 -944.31366 -38.655609 30227.842 -1992.7843 0 1891400 -1992.9228 -1992.9228 -1504.1396 -1631.9021 779.91885 -3660.4356 -1992.9228 0 1891500 -1992.9247 -1992.9247 15.772848 -23.772172 261.96013 -190.86941 -1992.9247 0 1891600 -1992.9247 -1992.9247 -19.808591 -61.645406 5.9146851 -3.6950534 -1992.9247 0 1891700 -1992.9247 -1992.9247 -7.835724 22.644032 -15.810617 -30.340587 -1992.9247 0 1891800 -1992.9247 -1992.9247 -7.4702327 -6.9165879 -12.701807 -2.7923034 -1992.9247 0 1891900 -1992.9247 -1992.9247 0.30457839 0.242378 0.40124145 0.27011571 -1992.9247 0 1892000 -1992.9247 -1992.9247 0.10312755 0.099336494 0.095999708 0.11404645 -1992.9247 0 1892100 -1992.9247 -1992.9247 -0.0010945734 -0.0025158308 -0.00059590783 -0.00017198161 -1992.9247 0 1892200 -1992.9247 -1992.9247 -1.2779938e-06 -2.0141817e-05 8.1144647e-07 1.5496389e-05 -1992.9247 0 1892227 -1992.9247 -1992.9247 6.5258605e-07 -3.6104843e-06 3.3445219e-06 2.2237206e-06 -1992.9247 0 Loop time of 2.7632 on 1 procs for 920 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 = -1992.78434284 -1992.92471008 -1992.92471008 Force two-norm initial, final = 22.8819 3.98107e-09 Force max component initial, final = 21.7915 2.60439e-09 Final line search alpha, max atom move = 1 2.60439e-09 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9241 | 1.9241 | 1.9241 | 0.0 | 69.63 Neigh | 0.46314 | 0.46314 | 0.46314 | 0.0 | 16.76 Comm | 0.13967 | 0.13967 | 0.13967 | 0.0 | 5.05 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.01 Modify | 0.0016315 | 0.0016315 | 0.0016315 | 0.0 | 0.06 Other | | 0.2343 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62466 ave 62466 max 62466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62466 Ave neighs/atom = 538.5 Neighbor list builds = 191 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 : 1892227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892227 -1991.818 -1991.818 8153.4441 -1339.747 10.099455 25789.98 -1991.818 0 1892300 -1991.9202 -1991.9202 -209.71784 -1506.79 1837.0278 -959.39128 -1991.9202 0 1892400 -1991.9218 -1991.9218 -43.550358 -28.998452 -94.009897 -7.6427259 -1991.9218 0 1892500 -1991.9219 -1991.9219 -18.530518 -15.609756 -29.452037 -10.529761 -1991.9219 0 1892600 -1991.9219 -1991.9219 -0.94794636 -0.67183985 1.1129723 -3.2849715 -1991.9219 0 1892700 -1991.9219 -1991.9219 0.069877109 1.382703 -1.302948 0.12987631 -1991.9219 0 1892800 -1991.9219 -1991.9219 0.176451 0.68415112 0.15426898 -0.30906709 -1991.9219 0 1892900 -1991.9219 -1991.9219 1.3247706 1.7655812 0.5610584 1.6476722 -1991.9219 0 1893000 -1991.9219 -1991.9219 1.2421241 2.0321279 0.20564745 1.488597 -1991.9219 0 1893100 -1991.9219 -1991.9219 -0.027735639 -0.019048566 -0.041225262 -0.022933087 -1991.9219 0 1893179 -1991.9219 -1991.9219 0.014058525 0.011575828 0.018990687 0.011609061 -1991.9219 0 Loop time of 2.963 on 1 procs for 952 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 = -1991.81801138 -1991.92190939 -1991.92190939 Force two-norm initial, final = 19.5353 1.84672e-05 Force max component initial, final = 18.6021 1.37035e-05 Final line search alpha, max atom move = 1 1.37035e-05 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1031 | 2.1031 | 2.1031 | 0.0 | 70.98 Neigh | 0.30635 | 0.30635 | 0.30635 | 0.0 | 10.34 Comm | 0.2031 | 0.2031 | 0.2031 | 0.0 | 6.85 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.02 Modify | 0.0017495 | 0.0017495 | 0.0017495 | 0.0 | 0.06 Other | | 0.3482 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62466 ave 62466 max 62466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62466 Ave neighs/atom = 538.5 Neighbor list builds = 183 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 : 1893179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893179 -1991.0173 -1991.0173 6695.1363 -1477.78 40.039922 21523.149 -1991.0173 0 1893200 -1991.0822 -1991.0822 117.42158 341.02138 215.25239 -204.00903 -1991.0822 0 1893300 -1991.0905 -1991.0905 -36.536104 -62.278105 -26.608781 -20.721426 -1991.0905 0 1893400 -1991.0905 -1991.0905 11.876528 20.389244 4.1614976 11.078841 -1991.0905 0 1893500 -1991.0905 -1991.0905 -2.3658346 -3.3335584 -2.5899876 -1.1739578 -1991.0905 0 1893600 -1991.0905 -1991.0905 -0.31832809 0.0042842513 -0.25534253 -0.703926 -1991.0905 0 1893700 -1991.0905 -1991.0905 -0.17496005 -0.57538839 0.2825572 -0.23204896 -1991.0905 0 1893800 -1991.0905 -1991.0905 -0.15300486 -0.29627857 -0.12629915 -0.036436854 -1991.0905 0 1893900 -1991.0905 -1991.0905 0.012476623 0.052236791 0.031280415 -0.046087336 -1991.0905 0 1893909 -1991.0905 -1991.0905 0.030471684 0.077720784 0.027066958 -0.01337269 -1991.0905 0 Loop time of 1.76113 on 1 procs for 730 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 = -1991.01727301 -1991.09053354 -1991.09053354 Force two-norm initial, final = 16.3104 6.27278e-05 Force max component initial, final = 15.5317 5.61099e-05 Final line search alpha, max atom move = 1 5.61099e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2481 | 1.2481 | 1.2481 | 0.0 | 70.87 Neigh | 0.22086 | 0.22086 | 0.22086 | 0.0 | 12.54 Comm | 0.077742 | 0.077742 | 0.077742 | 0.0 | 4.41 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.02 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.07 Other | | 0.2129 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62466 ave 62466 max 62466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62466 Ave neighs/atom = 538.5 Neighbor list builds = 173 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1893909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893909 -1990.3738 -1990.3738 5325.6944 -1453.0125 82.692799 17347.403 -1990.3738 0 1894000 -1990.4217 -1990.4217 4.9110431 -44.275053 57.543121 1.4650615 -1990.4217 0 1894100 -1990.422 -1990.422 6.3271808 5.6983164 10.85099 2.4322366 -1990.422 0 1894200 -1990.4221 -1990.4221 2.3760412 48.96698 -19.941356 -21.8975 -1990.4221 0 1894300 -1990.4221 -1990.4221 0.4802611 -0.037354089 0.66008246 0.81805492 -1990.4221 0 1894400 -1990.4221 -1990.4221 0.0015327994 0.0018380524 0.0013289727 0.0014313731 -1990.4221 0 1894500 -1990.4221 -1990.4221 -6.0902381e-05 -2.5926146e-05 -0.00013829739 -1.8483605e-05 -1990.4221 0 1894600 -1990.4221 -1990.4221 -4.3537159e-08 -7.5869342e-07 -1.1982056e-07 7.479025e-07 -1990.4221 0 1894700 -1990.4221 -1990.4221 -4.1464871e-08 -4.7657699e-08 7.381659e-08 -1.505535e-07 -1990.4221 0 1894741 -1990.4221 -1990.4221 -7.3583698e-07 -6.8250364e-07 -7.7347961e-07 -7.5152768e-07 -1990.4221 0 Loop time of 1.73617 on 1 procs for 832 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 = -1990.37383689 -1990.42205979 -1990.42205979 Force two-norm initial, final = 13.1556 9.32116e-10 Force max component initial, final = 12.5233 5.58546e-10 Final line search alpha, max atom move = 1 5.58546e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2353 | 1.2353 | 1.2353 | 0.0 | 71.15 Neigh | 0.25112 | 0.25112 | 0.25112 | 0.0 | 14.46 Comm | 0.086185 | 0.086185 | 0.086185 | 0.0 | 4.96 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.02 Modify | 0.0015159 | 0.0015159 | 0.0015159 | 0.0 | 0.09 Other | | 0.1617 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 174 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894741 -1989.8788 -1989.8788 4187.9839 -1037.2779 186.00752 13415.222 -1989.8788 0 1894800 -1989.9071 -1989.9071 222.08382 402.24109 43.185227 220.82516 -1989.9071 0 1894900 -1989.9079 -1989.9079 -4.0612196 -17.315542 -2.2238944 7.3557779 -1989.9079 0 1895000 -1989.9079 -1989.9079 3.9119539 1.6090088 6.277722 3.8491309 -1989.9079 0 1895100 -1989.9079 -1989.9079 -5.8088115 -2.657122 -10.68146 -4.0878528 -1989.9079 0 1895200 -1989.9079 -1989.9079 0.007326343 -0.01622822 0.025049267 0.013157982 -1989.9079 0 1895300 -1989.9079 -1989.9079 -0.0026544663 0.00025427187 0.0013354885 -0.0095531593 -1989.9079 0 1895400 -1989.9079 -1989.9079 -1.7078302e-06 -5.9980469e-06 9.8304025e-06 -8.9558462e-06 -1989.9079 0 1895448 -1989.9079 -1989.9079 -1.1459029e-06 -3.1452537e-06 -3.0269939e-06 2.7345389e-06 -1989.9079 0 Loop time of 2.45937 on 1 procs for 707 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.87877882 -1989.9079224 -1989.9079224 Force two-norm initial, final = 10.1635 4.52639e-09 Force max component initial, final = 9.68776 2.27197e-09 Final line search alpha, max atom move = 1 2.27197e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.773 | 1.773 | 1.773 | 0.0 | 72.09 Neigh | 0.33735 | 0.33735 | 0.33735 | 0.0 | 13.72 Comm | 0.13653 | 0.13653 | 0.13653 | 0.0 | 5.55 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.01 Modify | 0.0012865 | 0.0012865 | 0.0012865 | 0.0 | 0.05 Other | | 0.2109 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62394 ave 62394 max 62394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62394 Ave neighs/atom = 537.879 Neighbor list builds = 173 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895448 -1989.525 -1989.525 2872.4794 -854.35014 20.49549 9451.2928 -1989.525 0 1895500 -1989.5393 -1989.5393 452.55825 91.089305 816.27349 450.31197 -1989.5393 0 1895600 -1989.5399 -1989.5399 -8.6715326 0.17371584 -15.187602 -11.000712 -1989.5399 0 1895700 -1989.5399 -1989.5399 -1.1911497 -0.7141995 -0.42517728 -2.4340722 -1989.5399 0 1895800 -1989.5399 -1989.5399 -0.35871291 -2.7048102 0.61200873 1.0166627 -1989.5399 0 1895900 -1989.5399 -1989.5399 0.36204129 0.63695504 0.56300518 -0.11383635 -1989.5399 0 1895927 -1989.5399 -1989.5399 0.50588935 0.11999193 0.87425424 0.52342187 -1989.5399 0 Loop time of 1.37201 on 1 procs for 479 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 = -1989.52501798 -1989.53991387 -1989.53991387 Force two-norm initial, final = 7.1707 0.000777984 Force max component initial, final = 6.827 0.000631609 Final line search alpha, max atom move = 1 0.000631609 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90901 | 0.90901 | 0.90901 | 0.0 | 66.25 Neigh | 0.2542 | 0.2542 | 0.2542 | 0.0 | 18.53 Comm | 0.094276 | 0.094276 | 0.094276 | 0.0 | 6.87 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.06 Other | | 0.1134 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62434 ave 62434 max 62434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62434 Ave neighs/atom = 538.224 Neighbor list builds = 128 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895927 -1989.3083 -1989.3083 1681.0476 -604.86351 -66.283847 5714.2902 -1989.3083 0 1896000 -1989.3138 -1989.3138 35.872759 147.73504 -78.547221 38.43046 -1989.3138 0 1896100 -1989.3139 -1989.3139 -3.923536 -5.6899368 2.4157694 -8.4964407 -1989.3139 0 1896200 -1989.3139 -1989.3139 8.1001562 7.9548088 14.059508 2.2861521 -1989.3139 0 1896300 -1989.3139 -1989.3139 0.13064758 -1.8169674 0.69886256 1.5100476 -1989.3139 0 1896400 -1989.3139 -1989.3139 -0.018755771 -0.046960503 -0.015073971 0.0057671612 -1989.3139 0 1896500 -1989.3139 -1989.3139 0.0060479618 0.0038021016 0.014309275 3.2508651e-05 -1989.3139 0 1896600 -1989.3139 -1989.3139 -0.0018106849 -0.0011230059 -0.0025144516 -0.0017945971 -1989.3139 0 1896700 -1989.3139 -1989.3139 5.2246019e-07 3.6228703e-06 -1.2781545e-06 -7.7733519e-07 -1989.3139 0 1896800 -1989.3139 -1989.3139 4.5402498e-08 1.61419e-08 1.6059746e-08 1.0400585e-07 -1989.3139 0 1896819 -1989.3139 -1989.3139 -1.0082665e-07 -9.2341675e-08 -1.7893124e-07 -3.1207025e-08 -1989.3139 0 Loop time of 3.08666 on 1 procs for 892 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 = -1989.30825627 -1989.31385996 -1989.31385996 Force two-norm initial, final = 4.34461 1.50736e-10 Force max component initial, final = 4.1284 1.29285e-10 Final line search alpha, max atom move = 1 1.29285e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3823 | 2.3823 | 2.3823 | 0.0 | 77.18 Neigh | 0.2405 | 0.2405 | 0.2405 | 0.0 | 7.79 Comm | 0.15986 | 0.15986 | 0.15986 | 0.0 | 5.18 Output | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.02 Modify | 0.0016017 | 0.0016017 | 0.0016017 | 0.0 | 0.05 Other | | 0.3019 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62365 ave 62365 max 62365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62365 Ave neighs/atom = 537.629 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896819 -1989.2246 -1989.2246 740.17786 -49.435301 -35.050186 2305.0191 -1989.2246 0 1896900 -1989.2255 -1989.2255 8.8513706 1.000527 41.209039 -15.655454 -1989.2255 0 1897000 -1989.2255 -1989.2255 8.5114998 -0.36907272 18.410231 7.4933406 -1989.2255 0 1897100 -1989.2255 -1989.2255 0.31655767 0.42555269 0.027121652 0.49699868 -1989.2255 0 1897200 -1989.2255 -1989.2255 0.010311163 0.015447943 -0.015097239 0.030582785 -1989.2255 0 1897206 -1989.2255 -1989.2255 0.032176118 0.0093536357 0.010483556 0.076691162 -1989.2255 0 Loop time of 1.58651 on 1 procs for 387 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 = -1989.22464131 -1989.22553362 -1989.22553362 Force two-norm initial, final = 1.73956 6.36607e-05 Force max component initial, final = 1.66549 5.54133e-05 Final line search alpha, max atom move = 1 5.54133e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1254 | 1.1254 | 1.1254 | 0.0 | 70.94 Neigh | 0.22046 | 0.22046 | 0.22046 | 0.0 | 13.90 Comm | 0.069463 | 0.069463 | 0.069463 | 0.0 | 4.38 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.05 Other | | 0.1701 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62319 ave 62319 max 62319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62319 Ave neighs/atom = 537.233 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 : 1897206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897206 -1989.2727 -1989.2727 -365.68329 100.09062 -5.2235685 -1191.9169 -1989.2727 0 1897300 -1989.2729 -1989.2729 12.0049 3.6198137 13.955154 18.439731 -1989.2729 0 1897400 -1989.2729 -1989.2729 -0.020511432 -0.72091793 3.9699287 -3.3105451 -1989.2729 0 1897500 -1989.2729 -1989.2729 -0.71746459 -0.15771149 -1.6531736 -0.34150869 -1989.2729 0 1897600 -1989.2729 -1989.2729 -0.068988241 -0.077651742 -0.081547997 -0.047764983 -1989.2729 0 1897700 -1989.2729 -1989.2729 -6.4181489e-06 2.0933213e-05 -2.8722511e-05 -1.1465148e-05 -1989.2729 0 1897717 -1989.2729 -1989.2729 1.4658549e-07 -5.9003709e-07 1.0163539e-06 1.3439656e-08 -1989.2729 0 Loop time of 1.68231 on 1 procs for 511 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 = -1989.27269417 -1989.27293994 -1989.27293994 Force two-norm initial, final = 0.902805 1.78245e-09 Force max component initial, final = 0.86126 7.34385e-10 Final line search alpha, max atom move = 1 7.34385e-10 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2587 | 1.2587 | 1.2587 | 0.0 | 74.82 Neigh | 0.1266 | 0.1266 | 0.1266 | 0.0 | 7.53 Comm | 0.095097 | 0.095097 | 0.095097 | 0.0 | 5.65 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.05 Other | | 0.2007 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62413 ave 62413 max 62413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62413 Ave neighs/atom = 538.043 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 : 1897717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897717 -1989.4523 -1989.4523 -1378.0477 371.42416 -29.511853 -4476.0553 -1989.4523 0 1897800 -1989.4558 -1989.4558 417.30163 792.26427 126.89689 332.74375 -1989.4558 0 1897900 -1989.4559 -1989.4559 1.4014795 1.5055918 1.3083905 1.3904562 -1989.4559 0 1898000 -1989.4559 -1989.4559 -0.81938397 -2.3089589 -1.5698005 1.4206075 -1989.4559 0 1898100 -1989.4559 -1989.4559 0.12106214 0.28012793 0.1884056 -0.1053471 -1989.4559 0 1898200 -1989.4559 -1989.4559 0.064723499 0.018819109 -0.045476706 0.2208281 -1989.4559 0 1898300 -1989.4559 -1989.4559 -0.01119681 -0.0099057944 -0.041381789 0.017697154 -1989.4559 0 1898400 -1989.4559 -1989.4559 -0.017197814 -0.0092749801 -0.014780294 -0.027538167 -1989.4559 0 1898500 -1989.4559 -1989.4559 1.7175803e-05 2.5196661e-05 0.00011049713 -8.4166382e-05 -1989.4559 0 1898512 -1989.4559 -1989.4559 -3.5997067e-06 -3.1326448e-06 -5.1392147e-06 -2.5272606e-06 -1989.4559 0 Loop time of 2.23494 on 1 procs for 795 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.4522808 -1989.45591607 -1989.45591607 Force two-norm initial, final = 3.39609 2.15973e-08 Force max component initial, final = 3.23425 4.10926e-09 Final line search alpha, max atom move = 1 4.10926e-09 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8058 | 1.8058 | 1.8058 | 0.0 | 80.80 Neigh | 0.13861 | 0.13861 | 0.13861 | 0.0 | 6.20 Comm | 0.09744 | 0.09744 | 0.09744 | 0.0 | 4.36 Output | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.02 Modify | 0.0016656 | 0.0016656 | 0.0016656 | 0.0 | 0.07 Other | | 0.1909 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62405 ave 62405 max 62405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62405 Ave neighs/atom = 537.974 Neighbor list builds = 83 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1898512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898512 -1989.7681 -1989.7681 -2449.4845 640.82557 -81.950631 -7907.3284 -1989.7681 0 1898600 -1989.7791 -1989.7791 -655.42431 -1100.5537 -416.08395 -449.63525 -1989.7791 0 1898700 -1989.7793 -1989.7793 5.4107597 31.96841 -9.4206311 -6.3154997 -1989.7793 0 1898800 -1989.7793 -1989.7793 -2.7787253 2.2492668 -9.4594633 -1.1259795 -1989.7793 0 1898900 -1989.7793 -1989.7793 2.9293407 -1.280845 6.8552056 3.2136616 -1989.7793 0 1899000 -1989.7793 -1989.7793 -0.90121674 -1.3591415 0.10583387 -1.4503426 -1989.7793 0 1899100 -1989.7793 -1989.7793 -0.057370658 -0.0026806404 -0.16585884 -0.0035724973 -1989.7793 0 1899136 -1989.7793 -1989.7793 0.080361049 0.045596629 0.044292325 0.15119419 -1989.7793 0 Loop time of 1.94458 on 1 procs for 624 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.76806269 -1989.77926983 -1989.77926983 Force two-norm initial, final = 5.98777 0.000120119 Force max component initial, final = 5.71303 0.000109237 Final line search alpha, max atom move = 1 0.000109237 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4003 | 1.4003 | 1.4003 | 0.0 | 72.01 Neigh | 0.3257 | 0.3257 | 0.3257 | 0.0 | 16.75 Comm | 0.081725 | 0.081725 | 0.081725 | 0.0 | 4.20 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.02 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.06 Other | | 0.1354 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62461 ave 62461 max 62461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62461 Ave neighs/atom = 538.457 Neighbor list builds = 132 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 : 1899136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899136 -1990.2244 -1990.2244 -3403.9817 942.37918 -106.49849 -11047.826 -1990.2244 0 1899200 -1990.2464 -1990.2464 -358.13244 -122.41131 -632.82779 -319.15822 -1990.2464 0 1899300 -1990.247 -1990.247 -0.82753447 -19.32727 -1.9290657 18.773732 -1990.247 0 1899400 -1990.247 -1990.247 27.476861 52.587098 10.15629 19.687196 -1990.247 0 1899500 -1990.247 -1990.247 0.28712508 4.5660623 -0.17310846 -3.5315786 -1990.247 0 1899600 -1990.247 -1990.247 0.0189718 -0.19168696 -0.21018232 0.45878469 -1990.247 0 1899700 -1990.247 -1990.247 -0.0044716888 -0.0044402951 -0.0058847849 -0.0030899865 -1990.247 0 1899800 -1990.247 -1990.247 -1.6089204e-05 0.00012398296 -3.0340903e-05 -0.00014190967 -1990.247 0 1899900 -1990.247 -1990.247 -6.5101867e-06 -2.4463955e-06 -1.2194444e-05 -4.8897203e-06 -1990.247 0 1900000 -1990.247 -1990.247 5.7884114e-09 -6.7617162e-08 7.3193726e-09 7.7663024e-08 -1990.247 0 1900002 -1990.247 -1990.247 -2.888364e-08 1.6096956e-08 -8.5175768e-08 -1.7572109e-08 -1990.247 0 Loop time of 2.95911 on 1 procs for 866 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.22435087 -1990.24703465 -1990.24703465 Force two-norm initial, final = 8.3777 8.24052e-11 Force max component initial, final = 7.98071 6.15162e-11 Final line search alpha, max atom move = 1 6.15162e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1492 | 2.1492 | 2.1492 | 0.0 | 72.63 Neigh | 0.41282 | 0.41282 | 0.41282 | 0.0 | 13.95 Comm | 0.10889 | 0.10889 | 0.10889 | 0.0 | 3.68 Output | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.02 Modify | 0.0016999 | 0.0016999 | 0.0016999 | 0.0 | 0.06 Other | | 0.286 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 172 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1900002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900002 -1990.828 -1990.828 -4430.9546 1097.0871 -53.279767 -14336.671 -1990.828 0 1900100 -1990.8664 -1990.8664 -151.1853 110.0111 -528.10279 -35.464214 -1990.8664 0 1900200 -1990.8666 -1990.8666 14.722775 -58.045278 9.5740526 92.639551 -1990.8666 0 1900300 -1990.8666 -1990.8666 -1.8008291 -0.75357474 -0.93019289 -3.7187196 -1990.8666 0 1900400 -1990.8666 -1990.8666 -0.27196415 -0.17889852 -0.36382929 -0.27316462 -1990.8666 0 1900500 -1990.8666 -1990.8666 -0.036899863 -0.17959755 0.021150593 0.047747367 -1990.8666 0 1900586 -1990.8666 -1990.8666 -0.034345371 -0.0063004039 -0.043000798 -0.05373491 -1990.8666 0 Loop time of 1.52232 on 1 procs for 584 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 = -1990.82795694 -1990.86656312 -1990.86656312 Force two-norm initial, final = 10.861 5.01826e-05 Force max component initial, final = 10.354 3.88076e-05 Final line search alpha, max atom move = 1 3.88076e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0383 | 1.0383 | 1.0383 | 0.0 | 68.21 Neigh | 0.26068 | 0.26068 | 0.26068 | 0.0 | 17.12 Comm | 0.079064 | 0.079064 | 0.079064 | 0.0 | 5.19 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.07 Other | | 0.143 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62501 ave 62501 max 62501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62501 Ave neighs/atom = 538.802 Neighbor list builds = 136 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1900586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900586 -1991.587 -1991.587 -5510.5543 1111.3542 -95.773856 -17547.243 -1991.587 0 1900600 -1991.6345 -1991.6345 2472.9104 5812.8305 2066.6279 -460.72716 -1991.6345 0 1900700 -1991.6458 -1991.6458 -425.87798 -476.24828 89.72487 -891.11052 -1991.6458 0 1900800 -1991.646 -1991.646 19.949915 -1.916417 40.314032 21.452129 -1991.646 0 1900900 -1991.646 -1991.646 -2.8298781 -8.9121213 -4.8314265 5.2539135 -1991.646 0 1901000 -1991.646 -1991.646 2.4171761 2.1079718 1.5547734 3.5887831 -1991.646 0 1901100 -1991.646 -1991.646 0.006710755 -0.12443026 0.2530243 -0.10846177 -1991.646 0 1901200 -1991.646 -1991.646 0.058099679 0.27403076 0.17292071 -0.27265244 -1991.646 0 1901300 -1991.646 -1991.646 0.0065909275 0.0067235854 0.0047518594 0.0082973378 -1991.646 0 1901331 -1991.646 -1991.646 0.00010470997 -0.0001153062 -0.00018212971 0.00061156582 -1991.646 0 Loop time of 1.96903 on 1 procs for 745 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 = -1991.58702979 -1991.64602954 -1991.64602954 Force two-norm initial, final = 13.2848 5.52336e-06 Force max component initial, final = 12.6689 1.26461e-06 Final line search alpha, max atom move = 1 1.26461e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3983 | 1.3983 | 1.3983 | 0.0 | 71.01 Neigh | 0.25466 | 0.25466 | 0.25466 | 0.0 | 12.93 Comm | 0.12917 | 0.12917 | 0.12917 | 0.0 | 6.56 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.02 Modify | 0.0014992 | 0.0014992 | 0.0014992 | 0.0 | 0.08 Other | | 0.185 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 224 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1901331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901331 -1992.5106 -1992.5106 -6485.0593 1163.8292 6.981208 -20625.988 -1992.5106 0 1901400 -1992.5925 -1992.5925 -413.18971 -352.77238 -518.18382 -368.61293 -1992.5925 0 1901500 -1992.5942 -1992.5942 4.8232151 52.321138 21.512041 -59.363534 -1992.5942 0 1901600 -1992.5942 -1992.5942 -0.61786986 -10.333896 -13.073607 21.553893 -1992.5942 0 1901700 -1992.5942 -1992.5942 -0.27835626 -0.18064395 0.027701921 -0.68212674 -1992.5942 0 1901800 -1992.5942 -1992.5942 -0.21556521 -0.49214054 -0.088377328 -0.066177754 -1992.5942 0 1901900 -1992.5942 -1992.5942 -0.2646685 -0.30161297 -0.46155651 -0.030836032 -1992.5942 0 1902000 -1992.5942 -1992.5942 -0.09957696 -0.054772774 -0.047006905 -0.1969512 -1992.5942 0 1902100 -1992.5942 -1992.5942 0.27342935 0.34789377 0.0083220984 0.46407217 -1992.5942 0 1902200 -1992.5942 -1992.5942 0.0031675565 0.0028679055 0.0038691463 0.0027656179 -1992.5942 0 1902300 -1992.5942 -1992.5942 -5.6554219e-08 -1.251952e-06 -3.5858831e-07 1.4408776e-06 -1992.5942 0 1902333 -1992.5942 -1992.5942 8.5092459e-06 8.439474e-06 1.3343999e-05 3.7442648e-06 -1992.5942 0 Loop time of 3.17452 on 1 procs for 1002 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 = -1992.51058283 -1992.59419775 -1992.59419775 Force two-norm initial, final = 15.6179 1.19891e-08 Force max component initial, final = 14.8861 9.62675e-09 Final line search alpha, max atom move = 1 9.62675e-09 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3494 | 2.3494 | 2.3494 | 0.0 | 74.01 Neigh | 0.34053 | 0.34053 | 0.34053 | 0.0 | 10.73 Comm | 0.20412 | 0.20412 | 0.20412 | 0.0 | 6.43 Output | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.02 Modify | 0.0018556 | 0.0018556 | 0.0018556 | 0.0 | 0.06 Other | | 0.2781 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62549 ave 62549 max 62549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62549 Ave neighs/atom = 539.216 Neighbor list builds = 178 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 : 1902333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902333 -1993.6068 -1993.6068 -7544.3702 970.83659 17.440603 -23621.388 -1993.6068 0 1902400 -1993.7168 -1993.7168 -168.34321 -495.13966 448.31681 -458.20679 -1993.7168 0 1902500 -1993.7189 -1993.7189 70.134143 -15.549087 169.84291 56.108606 -1993.7189 0 1902600 -1993.7189 -1993.7189 -22.682826 -13.806532 -35.864205 -18.377741 -1993.7189 0 1902700 -1993.7189 -1993.7189 2.9478763 2.3629215 2.1733659 4.3073414 -1993.7189 0 1902800 -1993.7189 -1993.7189 -2.6217703 -2.7641135 -5.248074 0.14687668 -1993.7189 0 1902900 -1993.7189 -1993.7189 -0.90454565 0.47493274 -0.79692477 -2.3916449 -1993.7189 0 1903000 -1993.7189 -1993.7189 0.40044491 1.7506054 -4.0712366 3.5219659 -1993.7189 0 1903100 -1993.7189 -1993.7189 -0.13597184 -0.65833877 -0.32293379 0.57335705 -1993.7189 0 1903145 -1993.7189 -1993.7189 0.086138639 -0.37167519 0.40685699 0.22323412 -1993.7189 0 Loop time of 2.51344 on 1 procs for 812 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 = -1993.60677082 -1993.71891667 -1993.71891667 Force two-norm initial, final = 17.8833 0.000487744 Force max component initial, final = 17.0403 0.000293373 Final line search alpha, max atom move = 1 0.000293373 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7453 | 1.7453 | 1.7453 | 0.0 | 69.44 Neigh | 0.34541 | 0.34541 | 0.34541 | 0.0 | 13.74 Comm | 0.16349 | 0.16349 | 0.16349 | 0.0 | 6.50 Output | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.02 Modify | 0.0016344 | 0.0016344 | 0.0016344 | 0.0 | 0.07 Other | | 0.2571 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62581 ave 62581 max 62581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62581 Ave neighs/atom = 539.491 Neighbor list builds = 234 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903145 -1994.8789 -1994.8789 -8676.8459 508.54498 92.749269 -26631.832 -1994.8789 0 1903200 -1995.0183 -1995.0183 -477.48983 504.39278 -71.746854 -1865.1154 -1995.0183 0 1903300 -1995.0228 -1995.0228 226.38223 398.6921 577.85013 -297.39554 -1995.0228 0 1903400 -1995.023 -1995.023 0.61607106 4.8650722 8.5688065 -11.585666 -1995.023 0 1903500 -1995.023 -1995.023 -0.35156302 -0.56713853 0.15277995 -0.64033049 -1995.023 0 1903600 -1995.023 -1995.023 0.40352144 0.54596289 0.11385233 0.5507491 -1995.023 0 1903700 -1995.023 -1995.023 -0.81806639 -1.1879505 -0.39913785 -0.86711083 -1995.023 0 1903800 -1995.023 -1995.023 -0.23066165 -0.09092181 -0.46625226 -0.13481089 -1995.023 0 1903900 -1995.023 -1995.023 -0.0038597658 0.1444697 -0.1005658 -0.055483196 -1995.023 0 1904000 -1995.023 -1995.023 0.0036073782 0.0020718812 0.0050509111 0.0036993421 -1995.023 0 1904061 -1995.023 -1995.023 0.0017405679 0.00090172456 0.0024463905 0.0018735887 -1995.023 0 Loop time of 2.79963 on 1 procs for 916 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 = -1994.87888951 -1995.02297742 -1995.02297742 Force two-norm initial, final = 20.1472 2.48717e-06 Force max component initial, final = 19.2024 1.76303e-06 Final line search alpha, max atom move = 1 1.76303e-06 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9674 | 1.9674 | 1.9674 | 0.0 | 70.27 Neigh | 0.38822 | 0.38822 | 0.38822 | 0.0 | 13.87 Comm | 0.13655 | 0.13655 | 0.13655 | 0.0 | 4.88 Output | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.02 Modify | 0.0019379 | 0.0019379 | 0.0019379 | 0.0 | 0.07 Other | | 0.305 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 158 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1904061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904061 -1996.3227 -1996.3227 -9535.2206 -102.0861 258.53407 -28762.11 -1996.3227 0 1904100 -1996.4836 -1996.4836 2248.1449 5110.4113 -268.70446 1902.728 -1996.4836 0 1904200 -1996.4967 -1996.4967 178.69074 221.58001 41.852705 272.63951 -1996.4967 0 1904300 -1996.4969 -1996.4969 42.90629 61.82923 59.117544 7.7720968 -1996.4969 0 1904400 -1996.4969 -1996.4969 -2.1081577 26.656346 -21.026609 -11.954211 -1996.4969 0 1904500 -1996.4969 -1996.4969 -1.9151878 -2.5665256 -2.5939397 -0.58509805 -1996.4969 0 1904600 -1996.4969 -1996.4969 -0.027996976 -0.051660036 -1.7403115 1.7079806 -1996.4969 0 1904700 -1996.4969 -1996.4969 0.65075213 1.1466194 -0.25619071 1.0618277 -1996.4969 0 1904800 -1996.4969 -1996.4969 0.26463813 -0.078686467 0.79995349 0.07264736 -1996.4969 0 1904900 -1996.4969 -1996.4969 0.014953552 0.11577191 0.12247339 -0.19338464 -1996.4969 0 1904987 -1996.4969 -1996.4969 -0.19895241 -0.092507333 -0.32566754 -0.17868237 -1996.4969 0 Loop time of 3.20405 on 1 procs for 926 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 = -1996.32271598 -1996.4969023 -1996.4969023 Force two-norm initial, final = 21.7878 0.000290619 Force max component initial, final = 20.7266 0.000234555 Final line search alpha, max atom move = 1 0.000234555 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2427 | 2.2427 | 2.2427 | 0.0 | 69.99 Neigh | 0.4226 | 0.4226 | 0.4226 | 0.0 | 13.19 Comm | 0.15681 | 0.15681 | 0.15681 | 0.0 | 4.89 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.01 Modify | 0.0022125 | 0.0022125 | 0.0022125 | 0.0 | 0.07 Other | | 0.3793 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 212 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1904987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904987 -1997.9095 -1997.9095 -10217.781 -962.8053 607.29826 -30297.836 -1997.9095 0 1905000 -1998.0677 -1998.0677 -1205.0207 -2203.9173 1408.7689 -2819.9137 -1998.0677 0 1905100 -1998.1073 -1998.1073 -595.55422 -1164.7341 -164.00617 -457.92239 -1998.1073 0 1905200 -1998.1075 -1998.1075 -116.75975 -51.723642 -118.98893 -179.56666 -1998.1075 0 1905300 -1998.1075 -1998.1075 -4.0118588 -8.3743789 5.594039 -9.2552365 -1998.1075 0 1905400 -1998.1075 -1998.1075 8.2961267 3.4029739 8.9497671 12.535639 -1998.1075 0 1905500 -1998.1075 -1998.1075 0.31642659 0.41802013 0.46255495 0.068704686 -1998.1075 0 1905600 -1998.1075 -1998.1075 0.42324982 0.55327777 0.8700045 -0.15353281 -1998.1075 0 1905700 -1998.1075 -1998.1075 0.29448375 -0.073576489 -0.3923274 1.3493551 -1998.1075 0 1905800 -1998.1075 -1998.1075 0.0025680494 0.00052545233 0.0090121318 -0.0018334358 -1998.1075 0 1905867 -1998.1075 -1998.1075 0.00067066725 0.00085355534 0.00047783172 0.00068061468 -1998.1075 0 Loop time of 2.7181 on 1 procs for 880 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 = -1997.90947179 -1998.10754674 -1998.10754674 Force two-norm initial, final = 22.9871 1.14021e-06 Force max component initial, final = 21.82 6.14255e-07 Final line search alpha, max atom move = 1 6.14255e-07 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9152 | 1.9152 | 1.9152 | 0.0 | 70.46 Neigh | 0.36974 | 0.36974 | 0.36974 | 0.0 | 13.60 Comm | 0.13629 | 0.13629 | 0.13629 | 0.0 | 5.01 Output | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.02 Modify | 0.0018063 | 0.0018063 | 0.0018063 | 0.0 | 0.07 Other | | 0.2945 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 246 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1905867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905867 -1999.5796 -1999.5796 -10567.756 -2087.3575 1110.0347 -30725.944 -1999.5796 0 1905900 -1999.7701 -1999.7701 -2649.0871 -3107.2433 -4387.2233 -452.79481 -1999.7701 0 1906000 -1999.7853 -1999.7853 -478.27649 -469.96631 -759.95444 -204.90874 -1999.7853 0 1906100 -1999.786 -1999.786 14.498295 33.494749 4.4527582 5.5473772 -1999.786 0 1906200 -1999.786 -1999.786 1.9629341 7.8393848 2.8663579 -4.8169404 -1999.786 0 1906300 -1999.786 -1999.786 37.05113 19.995094 23.829725 67.32857 -1999.786 0 1906400 -1999.786 -1999.786 0.0091671996 -0.24823423 1.3365916 -1.0608558 -1999.786 0 1906500 -1999.786 -1999.786 -0.39263228 -0.49170072 0.63619048 -1.3223866 -1999.786 0 1906600 -1999.786 -1999.786 -0.034228699 0.17625955 -0.013727467 -0.26521818 -1999.786 0 1906700 -1999.786 -1999.786 -0.036488864 -0.056434978 -0.033423713 -0.019607901 -1999.786 0 1906800 -1999.786 -1999.786 0.014077444 -0.051557827 0.018809739 0.074980421 -1999.786 0 1906900 -1999.786 -1999.786 0.075662891 0.052660687 0.097144593 0.077183393 -1999.786 0 1907000 -1999.786 -1999.786 1.0849046e-06 7.248681e-05 -6.0246223e-05 -8.9858732e-06 -1999.786 0 1907009 -1999.786 -1999.786 -1.0922243e-06 -0.00012305402 -9.8971584e-05 0.00021874893 -1999.786 0 Loop time of 3.01195 on 1 procs for 1142 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 = -1999.57961168 -1999.78599812 -1999.78599812 Force two-norm initial, final = 23.3718 1.9545e-07 Force max component initial, final = 22.1143 1.57453e-07 Final line search alpha, max atom move = 1 1.57453e-07 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2407 | 2.2407 | 2.2407 | 0.0 | 74.39 Neigh | 0.27866 | 0.27866 | 0.27866 | 0.0 | 9.25 Comm | 0.13043 | 0.13043 | 0.13043 | 0.0 | 4.33 Output | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.02 Modify | 0.0021803 | 0.0021803 | 0.0021803 | 0.0 | 0.07 Other | | 0.3593 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 540.569 Neighbor list builds = 186 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1907009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907009 -2001.221 -2001.221 -10087.322 -3517.7348 2045.0254 -28789.256 -2001.221 0 1907100 -2001.4048 -2001.4048 645.76756 -879.39938 2453.5719 363.13013 -2001.4048 0 1907200 -2001.4071 -2001.4071 -101.75839 -82.211457 -157.2581 -65.805606 -2001.4071 0 1907300 -2001.4071 -2001.4071 20.703675 23.390451 14.569322 24.151251 -2001.4071 0 1907400 -2001.4071 -2001.4071 34.511827 54.338792 5.6712234 43.525467 -2001.4071 0 1907500 -2001.4071 -2001.4071 0.43192642 0.33429583 0.58227048 0.37921294 -2001.4071 0 1907600 -2001.4071 -2001.4071 -0.5076408 -0.50482139 -0.45730683 -0.56079418 -2001.4071 0 1907616 -2001.4071 -2001.4071 -0.58301729 -0.77601518 -0.57023842 -0.40279828 -2001.4071 0 Loop time of 1.97489 on 1 procs for 607 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 = -2001.2210011 -2001.40713757 -2001.40713757 Force two-norm initial, final = 22.0768 0.000774092 Force max component initial, final = 20.7075 0.0005578 Final line search alpha, max atom move = 1 0.0005578 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1949 | 1.1949 | 1.1949 | 0.0 | 60.50 Neigh | 0.49735 | 0.49735 | 0.49735 | 0.0 | 25.18 Comm | 0.094424 | 0.094424 | 0.094424 | 0.0 | 4.78 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Modify | 0.0012214 | 0.0012214 | 0.0012214 | 0.0 | 0.06 Other | | 0.1867 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 240 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1907616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907616 -2002.6624 -2002.6624 -8730.7646 -5145.339 3342.4599 -24389.415 -2002.6624 0 1907700 -2002.7932 -2002.7932 133.20611 579.96266 895.53735 -1075.8817 -2002.7932 0 1907800 -2002.7962 -2002.7962 52.245282 71.503249 79.604359 5.6282381 -2002.7962 0 1907900 -2002.7964 -2002.7964 -18.635821 196.66611 -207.30723 -45.266344 -2002.7964 0 1908000 -2002.7964 -2002.7964 -3.5156924 -4.4664294 0.30265331 -6.383301 -2002.7964 0 1908100 -2002.7964 -2002.7964 0.22759188 0.42255341 -0.041306573 0.3015288 -2002.7964 0 1908171 -2002.7964 -2002.7964 -0.35871821 -0.40025388 -0.034508899 -0.64139185 -2002.7964 0 Loop time of 1.89577 on 1 procs for 555 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 = -2002.66235305 -2002.79638586 -2002.79638586 Force two-norm initial, final = 19.0781 0.000665722 Force max component initial, final = 17.5327 0.000461129 Final line search alpha, max atom move = 1 0.000461129 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3329 | 1.3329 | 1.3329 | 0.0 | 70.31 Neigh | 0.28832 | 0.28832 | 0.28832 | 0.0 | 15.21 Comm | 0.075305 | 0.075305 | 0.075305 | 0.0 | 3.97 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.06 Other | | 0.1979 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 208 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1908171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908171 -2003.6985 -2003.6985 -6526.4199 -6899.0488 4749.0454 -17429.256 -2003.6985 0 1908200 -2003.7587 -2003.7587 -343.85786 1176.4443 -498.9025 -1709.1154 -2003.7587 0 1908300 -2003.7644 -2003.7644 62.627959 69.791997 5.1244692 112.96741 -2003.7644 0 1908400 -2003.7645 -2003.7645 3.1990898 3.4082112 -0.14962656 6.3386846 -2003.7645 0 1908500 -2003.7645 -2003.7645 -11.299844 -77.907939 -6.9845798 50.992987 -2003.7645 0 1908600 -2003.7645 -2003.7645 -0.0068188554 0.22698103 -0.011191907 -0.23624569 -2003.7645 0 1908700 -2003.7645 -2003.7645 -0.00024131158 0.0013499775 -0.00054805716 -0.0015258551 -2003.7645 0 1908706 -2003.7645 -2003.7645 -0.00026956054 -0.0003006836 -9.5817037e-05 -0.00041218097 -2003.7645 0 Loop time of 1.72799 on 1 procs for 535 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 = -2003.69847988 -2003.76452513 -2003.76452513 Force two-norm initial, final = 14.5532 4.91035e-07 Force max component initial, final = 12.5235 2.96191e-07 Final line search alpha, max atom move = 1 2.96191e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1877 | 1.1877 | 1.1877 | 0.0 | 68.73 Neigh | 0.26519 | 0.26519 | 0.26519 | 0.0 | 15.35 Comm | 0.10554 | 0.10554 | 0.10554 | 0.0 | 6.11 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.02 Modify | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.07 Other | | 0.1679 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 180 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1908706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908706 -2004.1805 -2004.1805 -2875.3478 -7450.434 6473.1044 -7648.7138 -2004.1805 0 1908800 -2004.194 -2004.194 -69.410067 -96.302232 -245.58097 133.65301 -2004.194 0 1908900 -2004.1942 -2004.1942 1.1916108 -2.8319883 0.96192848 5.4448923 -2004.1942 0 1909000 -2004.1942 -2004.1942 0.46970638 1.5381245 1.4561803 -1.5851857 -2004.1942 0 1909100 -2004.1942 -2004.1942 0.0031532471 0.014264299 0.018351831 -0.023156388 -2004.1942 0 1909200 -2004.1942 -2004.1942 -0.00084198402 -0.0012208933 -0.00044307317 -0.00086198557 -2004.1942 0 1909208 -2004.1942 -2004.1942 -0.00038767394 -0.0028329576 0.00012457613 0.0015453596 -2004.1942 0 Loop time of 1.46314 on 1 procs for 502 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 = -2004.18047472 -2004.19420386 -2004.19420386 Force two-norm initial, final = 9.18007 2.41791e-06 Force max component initial, final = 5.49409 2.03508e-06 Final line search alpha, max atom move = 1 2.03508e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0452 | 1.0452 | 1.0452 | 0.0 | 71.43 Neigh | 0.19986 | 0.19986 | 0.19986 | 0.0 | 13.66 Comm | 0.077762 | 0.077762 | 0.077762 | 0.0 | 5.31 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.02 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.07 Other | | 0.1391 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 128 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 : 1909208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909208 -2004.1033 -2004.1033 606.67316 -7520.2381 7627.6173 1712.6403 -2004.1033 0 1909300 -2004.1053 -2004.1053 0.7176465 17.757299 -11.341391 -4.2629687 -2004.1053 0 1909400 -2004.1053 -2004.1053 -1.2745648 6.0044299 -11.6257 1.797576 -2004.1053 0 1909500 -2004.1053 -2004.1053 -0.65103352 -0.49400691 -1.7143898 0.25529616 -2004.1053 0 1909600 -2004.1053 -2004.1053 0.010596853 -0.000694179 0.0064047613 0.026079976 -2004.1053 0 1909700 -2004.1053 -2004.1053 0.00014303804 9.0661986e-06 0.00030623115 0.00011381678 -2004.1053 0 1909800 -2004.1053 -2004.1053 9.0050247e-08 -3.0898236e-07 7.2832538e-07 -1.4919228e-07 -2004.1053 0 1909858 -2004.1053 -2004.1053 -1.1261534e-08 -7.0070927e-08 8.6729624e-08 -5.0443298e-08 -2004.1053 0 Loop time of 2.09233 on 1 procs for 650 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 = -2004.10325746 -2004.10527633 -2004.10527633 Force two-norm initial, final = 7.80315 9.02621e-11 Force max component initial, final = 5.47821 6.22756e-11 Final line search alpha, max atom move = 1 6.22756e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5596 | 1.5596 | 1.5596 | 0.0 | 74.54 Neigh | 0.24481 | 0.24481 | 0.24481 | 0.0 | 11.70 Comm | 0.081905 | 0.081905 | 0.081905 | 0.0 | 3.91 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.02 Modify | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 0.06 Other | | 0.2045 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1909858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909858 -2004.3688 -2004.3688 -1797.0832 -321.33059 -231.03113 -4838.8878 -2004.3688 0 1909900 -2004.3736 -2004.3736 20.114864 337.12189 -303.87011 27.092816 -2004.3736 0 1910000 -2004.3738 -2004.3738 20.358362 21.329232 16.911195 22.834659 -2004.3738 0 1910100 -2004.3738 -2004.3738 19.697731 8.4187411 38.705371 11.96908 -2004.3738 0 1910200 -2004.3738 -2004.3738 2.0528524 0.9757629 3.3443176 1.8384766 -2004.3738 0 1910300 -2004.3738 -2004.3738 1.2834531 2.2642251 1.6707149 -0.084580695 -2004.3738 0 1910400 -2004.3738 -2004.3738 0.11071812 -0.33733774 0.71665435 -0.047162257 -2004.3738 0 1910493 -2004.3738 -2004.3738 -0.2142448 -0.095695762 0.1860452 -0.73308385 -2004.3738 0 Loop time of 2.1819 on 1 procs for 635 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 = -2004.36882098 -2004.37383033 -2004.37383033 Force two-norm initial, final = 3.70169 0.000622706 Force max component initial, final = 3.47541 0.000526535 Final line search alpha, max atom move = 1 0.000526535 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6508 | 1.6508 | 1.6508 | 0.0 | 75.66 Neigh | 0.18865 | 0.18865 | 0.18865 | 0.0 | 8.65 Comm | 0.10488 | 0.10488 | 0.10488 | 0.0 | 4.81 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.016057 | 0.016057 | 0.016057 | 0.0 | 0.74 Other | | 0.2212 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 130 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 : 1910493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910493 -2003.9418 -2003.9418 2956.5797 -7252.9664 8282.1865 7840.519 -2003.9418 0 1910500 -2003.9517 -2003.9517 -1016.4914 -1472.5866 -608.68856 -968.19901 -2003.9517 0 1910600 -2003.9554 -2003.9554 28.505934 27.975562 45.943327 11.598912 -2003.9554 0 1910700 -2003.9555 -2003.9555 -6.1284772 -6.3886679 -6.6744227 -5.3223411 -2003.9555 0 1910800 -2003.9555 -2003.9555 3.0998584 -3.5752296 18.07868 -5.2038751 -2003.9555 0 1910900 -2003.9555 -2003.9555 -4.4146048 -11.172935 1.2947374 -3.3656165 -2003.9555 0 1911000 -2003.9555 -2003.9555 -0.012700513 -0.031666195 -0.070333516 0.063898171 -2003.9555 0 1911100 -2003.9555 -2003.9555 -0.020303582 -0.044180852 -0.027087688 0.010357796 -2003.9555 0 1911200 -2003.9555 -2003.9555 -0.0070776357 -0.034898628 0.014272417 -0.00060669594 -2003.9555 0 1911300 -2003.9555 -2003.9555 -0.0024107489 -0.0014052459 -0.0031343416 -0.0026926593 -2003.9555 0 1911400 -2003.9555 -2003.9555 -9.1339116e-05 -5.6087109e-05 -0.00016041831 -5.7511935e-05 -2003.9555 0 1911500 -2003.9555 -2003.9555 -6.1401704e-06 1.0358939e-05 -1.8777979e-05 -1.0001472e-05 -2003.9555 0 1911600 -2003.9555 -2003.9555 4.755055e-07 2.1250004e-08 8.9134367e-07 5.1392283e-07 -2003.9555 0 1911620 -2003.9555 -2003.9555 -3.2713252e-08 -5.8223365e-08 -3.8075625e-09 -3.6108828e-08 -2003.9555 0 Loop time of 3.55491 on 1 procs for 1127 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 = -2003.94180126 -2003.9554841 -2003.9554841 Force two-norm initial, final = 9.91421 6.5702e-11 Force max component initial, final = 5.948 4.18307e-11 Final line search alpha, max atom move = 1 4.18307e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6326 | 2.6326 | 2.6326 | 0.0 | 74.05 Neigh | 0.31184 | 0.31184 | 0.31184 | 0.0 | 8.77 Comm | 0.18356 | 0.18356 | 0.18356 | 0.0 | 5.16 Output | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.02 Modify | 0.0021186 | 0.0021186 | 0.0021186 | 0.0 | 0.06 Other | | 0.4242 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 132 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1911620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911620 -2003.2935 -2003.2935 4792.2362 -5914.3359 8008.3084 12282.736 -2003.2935 0 1911700 -2003.323 -2003.323 -71.310781 -110.76528 -55.686 -47.481062 -2003.323 0 1911800 -2003.3233 -2003.3233 -16.03647 -45.995371 -66.001684 63.887646 -2003.3233 0 1911900 -2003.3233 -2003.3233 -4.1635145 -15.44364 -5.4500664 8.4031624 -2003.3233 0 1912000 -2003.3233 -2003.3233 0.031851987 -0.41437341 1.222121 -0.71219161 -2003.3233 0 1912100 -2003.3233 -2003.3233 0.00093814298 0.0013383263 0.0006509887 0.00082511389 -2003.3233 0 1912200 -2003.3233 -2003.3233 9.1741099e-05 0.00010664536 0.00010011989 6.8458053e-05 -2003.3233 0 1912222 -2003.3233 -2003.3233 1.0331364e-06 3.9784028e-07 1.3614213e-06 1.3401477e-06 -2003.3233 0 Loop time of 1.5735 on 1 procs for 602 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 = -2003.29349585 -2003.3233393 -2003.3233393 Force two-norm initial, final = 11.7724 3.95682e-09 Force max component initial, final = 8.82219 9.77899e-10 Final line search alpha, max atom move = 1 9.77899e-10 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.12 | 1.12 | 1.12 | 0.0 | 71.18 Neigh | 0.22991 | 0.22991 | 0.22991 | 0.0 | 14.61 Comm | 0.11274 | 0.11274 | 0.11274 | 0.0 | 7.16 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.02 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.07 Other | | 0.1095 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62810 ave 62810 max 62810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62810 Ave neighs/atom = 541.466 Neighbor list builds = 157 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1912222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912222 -2002.5999 -2002.5999 5222.9316 -5035.458 7113.4103 13590.842 -2002.5999 0 1912300 -2002.6349 -2002.6349 -1246.3839 -1474.0713 -990.81611 -1274.2644 -2002.6349 0 1912400 -2002.6354 -2002.6354 -44.743976 -106.7936 -41.430484 13.992157 -2002.6354 0 1912500 -2002.6354 -2002.6354 -28.6216 36.740897 -44.106222 -78.499474 -2002.6354 0 1912600 -2002.6354 -2002.6354 4.2166296 2.7461059 5.8300259 4.0737568 -2002.6354 0 1912700 -2002.6354 -2002.6354 1.1581767 1.4654852 0.92093788 1.088107 -2002.6354 0 1912800 -2002.6354 -2002.6354 -0.13542789 -0.093883187 -0.14850453 -0.16389596 -2002.6354 0 1912900 -2002.6354 -2002.6354 -0.0013054355 0.00074862892 -0.0013954674 -0.0032694681 -2002.6354 0 1913000 -2002.6354 -2002.6354 1.9177085e-06 2.0343561e-05 1.1859515e-05 -2.644995e-05 -2002.6354 0 1913100 -2002.6354 -2002.6354 3.3677407e-07 -3.1716702e-07 1.0413427e-06 2.8614652e-07 -2002.6354 0 1913169 -2002.6354 -2002.6354 -2.2294422e-07 -1.8934667e-07 -3.8666576e-07 -9.2820238e-08 -2002.6354 0 Loop time of 3.13924 on 1 procs for 947 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 = -2002.59988076 -2002.63536909 -2002.63536909 Force two-norm initial, final = 12.0878 3.29634e-10 Force max component initial, final = 9.76381 2.7782e-10 Final line search alpha, max atom move = 1 2.7782e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2412 | 2.2412 | 2.2412 | 0.0 | 71.39 Neigh | 0.41589 | 0.41589 | 0.41589 | 0.0 | 13.25 Comm | 0.17645 | 0.17645 | 0.17645 | 0.0 | 5.62 Output | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.02 Modify | 0.017696 | 0.017696 | 0.017696 | 0.0 | 0.56 Other | | 0.2874 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62802 ave 62802 max 62802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62802 Ave neighs/atom = 541.397 Neighbor list builds = 156 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1913169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913169 -2001.9689 -2001.9689 4763.059 -3988.2362 5772.6859 12504.727 -2001.9689 0 1913200 -2001.9966 -2001.9966 318.73102 -1471.2317 821.89774 1605.527 -2001.9966 0 1913300 -2001.9988 -2001.9988 116.38569 235.05426 277.22428 -163.12149 -2001.9988 0 1913400 -2001.9988 -2001.9988 6.8755568 8.7307076 6.1043207 5.7916421 -2001.9988 0 1913500 -2001.9988 -2001.9988 1.7508833 1.4515274 0.56035847 3.240764 -2001.9988 0 1913600 -2001.9988 -2001.9988 -0.58759723 -1.2349251 -0.022035793 -0.5058308 -2001.9988 0 1913700 -2001.9988 -2001.9988 -0.10812133 -0.021714266 -0.25754654 -0.045103175 -2001.9988 0 1913800 -2001.9988 -2001.9988 -0.022537447 -0.048144693 0.0012992351 -0.020766884 -2001.9988 0 1913900 -2001.9988 -2001.9988 -0.00014231396 -0.0022455802 -0.0009403162 0.0027589545 -2001.9988 0 1913982 -2001.9988 -2001.9988 -2.7667221e-07 1.695909e-07 -5.3566088e-08 -9.4604145e-07 -2001.9988 0 Loop time of 2.22306 on 1 procs for 813 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 = -2001.96889809 -2001.99884276 -2001.99884276 Force two-norm initial, final = 10.774 7.81587e-10 Force max component initial, final = 8.98566 6.79778e-10 Final line search alpha, max atom move = 1 6.79778e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6084 | 1.6084 | 1.6084 | 0.0 | 72.35 Neigh | 0.26865 | 0.26865 | 0.26865 | 0.0 | 12.08 Comm | 0.091287 | 0.091287 | 0.091287 | 0.0 | 4.11 Output | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.02 Modify | 0.001709 | 0.001709 | 0.001709 | 0.0 | 0.08 Other | | 0.2526 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62722 ave 62722 max 62722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62722 Ave neighs/atom = 540.707 Neighbor list builds = 157 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1913982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913982 -2001.4562 -2001.4562 3898.2095 -2910.502 4382.0893 10223.041 -2001.4562 0 1914000 -2001.4739 -2001.4739 -1075.5084 392.31167 -1064.8144 -2554.0224 -2001.4739 0 1914100 -2001.4762 -2001.4762 -21.856104 149.49158 -157.8866 -57.173287 -2001.4762 0 1914200 -2001.4763 -2001.4763 -15.504752 -1.9575146 -28.881836 -15.674904 -2001.4763 0 1914300 -2001.4763 -2001.4763 -2.4156713 -2.0203034 -3.2797495 -1.9469611 -2001.4763 0 1914400 -2001.4763 -2001.4763 0.37294382 -0.5931986 0.61933734 1.0926927 -2001.4763 0 1914500 -2001.4763 -2001.4763 0.43696127 0.18148814 0.29927663 0.83011905 -2001.4763 0 1914600 -2001.4763 -2001.4763 0.63682648 0.51592985 0.27817662 1.116373 -2001.4763 0 1914700 -2001.4763 -2001.4763 0.0085692563 -0.1142078 0.13085667 0.0090588994 -2001.4763 0 1914800 -2001.4763 -2001.4763 2.9052044e-05 0.00047750952 -0.00025572821 -0.00013462518 -2001.4763 0 1914900 -2001.4763 -2001.4763 2.0287187e-06 -4.6632977e-05 2.7906356e-05 2.4812777e-05 -2001.4763 0 1915000 -2001.4763 -2001.4763 -1.1362713e-07 6.2718729e-08 -1.1558671e-06 7.5226697e-07 -2001.4763 0 1915076 -2001.4763 -2001.4763 -1.6986254e-07 -8.8179271e-08 -2.6871418e-07 -1.5269418e-07 -2001.4763 0 Loop time of 2.66268 on 1 procs for 1094 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 = -2001.45620332 -2001.47630973 -2001.47630973 Force two-norm initial, final = 8.65393 3.39336e-10 Force max component initial, final = 7.34766 1.93161e-10 Final line search alpha, max atom move = 1 1.93161e-10 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0564 | 2.0564 | 2.0564 | 0.0 | 77.23 Neigh | 0.2448 | 0.2448 | 0.2448 | 0.0 | 9.19 Comm | 0.10933 | 0.10933 | 0.10933 | 0.0 | 4.11 Output | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.02 Modify | 0.0018864 | 0.0018864 | 0.0018864 | 0.0 | 0.07 Other | | 0.2497 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1915076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915076 -2001.0951 -2001.0951 2797.4184 -1942.5331 2990.4998 7344.2885 -2001.0951 0 1915100 -2001.1044 -2001.1044 343.34513 -273.60395 1281.746 21.893293 -2001.1044 0 1915200 -2001.1053 -2001.1053 -15.968677 -14.915165 -16.700823 -16.290044 -2001.1053 0 1915300 -2001.1053 -2001.1053 -11.701858 11.801674 -18.966265 -27.940983 -2001.1053 0 1915400 -2001.1053 -2001.1053 -0.35765458 2.2578254 1.3203722 -4.6511614 -2001.1053 0 1915500 -2001.1053 -2001.1053 -0.015334815 0.0094957686 -0.035440995 -0.020059218 -2001.1053 0 1915513 -2001.1053 -2001.1053 0.15206078 0.12465805 0.16198669 0.16953759 -2001.1053 0 Loop time of 1.10223 on 1 procs for 437 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 = -2001.0950754 -2001.10533211 -2001.10533211 Force two-norm initial, final = 6.14369 0.000191725 Force max component initial, final = 5.27955 0.000121872 Final line search alpha, max atom move = 1 0.000121872 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81617 | 0.81617 | 0.81617 | 0.0 | 74.05 Neigh | 0.13885 | 0.13885 | 0.13885 | 0.0 | 12.60 Comm | 0.066383 | 0.066383 | 0.066383 | 0.0 | 6.02 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.07 Other | | 0.07982 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 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 : 1915513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915513 -2000.9022 -2000.9022 1472.9849 -994.48981 1505.5975 3907.847 -2000.9022 0 1915600 -2000.9051 -2000.9051 -31.934414 -21.383642 -43.125046 -31.294553 -2000.9051 0 1915700 -2000.9052 -2000.9052 1.6290391 1.104866 2.3369807 1.4452707 -2000.9052 0 1915800 -2000.9052 -2000.9052 -0.7824922 0.465482 -2.3226039 -0.49035468 -2000.9052 0 1915900 -2000.9052 -2000.9052 0.23707864 0.074600464 0.36475739 0.27187806 -2000.9052 0 1916000 -2000.9052 -2000.9052 0.0019381226 -3.7368597e-05 0.012836749 -0.0069850122 -2000.9052 0 1916100 -2000.9052 -2000.9052 0.00030596523 0.0003639888 0.00049579219 5.8114686e-05 -2000.9052 0 1916200 -2000.9052 -2000.9052 1.7824645e-06 7.7571374e-06 -2.4177792e-06 8.0351816e-09 -2000.9052 0 1916275 -2000.9052 -2000.9052 4.2910063e-07 4.2917953e-08 7.9153539e-07 4.5284854e-07 -2000.9052 0 Loop time of 1.5384 on 1 procs for 762 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 = -2000.90218019 -2000.90518194 -2000.90518194 Force two-norm initial, final = 3.24591 7.2039e-10 Force max component initial, final = 2.80959 5.69117e-10 Final line search alpha, max atom move = 1 5.69117e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1975 | 1.1975 | 1.1975 | 0.0 | 77.84 Neigh | 0.12194 | 0.12194 | 0.12194 | 0.0 | 7.93 Comm | 0.066524 | 0.066524 | 0.066524 | 0.0 | 4.32 Output | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.03 Modify | 0.0012674 | 0.0012674 | 0.0012674 | 0.0 | 0.08 Other | | 0.1507 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1916275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916275 -2000.8828 -2000.8828 134.68411 -207.1886 164.1484 447.09253 -2000.8828 0 1916300 -2000.8828 -2000.8828 18.117776 14.422679 -118.71376 158.64441 -2000.8828 0 1916400 -2000.8828 -2000.8828 3.2293109 2.1981886 2.0322063 5.4575378 -2000.8828 0 1916451 -2000.8828 -2000.8828 -0.0092253913 -0.17170965 0.018601301 0.12543218 -2000.8828 0 Loop time of 0.341011 on 1 procs for 176 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 = -2000.88276444 -2000.88280949 -2000.88280949 Force two-norm initial, final = 0.392934 0.000300821 Force max component initial, final = 0.321464 0.000123463 Final line search alpha, max atom move = 1 0.000123463 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24314 | 0.24314 | 0.24314 | 0.0 | 71.30 Neigh | 0.050377 | 0.050377 | 0.050377 | 0.0 | 14.77 Comm | 0.015241 | 0.015241 | 0.015241 | 0.0 | 4.47 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.04 Modify | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.09 Other | | 0.0318 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 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 : 1916451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916451 -2001.0369 -2001.0369 -1089.9209 736.52257 -1105.7336 -2900.5517 -2001.0369 0 1916500 -2001.0385 -2001.0385 68.242494 -46.604593 -5.97205 257.30413 -2001.0385 0 1916600 -2001.0386 -2001.0386 -9.3436035 -3.6585258 -11.929559 -12.442726 -2001.0386 0 1916700 -2001.0386 -2001.0386 -1.0965113 -0.21379068 0.53904058 -3.6147839 -2001.0386 0 1916800 -2001.0386 -2001.0386 0.042076142 0.36586861 0.1534624 -0.39310258 -2001.0386 0 1916900 -2001.0386 -2001.0386 0.014011152 0.0068760447 0.015023425 0.020133988 -2001.0386 0 1917000 -2001.0386 -2001.0386 -1.241565e-05 -7.5428592e-05 -3.3525893e-05 7.1707534e-05 -2001.0386 0 1917100 -2001.0386 -2001.0386 -2.9545725e-06 -4.9177001e-07 -2.8633748e-06 -5.5085727e-06 -2001.0386 0 1917200 -2001.0386 -2001.0386 -1.6627271e-07 -4.4859477e-08 -1.7335211e-07 -2.8060654e-07 -2001.0386 0 1917272 -2001.0386 -2001.0386 9.0120704e-08 3.8403171e-08 1.3087716e-07 1.0108178e-07 -2001.0386 0 Loop time of 1.89852 on 1 procs for 821 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 = -2001.036914 -2001.03858535 -2001.03858535 Force two-norm initial, final = 2.40293 1.26343e-10 Force max component initial, final = 2.08554 9.40984e-11 Final line search alpha, max atom move = 1 9.40984e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4185 | 1.4185 | 1.4185 | 0.0 | 74.72 Neigh | 0.14549 | 0.14549 | 0.14549 | 0.0 | 7.66 Comm | 0.08454 | 0.08454 | 0.08454 | 0.0 | 4.45 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.02 Modify | 0.0015092 | 0.0015092 | 0.0015092 | 0.0 | 0.08 Other | | 0.248 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1917272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917272 -2001.3601 -2001.3601 -2376.5679 1563.6995 -2437.9915 -6255.4116 -2001.3601 0 1917300 -2001.367 -2001.367 19.102758 202.96939 -67.593357 -78.067762 -2001.367 0 1917400 -2001.3678 -2001.3678 -105.9401 -57.938616 -95.349293 -164.5324 -2001.3678 0 1917500 -2001.3678 -2001.3678 1.6818966 -2.2993703 4.6387923 2.7062679 -2001.3678 0 1917600 -2001.3678 -2001.3678 2.529434 1.9454194 5.9259738 -0.2830913 -2001.3678 0 1917698 -2001.3678 -2001.3678 0.29312642 -0.41974331 0.82536598 0.4737566 -2001.3678 0 Loop time of 0.964091 on 1 procs for 426 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 = -2001.36012641 -2001.3677793 -2001.3677793 Force two-norm initial, final = 5.18129 0.000759845 Force max component initial, final = 4.4975 0.000593361 Final line search alpha, max atom move = 1 0.000593361 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64759 | 0.64759 | 0.64759 | 0.0 | 67.17 Neigh | 0.16851 | 0.16851 | 0.16851 | 0.0 | 17.48 Comm | 0.05677 | 0.05677 | 0.05677 | 0.0 | 5.89 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.07 Other | | 0.09041 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 140 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1917698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917698 -2001.84 -2001.84 -3301.3046 2565.4549 -3617.7333 -8851.6353 -2001.84 0 1917700 -2001.8412 -2001.8412 -1612.7792 -3024.3307 -1749.5487 -64.458324 -2001.8412 0 1917800 -2001.8562 -2001.8562 -487.64632 -126.30892 53.462342 -1390.0924 -2001.8562 0 1917900 -2001.8563 -2001.8563 -21.930538 5.268089 -34.149046 -36.910656 -2001.8563 0 1918000 -2001.8564 -2001.8564 10.053404 7.473493 12.683823 10.002896 -2001.8564 0 1918100 -2001.8564 -2001.8564 -0.32623133 -0.37746248 -0.097618838 -0.50361266 -2001.8564 0 1918200 -2001.8564 -2001.8564 0.056482164 -0.018821568 0.16475305 0.023515006 -2001.8564 0 1918300 -2001.8564 -2001.8564 0.048054344 0.089416688 -0.0044921214 0.059238465 -2001.8564 0 1918400 -2001.8564 -2001.8564 -0.013179993 -0.00077332993 -0.026827156 -0.011939492 -2001.8564 0 1918500 -2001.8564 -2001.8564 5.1192669e-06 5.1351596e-05 4.5628485e-05 -8.162228e-05 -2001.8564 0 1918600 -2001.8564 -2001.8564 -6.9695229e-08 -1.3664292e-07 4.8987976e-08 -1.2143074e-07 -2001.8564 0 1918614 -2001.8564 -2001.8564 -1.951138e-07 -6.020498e-08 -3.9356708e-07 -1.3156934e-07 -2001.8564 0 Loop time of 1.98731 on 1 procs for 916 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 = -2001.84003312 -2001.85635089 -2001.85635089 Force two-norm initial, final = 7.45265 3.05375e-10 Force max component initial, final = 6.36338 2.82896e-10 Final line search alpha, max atom move = 1 2.82896e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5034 | 1.5034 | 1.5034 | 0.0 | 75.65 Neigh | 0.23966 | 0.23966 | 0.23966 | 0.0 | 12.06 Comm | 0.077535 | 0.077535 | 0.077535 | 0.0 | 3.90 Output | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.02 Modify | 0.0014577 | 0.0014577 | 0.0014577 | 0.0 | 0.07 Other | | 0.1648 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 180 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 : 1918614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918614 -2002.4464 -2002.4464 -4163.977 3377.6688 -4829.5646 -11040.035 -2002.4464 0 1918700 -2002.4719 -2002.4719 -17.46801 57.7375 -40.547252 -69.594278 -2002.4719 0 1918800 -2002.4723 -2002.4723 -0.49443311 6.0616759 -6.7026871 -0.84228809 -2002.4723 0 1918900 -2002.4723 -2002.4723 0.22718662 -2.551423 2.0983077 1.1346751 -2002.4723 0 1919000 -2002.4723 -2002.4723 -0.09542 0.84541505 0.25485258 -1.3865276 -2002.4723 0 1919100 -2002.4723 -2002.4723 -0.47017814 0.37392494 -0.77650112 -1.0079582 -2002.4723 0 1919200 -2002.4723 -2002.4723 -4.3475389e-05 0.00022636792 0.0036589313 -0.0040157254 -2002.4723 0 1919300 -2002.4723 -2002.4723 4.9391471e-05 5.6815903e-05 0.00012591215 -3.4553636e-05 -2002.4723 0 1919400 -2002.4723 -2002.4723 -1.7773195e-07 2.0054955e-07 -5.5936566e-07 -1.7437973e-07 -2002.4723 0 1919413 -2002.4723 -2002.4723 -7.9476735e-07 -6.859211e-07 -7.7555389e-07 -9.2282705e-07 -2002.4723 0 Loop time of 1.60895 on 1 procs for 799 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 = -2002.44643971 -2002.47229497 -2002.47229497 Force two-norm initial, final = 9.41078 9.99364e-10 Force max component initial, final = 7.9353 6.63333e-10 Final line search alpha, max atom move = 1 6.63333e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2219 | 1.2219 | 1.2219 | 0.0 | 75.94 Neigh | 0.15374 | 0.15374 | 0.15374 | 0.0 | 9.56 Comm | 0.068153 | 0.068153 | 0.068153 | 0.0 | 4.24 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.02 Modify | 0.001554 | 0.001554 | 0.001554 | 0.0 | 0.10 Other | | 0.1632 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 136 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1919413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919413 -2003.1277 -2003.1277 -4683.7644 4317.2402 -5977.8262 -12390.707 -2003.1277 0 1919500 -2003.1601 -2003.1601 -66.380937 -45.656631 646.16002 -799.6462 -2003.1601 0 1919600 -2003.1603 -2003.1603 -44.881103 -7.660648 -96.62711 -30.355552 -2003.1603 0 1919700 -2003.1603 -2003.1603 -8.3425329 -10.197949 -7.4246708 -7.4049785 -2003.1603 0 1919800 -2003.1603 -2003.1603 -4.9872134 -6.3320522 -12.886718 4.2571306 -2003.1603 0 1919900 -2003.1603 -2003.1603 -2.5903568 -3.1727977 -2.6330738 -1.965199 -2003.1603 0 1920000 -2003.1603 -2003.1603 -0.10133755 -0.050658548 0.1377069 -0.39106101 -2003.1603 0 1920100 -2003.1603 -2003.1603 0.031259928 0.10576029 0.07479155 -0.086772054 -2003.1603 0 1920200 -2003.1603 -2003.1603 -0.0002658022 0.0041548488 -0.0022587166 -0.0026935388 -2003.1603 0 1920300 -2003.1603 -2003.1603 -1.0262734e-06 6.5592599e-06 7.5217164e-06 -1.7159796e-05 -2003.1603 0 1920400 -2003.1603 -2003.1603 -9.2153856e-07 -1.3697202e-06 3.9918829e-07 -1.7940837e-06 -2003.1603 0 1920449 -2003.1603 -2003.1603 1.3756742e-07 -2.8484718e-07 2.551992e-07 4.4235024e-07 -2003.1603 0 Loop time of 3.40819 on 1 procs for 1036 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.12768236 -2003.16032328 -2003.16032328 Force two-norm initial, final = 10.808 4.5753e-10 Force max component initial, final = 8.90431 3.17902e-10 Final line search alpha, max atom move = 1 3.17902e-10 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5565 | 2.5565 | 2.5565 | 0.0 | 75.01 Neigh | 0.35489 | 0.35489 | 0.35489 | 0.0 | 10.41 Comm | 0.16281 | 0.16281 | 0.16281 | 0.0 | 4.78 Output | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.01 Modify | 0.0020106 | 0.0020106 | 0.0020106 | 0.0 | 0.06 Other | | 0.3315 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 149 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 : 1920449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920449 -2003.7964 -2003.7964 -4438.3695 5380.6081 -6984.7545 -11710.962 -2003.7964 0 1920500 -2003.8254 -2003.8254 -721.08156 -113.14543 -618.09597 -1432.0033 -2003.8254 0 1920600 -2003.8267 -2003.8267 -88.840319 -11.595592 -171.45124 -83.474125 -2003.8267 0 1920700 -2003.8267 -2003.8267 19.601494 38.763989 23.563503 -3.5230108 -2003.8267 0 1920800 -2003.8267 -2003.8267 -0.41693875 -0.34906454 -0.45054267 -0.45120903 -2003.8267 0 1920900 -2003.8267 -2003.8267 2.0615826 4.7539112 -0.40181934 1.832656 -2003.8267 0 1920966 -2003.8267 -2003.8267 -0.19106776 -0.28277724 -0.77712051 0.48669447 -2003.8267 0 Loop time of 2.09205 on 1 procs for 517 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 = -2003.79635644 -2003.82670475 -2003.82670475 Force two-norm initial, final = 10.9434 0.000716105 Force max component initial, final = 8.41388 0.000558296 Final line search alpha, max atom move = 1 0.000558296 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2202 | 1.2202 | 1.2202 | 0.0 | 58.32 Neigh | 0.46095 | 0.46095 | 0.46095 | 0.0 | 22.03 Comm | 0.12301 | 0.12301 | 0.12301 | 0.0 | 5.88 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0012426 | 0.0012426 | 0.0012426 | 0.0 | 0.06 Other | | 0.2864 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 183 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1920966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920966 -2004.3098 -2004.3098 -3345.4666 6479.7378 -7685.7432 -8830.3945 -2004.3098 0 1921000 -2004.3265 -2004.3265 -189.71291 265.75594 -903.71086 68.816186 -2004.3265 0 1921100 -2004.3278 -2004.3278 -50.883891 48.186648 -35.040115 -165.7982 -2004.3278 0 1921200 -2004.3278 -2004.3278 2.6658762 1.4453392 3.3775171 3.1747723 -2004.3278 0 1921300 -2004.3278 -2004.3278 0.79786176 -0.37907339 4.8871735 -2.1145149 -2004.3278 0 1921400 -2004.3278 -2004.3278 -0.059072859 -0.62733246 1.0288164 -0.57870254 -2004.3278 0 1921500 -2004.3278 -2004.3278 -0.061118615 -0.14727641 -0.14081938 0.10473995 -2004.3278 0 1921590 -2004.3278 -2004.3278 0.025415816 0.091519667 0.007540402 -0.022812621 -2004.3278 0 Loop time of 1.63714 on 1 procs for 624 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 = -2004.30981258 -2004.32781018 -2004.32781018 Force two-norm initial, final = 9.8728 7.2867e-05 Force max component initial, final = 6.34296 6.57125e-05 Final line search alpha, max atom move = 1 6.57125e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1449 | 1.1449 | 1.1449 | 0.0 | 69.93 Neigh | 0.26786 | 0.26786 | 0.26786 | 0.0 | 16.36 Comm | 0.07033 | 0.07033 | 0.07033 | 0.0 | 4.30 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.02 Modify | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 0.07 Other | | 0.1526 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62714 ave 62714 max 62714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62714 Ave neighs/atom = 540.638 Neighbor list builds = 148 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921590 -2004.482 -2004.482 -1049.4015 7537.6903 -7870.9899 -2814.9048 -2004.482 0 1921600 -2004.4847 -2004.4847 -414.42314 278.44106 45.817057 -1567.5275 -2004.4847 0 1921700 -2004.4852 -2004.4852 7.3847888 5.9686861 12.840876 3.3448037 -2004.4852 0 1921800 -2004.4852 -2004.4852 1.8491731 6.6556246 -4.9346115 3.8265061 -2004.4852 0 1921900 -2004.4852 -2004.4852 0.030788543 0.46644163 -0.39963474 0.025558745 -2004.4852 0 1922000 -2004.4852 -2004.4852 -0.49174352 -0.19484343 -1.7178659 0.43747881 -2004.4852 0 1922100 -2004.4852 -2004.4852 -0.2569372 -0.56738517 -0.0088536378 -0.1945728 -2004.4852 0 1922200 -2004.4852 -2004.4852 -0.17261741 -0.24012361 -0.094846978 -0.18288165 -2004.4852 0 1922300 -2004.4852 -2004.4852 -0.036912438 0.13205831 -0.22487659 -0.017919034 -2004.4852 0 1922400 -2004.4852 -2004.4852 -1.9980882e-05 -0.00011182473 5.7427044e-05 -5.5449642e-06 -2004.4852 0 1922500 -2004.4852 -2004.4852 -1.3886629e-06 -4.771732e-06 -4.5564884e-06 5.1622316e-06 -2004.4852 0 1922600 -2004.4852 -2004.4852 -2.3458583e-07 -3.6683876e-07 -1.2256001e-07 -2.1435872e-07 -2004.4852 0 1922617 -2004.4852 -2004.4852 -3.9518954e-07 -6.9224126e-07 6.4152057e-09 -4.9974257e-07 -2004.4852 0 Loop time of 2.58233 on 1 procs for 1027 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 = -2004.4819988 -2004.48517758 -2004.48517758 Force two-norm initial, final = 8.11621 6.27622e-10 Force max component initial, final = 5.65294 4.97006e-10 Final line search alpha, max atom move = 1 4.97006e-10 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1208 | 2.1208 | 2.1208 | 0.0 | 82.13 Neigh | 0.10286 | 0.10286 | 0.10286 | 0.0 | 3.98 Comm | 0.087223 | 0.087223 | 0.087223 | 0.0 | 3.38 Output | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.03 Modify | 0.0021381 | 0.0021381 | 0.0021381 | 0.0 | 0.08 Other | | 0.2686 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 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 : 1922617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922617 -2004.1322 -2004.1322 2402.5708 8162.6478 -7386.323 6431.3877 -2004.1322 0 1922700 -2004.1419 -2004.1419 -103.23811 -60.180553 -309.00029 59.466499 -2004.1419 0 1922800 -2004.142 -2004.142 -5.3161168 -5.6264846 -5.5472922 -4.7745737 -2004.142 0 1922900 -2004.142 -2004.142 -0.4049763 -0.39079156 0.54897559 -1.3731129 -2004.142 0 1923000 -2004.142 -2004.142 0.69897872 -3.1390819 2.8607845 2.3752335 -2004.142 0 1923100 -2004.142 -2004.142 0.0042197618 -0.0053763916 -0.004069933 0.02210561 -2004.142 0 1923179 -2004.142 -2004.142 0.00019882207 0.0009803369 0.0012205806 -0.0016044513 -2004.142 0 Loop time of 1.49181 on 1 procs for 562 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 = -2004.13220995 -2004.14197421 -2004.14197421 Force two-norm initial, final = 9.30473 4.42137e-06 Force max component initial, final = 5.86213 1.15222e-06 Final line search alpha, max atom move = 1 1.15222e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0011 | 1.0011 | 1.0011 | 0.0 | 67.11 Neigh | 0.18173 | 0.18173 | 0.18173 | 0.0 | 12.18 Comm | 0.089811 | 0.089811 | 0.089811 | 0.0 | 6.02 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.02 Modify | 0.0012615 | 0.0012615 | 0.0012615 | 0.0 | 0.08 Other | | 0.2176 | | | 14.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 112 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 : 1923179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923179 -2003.1874 -2003.1874 6501.3037 8088.8476 -6207.1885 17622.252 -2003.1874 0 1923200 -2003.2407 -2003.2407 1467.8566 3279.3242 1400.4424 -276.19669 -2003.2407 0 1923300 -2003.2475 -2003.2475 -183.60646 -223.1389 -491.86108 164.18059 -2003.2475 0 1923400 -2003.2476 -2003.2476 -41.188932 -124.98148 5.8329222 -4.4182356 -2003.2476 0 1923500 -2003.2476 -2003.2476 1.6735591 3.4133195 0.63312761 0.97423005 -2003.2476 0 1923600 -2003.2476 -2003.2476 -0.9799175 -1.3917023 -0.1926145 -1.3554357 -2003.2476 0 1923700 -2003.2476 -2003.2476 -0.00094835657 -0.0022276932 0.0053059651 -0.0059233416 -2003.2476 0 1923800 -2003.2476 -2003.2476 -0.00046515678 -0.00075964188 -0.000436223 -0.00019960546 -2003.2476 0 1923900 -2003.2476 -2003.2476 2.9843449e-06 5.6793334e-05 -4.5666144e-05 -2.1741554e-06 -2003.2476 0 1923906 -2003.2476 -2003.2476 1.095636e-05 3.4421043e-05 3.4667543e-06 -5.0187181e-06 -2003.2476 0 Loop time of 2.35064 on 1 procs for 727 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 = -2003.18744277 -2003.24761597 -2003.24761597 Force two-norm initial, final = 15.3059 2.65521e-08 Force max component initial, final = 12.657 2.47261e-08 Final line search alpha, max atom move = 1 2.47261e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7272 | 1.7272 | 1.7272 | 0.0 | 73.48 Neigh | 0.21067 | 0.21067 | 0.21067 | 0.0 | 8.96 Comm | 0.13009 | 0.13009 | 0.13009 | 0.0 | 5.53 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.02 Modify | 0.0015271 | 0.0015271 | 0.0015271 | 0.0 | 0.06 Other | | 0.2807 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 166 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1923906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923906 -2001.7539 -2001.7539 10183.66 7056.3123 -4666.9946 28161.661 -2001.7539 0 1924000 -2001.8953 -2001.8953 380.51478 508.01616 523.1262 110.40198 -2001.8953 0 1924100 -2001.8964 -2001.8964 -19.790851 -27.629412 -21.07784 -10.665302 -2001.8964 0 1924200 -2001.8964 -2001.8964 -13.523607 -40.148328 20.16665 -20.589145 -2001.8964 0 1924300 -2001.8964 -2001.8964 -11.181705 -13.896848 -18.750327 -0.89793948 -2001.8964 0 1924400 -2001.8964 -2001.8964 -0.7803058 0.35999303 0.62953302 -3.3304434 -2001.8964 0 1924500 -2001.8964 -2001.8964 0.4524616 0.47895587 0.25242053 0.62600839 -2001.8964 0 1924600 -2001.8964 -2001.8964 0.33151224 0.35828027 0.81469914 -0.17844267 -2001.8964 0 1924700 -2001.8964 -2001.8964 -0.003124434 -0.0013049352 -0.0049367667 -0.0031315999 -2001.8964 0 1924800 -2001.8964 -2001.8964 -1.2497588e-06 -1.4994549e-05 2.7140837e-05 -1.5895564e-05 -2001.8964 0 1924900 -2001.8964 -2001.8964 9.0502897e-07 1.8449415e-06 2.8487206e-07 5.8527332e-07 -2001.8964 0 1924997 -2001.8964 -2001.8964 3.8835628e-08 1.2333026e-07 8.4635316e-08 -9.1458694e-08 -2001.8964 0 Loop time of 2.72468 on 1 procs for 1091 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 = -2001.7538799 -2001.89638937 -2001.89638937 Force two-norm initial, final = 22.3057 1.5308e-10 Force max component initial, final = 20.2324 8.86429e-11 Final line search alpha, max atom move = 1 8.86429e-11 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0541 | 2.0541 | 2.0541 | 0.0 | 75.39 Neigh | 0.23852 | 0.23852 | 0.23852 | 0.0 | 8.75 Comm | 0.13755 | 0.13755 | 0.13755 | 0.0 | 5.05 Output | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.02 Modify | 0.0024993 | 0.0024993 | 0.0024993 | 0.0 | 0.09 Other | | 0.2914 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 185 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1924997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924997 -2000.0586 -2000.0586 12674.756 5331.6067 -3154.499 35847.159 -2000.0586 0 1925000 -2000.1031 -2000.1031 17805.257 4197.072 6165.8342 43052.864 -2000.1031 0 1925100 -2000.2728 -2000.2728 -98.505283 -515.5946 911.23157 -691.15282 -2000.2728 0 1925200 -2000.2737 -2000.2737 -31.22183 -148.80724 -16.071341 71.213089 -2000.2737 0 1925300 -2000.2737 -2000.2737 -98.17922 -46.659138 -202.68856 -45.189961 -2000.2737 0 1925400 -2000.2737 -2000.2737 3.5119174 8.6163189 -4.6200321 6.5394655 -2000.2737 0 1925500 -2000.2737 -2000.2737 -0.40024649 -1.8655427 1.0227887 -0.35798555 -2000.2737 0 1925600 -2000.2737 -2000.2737 0.59456361 0.77769936 0.350586 0.65540547 -2000.2737 0 1925700 -2000.2737 -2000.2737 0.004291231 0.0054931525 0.0057533442 0.0016271964 -2000.2737 0 1925800 -2000.2737 -2000.2737 -3.7829771e-06 -4.9152085e-06 -2.0710737e-06 -4.362649e-06 -2000.2737 0 1925900 -2000.2737 -2000.2737 3.4912939e-07 6.0340352e-07 2.5198719e-07 1.9199746e-07 -2000.2737 0 1925939 -2000.2737 -2000.2737 -1.5298556e-08 -1.3894071e-08 -7.2193428e-09 -2.4782255e-08 -2000.2737 0 Loop time of 2.46548 on 1 procs for 942 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 = -2000.05857467 -2000.27369206 -2000.27369206 Force two-norm initial, final = 27.6324 3.87801e-11 Force max component initial, final = 25.7653 1.78102e-11 Final line search alpha, max atom move = 1 1.78102e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6787 | 1.6787 | 1.6787 | 0.0 | 68.09 Neigh | 0.36788 | 0.36788 | 0.36788 | 0.0 | 14.92 Comm | 0.16629 | 0.16629 | 0.16629 | 0.0 | 6.74 Output | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.02 Modify | 0.0017962 | 0.0017962 | 0.0017962 | 0.0 | 0.07 Other | | 0.2502 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 226 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1925939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925939 -1998.3154 -1998.3154 13653.004 3482.3611 -1925.6695 39402.319 -1998.3154 0 1926000 -1998.557 -1998.557 -32.906377 1229.856 -248.17438 -1080.4008 -1998.557 0 1926100 -1998.5649 -1998.5649 321.52801 758.08903 -258.18794 464.68295 -1998.5649 0 1926200 -1998.565 -1998.565 4.3807745 -0.27643142 7.3475497 6.0712051 -1998.565 0 1926300 -1998.5651 -1998.5651 4.4966797 3.1476623 5.7947178 4.547659 -1998.5651 0 1926400 -1998.5651 -1998.5651 -0.9916646 -6.147578 -2.2293725 5.4019568 -1998.5651 0 1926500 -1998.5651 -1998.5651 0.3709964 1.0236936 0.064857632 0.024437953 -1998.5651 0 1926600 -1998.5651 -1998.5651 0.39748944 0.63561064 0.33083466 0.22602302 -1998.5651 0 1926700 -1998.5651 -1998.5651 -0.0027586712 -0.023957278 0.024431719 -0.008750455 -1998.5651 0 1926800 -1998.5651 -1998.5651 -9.4555045e-08 2.9845522e-06 -3.0055153e-06 -2.6270204e-07 -1998.5651 0 1926898 -1998.5651 -1998.5651 4.2175207e-09 -6.6850789e-08 1.2219216e-07 -4.2688804e-08 -1998.5651 0 Loop time of 2.63364 on 1 procs for 959 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 = -1998.31541569 -1998.56506863 -1998.56506863 Force two-norm initial, final = 30.0779 1.73666e-10 Force max component initial, final = 28.3365 8.79296e-11 Final line search alpha, max atom move = 1 8.79296e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9786 | 1.9786 | 1.9786 | 0.0 | 75.13 Neigh | 0.31755 | 0.31755 | 0.31755 | 0.0 | 12.06 Comm | 0.10517 | 0.10517 | 0.10517 | 0.0 | 3.99 Output | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.02 Modify | 0.0018408 | 0.0018408 | 0.0018408 | 0.0 | 0.07 Other | | 0.2301 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 230 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1926898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926898 -1996.6629 -1996.6629 13205.649 1463.2409 -1121.363 39275.069 -1996.6629 0 1926900 -1996.6821 -1996.6821 1994.5909 6462.4836 7464.6415 -7943.3523 -1996.6821 0 1927000 -1996.9063 -1996.9063 395.52665 1091.7541 550.41304 -455.58721 -1996.9063 0 1927100 -1996.9071 -1996.9071 -84.914678 -95.651434 -20.273004 -138.8196 -1996.9071 0 1927200 -1996.9071 -1996.9071 6.4855256 26.450741 -7.2257175 0.23155345 -1996.9071 0 1927300 -1996.9071 -1996.9071 12.255386 -3.7201833 26.669698 13.816643 -1996.9071 0 1927400 -1996.9071 -1996.9071 -2.1883839 -1.8170287 -1.9785754 -2.7695477 -1996.9071 0 1927500 -1996.9071 -1996.9071 -0.14312034 -0.16795557 -0.65186431 0.39045885 -1996.9071 0 1927600 -1996.9071 -1996.9071 0.013881653 0.036175996 -0.0145366 0.020005562 -1996.9071 0 1927700 -1996.9071 -1996.9071 -0.0052005152 -0.0040045164 -0.026292129 0.0146951 -1996.9071 0 1927800 -1996.9071 -1996.9071 -5.7881775e-05 -0.00010117205 -6.7035471e-05 -5.4378099e-06 -1996.9071 0 1927897 -1996.9071 -1996.9071 1.1400317e-07 -1.469256e-07 2.4342845e-07 2.4550667e-07 -1996.9071 0 Loop time of 2.75149 on 1 procs for 999 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 = -1996.66288225 -1996.9071433 -1996.9071433 Force two-norm initial, final = 29.8593 4.89347e-10 Force max component initial, final = 28.2628 1.76657e-10 Final line search alpha, max atom move = 1 1.76657e-10 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8399 | 1.8399 | 1.8399 | 0.0 | 66.87 Neigh | 0.47019 | 0.47019 | 0.47019 | 0.0 | 17.09 Comm | 0.19403 | 0.19403 | 0.19403 | 0.0 | 7.05 Output | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.02 Modify | 0.0021114 | 0.0021114 | 0.0021114 | 0.0 | 0.08 Other | | 0.2446 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 Neighbor list builds = 214 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1927897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927897 -1995.1618 -1995.1618 12295.786 156.10587 -520.41965 37251.673 -1995.1618 0 1927900 -1995.2063 -1995.2063 15966.526 3947.6294 1513.0805 42438.867 -1995.2063 0 1928000 -1995.3777 -1995.3777 284.02124 385.7292 839.49212 -373.1576 -1995.3777 0 1928100 -1995.3781 -1995.3781 -49.537444 13.381745 -157.07226 -4.9218189 -1995.3781 0 1928200 -1995.3781 -1995.3781 -2.8753096 0.27545185 -8.7705343 -0.13084633 -1995.3781 0 1928300 -1995.3781 -1995.3781 -0.06002728 -0.28120801 -1.356347 1.4574732 -1995.3781 0 1928400 -1995.3781 -1995.3781 -0.50639539 -0.54004909 -0.52519483 -0.45394226 -1995.3781 0 1928500 -1995.3781 -1995.3781 -0.012557151 0.012187254 -0.073395173 0.023536467 -1995.3781 0 1928600 -1995.3781 -1995.3781 0.0017094651 -0.0073939971 0.0027042036 0.0098181889 -1995.3781 0 1928604 -1995.3781 -1995.3781 -0.00017300889 -9.9563255e-05 0.00030846742 -0.00072793084 -1995.3781 0 Loop time of 2.08734 on 1 procs for 707 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 = -1995.161764 -1995.37811355 -1995.37811355 Force two-norm initial, final = 28.2632 3.67796e-06 Force max component initial, final = 26.8238 8.58277e-07 Final line search alpha, max atom move = 1 8.58277e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4577 | 1.4577 | 1.4577 | 0.0 | 69.83 Neigh | 0.33885 | 0.33885 | 0.33885 | 0.0 | 16.23 Comm | 0.089001 | 0.089001 | 0.089001 | 0.0 | 4.26 Output | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.02 Modify | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 0.07 Other | | 0.1999 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 187 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 : 1928604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928604 -1993.8378 -1993.8378 11174.021 -360.2792 -214.97314 34097.314 -1993.8378 0 1928700 -1994.016 -1994.016 517.8319 -375.78512 1395.3314 533.94947 -1994.016 0 1928800 -1994.0171 -1994.0171 50.222819 -137.86196 11.054742 277.47567 -1994.0171 0 1928900 -1994.0172 -1994.0172 -1.5228567 -20.94966 11.909014 4.4720759 -1994.0172 0 1929000 -1994.0172 -1994.0172 -0.12036721 -0.15121883 -0.086429591 -0.1234532 -1994.0172 0 1929100 -1994.0172 -1994.0172 -0.0289047 -0.12091917 0.063978831 -0.029773761 -1994.0172 0 1929200 -1994.0172 -1994.0172 -0.0039779359 0.001929125 -0.0065934154 -0.0072695173 -1994.0172 0 1929300 -1994.0172 -1994.0172 -0.00015732198 0.00012184084 -0.00035363741 -0.00024016939 -1994.0172 0 1929400 -1994.0172 -1994.0172 -5.0545177e-07 5.6859561e-07 -7.5015554e-08 -2.0099354e-06 -1994.0172 0 1929493 -1994.0172 -1994.0172 9.8317035e-08 3.3390956e-08 7.4592415e-08 1.8696774e-07 -1994.0172 0 Loop time of 2.30697 on 1 procs for 889 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1993.83781156 -1994.0171785 -1994.0171785 Force two-norm initial, final = 25.8328 1.87396e-10 Force max component initial, final = 24.5676 1.3471e-10 Final line search alpha, max atom move = 1 1.3471e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6873 | 1.6873 | 1.6873 | 0.0 | 73.14 Neigh | 0.28338 | 0.28338 | 0.28338 | 0.0 | 12.28 Comm | 0.1023 | 0.1023 | 0.1023 | 0.0 | 4.43 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.02 Modify | 0.0018744 | 0.0018744 | 0.0018744 | 0.0 | 0.08 Other | | 0.2316 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 193 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 : 1929493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929493 -1992.6979 -1992.6979 9740.7656 -931.21287 -76.18087 30229.69 -1992.6979 0 1929500 -1992.7927 -1992.7927 3465.0041 2367.0615 1369.0298 6658.921 -1992.7927 0 1929600 -1992.8379 -1992.8379 -100.58974 -162.16386 -54.838834 -84.766539 -1992.8379 0 1929700 -1992.8381 -1992.8381 12.190525 -5.16668 27.745677 13.992577 -1992.8381 0 1929800 -1992.8381 -1992.8381 -39.14853 -19.705188 -48.570214 -49.17019 -1992.8381 0 1929900 -1992.8381 -1992.8381 -0.74086744 -3.6286428 -0.36321764 1.7692582 -1992.8381 0 1930000 -1992.8381 -1992.8381 0.49344407 1.2790522 -1.7403463 1.9416263 -1992.8381 0 1930100 -1992.8381 -1992.8381 -0.19167291 -0.050603475 -0.41212547 -0.11228978 -1992.8381 0 1930124 -1992.8381 -1992.8381 0.2874032 0.13329523 0.16622408 0.56269029 -1992.8381 0 Loop time of 1.84629 on 1 procs for 631 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1992.69789157 -1992.83814007 -1992.83814007 Force two-norm initial, final = 22.8818 0.000446575 Force max component initial, final = 21.7937 0.00040566 Final line search alpha, max atom move = 1 0.00040566 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2267 | 1.2267 | 1.2267 | 0.0 | 66.44 Neigh | 0.30376 | 0.30376 | 0.30376 | 0.0 | 16.45 Comm | 0.088792 | 0.088792 | 0.088792 | 0.0 | 4.81 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.02 Modify | 0.0013978 | 0.0013978 | 0.0013978 | 0.0 | 0.08 Other | | 0.2253 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62450 ave 62450 max 62450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62450 Ave neighs/atom = 538.362 Neighbor list builds = 183 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1930124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930124 -1991.735 -1991.735 8158.9141 -1307.6635 22.40815 25761.998 -1991.735 0 1930200 -1991.8369 -1991.8369 429.7395 -399.69106 484.79524 1204.1143 -1991.8369 0 1930300 -1991.8386 -1991.8386 -211.61436 -316.98594 -133.0412 -184.81593 -1991.8386 0 1930400 -1991.8386 -1991.8386 -12.692552 2.8233363 -11.438175 -29.462816 -1991.8386 0 1930500 -1991.8386 -1991.8386 -8.0064128 -16.107817 -16.566964 8.655543 -1991.8386 0 1930600 -1991.8386 -1991.8386 -0.73463042 0.26613749 -0.45909358 -2.0109352 -1991.8386 0 1930700 -1991.8386 -1991.8386 1.0621282 1.2291672 1.3442652 0.61295213 -1991.8386 0 1930800 -1991.8386 -1991.8386 0.041077323 0.087748685 -0.23447998 0.26996326 -1991.8386 0 1930834 -1991.8386 -1991.8386 -0.20104434 -0.15022553 -0.19761325 -0.25529425 -1991.8386 0 Loop time of 1.66386 on 1 procs for 710 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 = -1991.73499819 -1991.83859506 -1991.83859506 Force two-norm initial, final = 19.512 0.000269712 Force max component initial, final = 18.5826 0.000184148 Final line search alpha, max atom move = 1 0.000184148 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1556 | 1.1556 | 1.1556 | 0.0 | 69.45 Neigh | 0.28442 | 0.28442 | 0.28442 | 0.0 | 17.09 Comm | 0.070221 | 0.070221 | 0.070221 | 0.0 | 4.22 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.02 Modify | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 0.08 Other | | 0.152 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62458 ave 62458 max 62458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62458 Ave neighs/atom = 538.431 Neighbor list builds = 202 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1930834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930834 -1990.9376 -1990.9376 6741.7186 -1368.1597 83.921814 21509.394 -1990.9376 0 1930900 -1991.0089 -1991.0089 -46.55028 194.94963 -4.1575303 -330.44294 -1991.0089 0 1931000 -1991.0105 -1991.0105 -3.977132 -9.401156 -4.4619021 1.9316622 -1991.0105 0 1931100 -1991.0105 -1991.0105 4.7186152 2.6230604 6.7951646 4.7376207 -1991.0105 0 1931200 -1991.0105 -1991.0105 0.71142687 0.72052595 2.7732268 -1.3594721 -1991.0105 0 1931300 -1991.0105 -1991.0105 0.042497407 0.08428358 -0.0028703479 0.046078988 -1991.0105 0 1931400 -1991.0105 -1991.0105 0.00027923021 -0.00156557 0.0016737431 0.00072951753 -1991.0105 0 1931500 -1991.0105 -1991.0105 -1.9993756e-05 5.1496461e-05 -0.00014074171 2.926398e-05 -1991.0105 0 1931600 -1991.0105 -1991.0105 4.6136651e-08 2.9457997e-07 -2.0952076e-07 5.3350743e-08 -1991.0105 0 1931637 -1991.0105 -1991.0105 -7.655579e-08 1.1758569e-07 -5.3954221e-07 1.9228916e-07 -1991.0105 0 Loop time of 2.13727 on 1 procs for 803 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 = -1990.93758682 -1991.01054941 -1991.01054941 Force two-norm initial, final = 16.2928 4.35787e-10 Force max component initial, final = 15.5224 3.89501e-10 Final line search alpha, max atom move = 1 3.89501e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6644 | 1.6644 | 1.6644 | 0.0 | 77.87 Neigh | 0.20192 | 0.20192 | 0.20192 | 0.0 | 9.45 Comm | 0.09708 | 0.09708 | 0.09708 | 0.0 | 4.54 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.02 Modify | 0.0015633 | 0.0015633 | 0.0015633 | 0.0 | 0.07 Other | | 0.1719 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62442 ave 62442 max 62442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62442 Ave neighs/atom = 538.293 Neighbor list builds = 164 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1931637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931637 -1990.2977 -1990.2977 5280.8994 -1460.0727 16.126073 17286.645 -1990.2977 0 1931700 -1990.3445 -1990.3445 -393.89911 -366.03101 33.76506 -849.43139 -1990.3445 0 1931800 -1990.3455 -1990.3455 11.398369 7.7065211 12.343506 14.14508 -1990.3455 0 1931900 -1990.3455 -1990.3455 -0.04616143 -11.948116 30.093174 -18.283542 -1990.3455 0 1932000 -1990.3455 -1990.3455 -6.4964784 -7.5492038 -6.1829731 -5.7572582 -1990.3455 0 1932100 -1990.3455 -1990.3455 -2.5254985 -1.0416876 -3.107001 -3.4278071 -1990.3455 0 1932200 -1990.3455 -1990.3455 0.00037936068 -0.0036673024 -0.0035730972 0.0083784816 -1990.3455 0 1932300 -1990.3455 -1990.3455 0.00070583121 0.0010018299 0.0006216305 0.00049403324 -1990.3455 0 1932353 -1990.3455 -1990.3455 1.1314374e-05 5.6951392e-06 2.4387548e-05 3.8604345e-06 -1990.3455 0 Loop time of 2.63934 on 1 procs for 716 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.29765549 -1990.34552541 -1990.34552541 Force two-norm initial, final = 13.1095 1.03559e-07 Force max component initial, final = 12.48 3.03418e-08 Final line search alpha, max atom move = 1 3.03418e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8153 | 1.8153 | 1.8153 | 0.0 | 68.78 Neigh | 0.39284 | 0.39284 | 0.39284 | 0.0 | 14.88 Comm | 0.11258 | 0.11258 | 0.11258 | 0.0 | 4.27 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.01 Modify | 0.0015962 | 0.0015962 | 0.0015962 | 0.0 | 0.06 Other | | 0.3167 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62450 ave 62450 max 62450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62450 Ave neighs/atom = 538.362 Neighbor list builds = 169 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1932353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932353 -1989.8055 -1989.8055 4122.6915 -1046.3727 63.735699 13350.712 -1989.8055 0 1932400 -1989.8331 -1989.8331 -222.43335 233.65605 -716.00375 -184.95235 -1989.8331 0 1932500 -1989.8343 -1989.8343 20.820395 72.31928 22.536427 -32.394524 -1989.8343 0 1932600 -1989.8343 -1989.8343 -0.73481521 3.7646386 -19.895647 13.926563 -1989.8343 0 1932700 -1989.8343 -1989.8343 2.0740725 3.0396807 2.0855496 1.0969873 -1989.8343 0 1932800 -1989.8343 -1989.8343 7.7049215 5.5960936 1.5205083 15.998163 -1989.8343 0 1932900 -1989.8343 -1989.8343 2.7043651 3.8132813 0.66033262 3.6394814 -1989.8343 0 1933000 -1989.8343 -1989.8343 -0.011174126 0.011603523 -0.031314801 -0.0138111 -1989.8343 0 1933100 -1989.8343 -1989.8343 -0.00056714736 -0.00040757348 -0.00067857647 -0.00061529211 -1989.8343 0 1933200 -1989.8343 -1989.8343 4.3016701e-06 1.6527614e-06 8.9897238e-06 2.2625252e-06 -1989.8343 0 1933243 -1989.8343 -1989.8343 1.5413825e-08 6.6277239e-08 7.2118066e-08 -9.2153831e-08 -1989.8343 0 Loop time of 2.73091 on 1 procs for 890 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.80545254 -1989.83431358 -1989.83431358 Force two-norm initial, final = 10.1142 2.63103e-10 Force max component initial, final = 9.64155 7.94487e-11 Final line search alpha, max atom move = 1 7.94487e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0726 | 2.0726 | 2.0726 | 0.0 | 75.89 Neigh | 0.28736 | 0.28736 | 0.28736 | 0.0 | 10.52 Comm | 0.10774 | 0.10774 | 0.10774 | 0.0 | 3.95 Output | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.02 Modify | 0.0018606 | 0.0018606 | 0.0018606 | 0.0 | 0.07 Other | | 0.2608 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62426 ave 62426 max 62426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62426 Ave neighs/atom = 538.155 Neighbor list builds = 140 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 : 1933243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933243 -1989.4541 -1989.4541 2854.1803 -845.07866 7.3302777 9400.2893 -1989.4541 0 1933300 -1989.4684 -1989.4684 -358.45693 -654.32835 -349.04115 -72.001296 -1989.4684 0 1933400 -1989.4689 -1989.4689 -11.244714 -16.825497 -3.7898999 -13.118743 -1989.4689 0 1933500 -1989.4689 -1989.4689 -15.376058 -16.585172 0.1482367 -29.691239 -1989.4689 0 1933600 -1989.4689 -1989.4689 -0.98113059 -1.6988315 -0.1922432 -1.0523171 -1989.4689 0 1933700 -1989.4689 -1989.4689 0.042324029 0.081373604 0.020415529 0.025182953 -1989.4689 0 1933800 -1989.4689 -1989.4689 -0.010973422 -0.0055444935 -0.018515656 -0.0088601149 -1989.4689 0 1933829 -1989.4689 -1989.4689 -0.0090085243 -0.010336136 -0.0098487375 -0.0068406999 -1989.4689 0 Loop time of 2.75112 on 1 procs for 586 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 = -1989.45414957 -1989.46887921 -1989.46887921 Force two-norm initial, final = 7.13138 1.64669e-05 Force max component initial, final = 6.79041 7.46791e-06 Final line search alpha, max atom move = 1 7.46791e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8309 | 1.8309 | 1.8309 | 0.0 | 66.55 Neigh | 0.4098 | 0.4098 | 0.4098 | 0.0 | 14.90 Comm | 0.19098 | 0.19098 | 0.19098 | 0.0 | 6.94 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.02 Modify | 0.0014749 | 0.0014749 | 0.0014749 | 0.0 | 0.05 Other | | 0.3175 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62402 ave 62402 max 62402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62402 Ave neighs/atom = 537.948 Neighbor list builds = 174 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1933829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933829 -1989.2398 -1989.2398 1708.5778 -602.06108 30.834698 5696.9597 -1989.2398 0 1933900 -1989.2452 -1989.2452 127.77807 451.80795 -196.8088 128.33505 -1989.2452 0 1934000 -1989.2453 -1989.2453 1.7286406 3.6570441 6.3178058 -4.7889281 -1989.2453 0 1934100 -1989.2453 -1989.2453 -23.043721 -25.024699 -8.4198071 -35.686655 -1989.2453 0 1934200 -1989.2453 -1989.2453 0.039891425 -0.0073944991 0.041073369 0.085995405 -1989.2453 0 1934300 -1989.2453 -1989.2453 0.0023250951 0.0024018792 0.0023881683 0.002185238 -1989.2453 0 1934400 -1989.2453 -1989.2453 4.509069e-06 1.2376917e-06 4.9864766e-06 7.3030388e-06 -1989.2453 0 1934500 -1989.2453 -1989.2453 -3.1396356e-09 4.071466e-07 1.0483426e-07 -5.2139977e-07 -1989.2453 0 1934503 -1989.2453 -1989.2453 2.0537147e-08 -2.9484086e-08 9.1540865e-08 -4.4533701e-10 -1989.2453 0 Loop time of 2.31164 on 1 procs for 674 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.23978786 -1989.24533352 -1989.24533352 Force two-norm initial, final = 4.32959 8.79279e-11 Force max component initial, final = 4.11603 6.61445e-11 Final line search alpha, max atom move = 1 6.61445e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7813 | 1.7813 | 1.7813 | 0.0 | 77.06 Neigh | 0.18344 | 0.18344 | 0.18344 | 0.0 | 7.94 Comm | 0.10747 | 0.10747 | 0.10747 | 0.0 | 4.65 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Modify | 0.0013957 | 0.0013957 | 0.0013957 | 0.0 | 0.06 Other | | 0.2377 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62364 ave 62364 max 62364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62364 Ave neighs/atom = 537.621 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 : 1934503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934503 -1989.1574 -1989.1574 727.79795 -16.609885 -62.902589 2262.9063 -1989.1574 0 1934600 -1989.1583 -1989.1583 -85.804527 -71.91017 -17.406327 -168.09709 -1989.1583 0 1934700 -1989.1583 -1989.1583 -1.7024693 -0.34247196 -2.106426 -2.6585098 -1989.1583 0 1934800 -1989.1583 -1989.1583 -0.49439237 -0.28344293 -0.8086712 -0.39106297 -1989.1583 0 1934900 -1989.1583 -1989.1583 -0.00014895811 -0.022728308 0.021231822 0.0010496124 -1989.1583 0 1935000 -1989.1583 -1989.1583 -0.00025168029 -0.00037292073 -0.00010313046 -0.00027898966 -1989.1583 0 1935100 -1989.1583 -1989.1583 -9.0123474e-06 -4.8960972e-05 -1.8381854e-05 4.0305783e-05 -1989.1583 0 1935200 -1989.1583 -1989.1583 1.1529806e-05 3.9196847e-06 1.9575761e-05 1.1093973e-05 -1989.1583 0 1935212 -1989.1583 -1989.1583 -1.183932e-06 -1.0677645e-06 -1.0892389e-07 -2.3751077e-06 -1989.1583 0 Loop time of 1.75269 on 1 procs for 709 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.15743824 -1989.1582975 -1989.1582975 Force two-norm initial, final = 1.70773 2.8855e-09 Force max component initial, final = 1.63512 1.7162e-09 Final line search alpha, max atom move = 1 1.7162e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2376 | 1.2376 | 1.2376 | 0.0 | 70.61 Neigh | 0.24695 | 0.24695 | 0.24695 | 0.0 | 14.09 Comm | 0.10319 | 0.10319 | 0.10319 | 0.0 | 5.89 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.02 Modify | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 0.08 Other | | 0.1632 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62327 ave 62327 max 62327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62327 Ave neighs/atom = 537.302 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 : 1935212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935212 -1989.2068 -1989.2068 -421.83846 62.12756 -65.35083 -1262.2921 -1989.2068 0 1935300 -1989.2071 -1989.2071 1.8483004 7.9465769 4.2131352 -6.6148109 -1989.2071 0 1935400 -1989.2071 -1989.2071 0.74933794 2.2567515 0.27410336 -0.28284108 -1989.2071 0 1935500 -1989.2071 -1989.2071 -0.071326351 -1.3608474 0.91230648 0.23456183 -1989.2071 0 1935600 -1989.2071 -1989.2071 -0.048600686 -0.023923607 -0.083656095 -0.038222355 -1989.2071 0 1935659 -1989.2071 -1989.2071 0.011554322 0.0054350501 0.017398346 0.01182957 -1989.2071 0 Loop time of 1.32716 on 1 procs for 447 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 = -1989.20678743 -1989.20705699 -1989.20705699 Force two-norm initial, final = 0.953775 1.59435e-05 Force max component initial, final = 0.912146 1.25719e-05 Final line search alpha, max atom move = 1 1.25719e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0272 | 1.0272 | 1.0272 | 0.0 | 77.40 Neigh | 0.10845 | 0.10845 | 0.10845 | 0.0 | 8.17 Comm | 0.040576 | 0.040576 | 0.040576 | 0.0 | 3.06 Output | 0.015901 | 0.015901 | 0.015901 | 0.0 | 1.20 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.06 Other | | 0.1342 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62326 ave 62326 max 62326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62326 Ave neighs/atom = 537.293 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1935659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935659 -1989.3872 -1989.3872 -1386.9836 425.33088 -54.342944 -4531.9387 -1989.3872 0 1935700 -1989.3907 -1989.3907 51.499086 32.248678 69.190381 53.058198 -1989.3907 0 1935800 -1989.3909 -1989.3909 -10.275646 -22.733752 7.5678969 -15.661083 -1989.3909 0 1935900 -1989.3909 -1989.3909 3.7121316 4.6147923 5.0495715 1.4720309 -1989.3909 0 1936000 -1989.3909 -1989.3909 -0.10905519 0.41823123 -0.033062676 -0.71233411 -1989.3909 0 1936100 -1989.3909 -1989.3909 -0.00020225306 0.0015074072 -0.0041223466 0.0020081802 -1989.3909 0 1936180 -1989.3909 -1989.3909 3.064515e-05 0.0014634223 2.4078483e-05 -0.0013955653 -1989.3909 0 Loop time of 1.81008 on 1 procs for 521 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 = -1989.38721548 -1989.39091857 -1989.39091857 Force two-norm initial, final = 3.44003 2.26199e-06 Force max component initial, final = 3.27474 1.05735e-06 Final line search alpha, max atom move = 1 1.05735e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3555 | 1.3555 | 1.3555 | 0.0 | 74.89 Neigh | 0.19685 | 0.19685 | 0.19685 | 0.0 | 10.88 Comm | 0.080246 | 0.080246 | 0.080246 | 0.0 | 4.43 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.06 Other | | 0.176 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62405 ave 62405 max 62405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62405 Ave neighs/atom = 537.974 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 : 1936180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936180 -1989.7039 -1989.7039 -2457.8058 627.12617 -148.00741 -7852.5362 -1989.7039 0 1936200 -1989.7135 -1989.7135 -1243.8121 29.556009 -2114.3395 -1646.6527 -1989.7135 0 1936300 -1989.7151 -1989.7151 -12.832492 -187.10255 100.33268 48.272395 -1989.7151 0 1936400 -1989.7151 -1989.7151 -7.5037848 6.8566776 -18.963005 -10.405027 -1989.7151 0 1936500 -1989.7151 -1989.7151 6.2893404 12.133228 1.3290622 5.4057315 -1989.7151 0 1936600 -1989.7151 -1989.7151 0.062037291 -0.19561279 0.10460322 0.27712145 -1989.7151 0 1936700 -1989.7151 -1989.7151 0.010737754 -0.039117262 0.095938486 -0.024607963 -1989.7151 0 1936800 -1989.7151 -1989.7151 5.4154548e-05 -0.00013126266 6.8049733e-07 0.0002930458 -1989.7151 0 1936900 -1989.7151 -1989.7151 0.00011521149 0.00012656662 0.00011373899 0.00010532886 -1989.7151 0 1936973 -1989.7151 -1989.7151 2.1492007e-07 -1.551746e-07 3.9953177e-07 4.0040304e-07 -1989.7151 0 Loop time of 3.00131 on 1 procs for 793 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.70388868 -1989.7151169 -1989.7151169 Force two-norm initial, final = 5.95185 5.94336e-10 Force max component initial, final = 5.67364 2.89298e-10 Final line search alpha, max atom move = 1 2.89298e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1143 | 2.1143 | 2.1143 | 0.0 | 70.44 Neigh | 0.42532 | 0.42532 | 0.42532 | 0.0 | 14.17 Comm | 0.13934 | 0.13934 | 0.13934 | 0.0 | 4.64 Output | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.02 Modify | 0.001925 | 0.001925 | 0.001925 | 0.0 | 0.06 Other | | 0.32 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62453 ave 62453 max 62453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62453 Ave neighs/atom = 538.388 Neighbor list builds = 154 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1936973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936973 -1990.1612 -1990.1612 -3456.923 858.91085 -54.757928 -11174.922 -1990.1612 0 1937000 -1990.1825 -1990.1825 -108.73521 141.30221 -493.83654 26.328699 -1990.1825 0 1937100 -1990.184 -1990.184 -9.7584942 -161.82075 124.14627 8.3990057 -1990.184 0 1937200 -1990.1841 -1990.1841 17.83541 -64.118956 74.857408 42.767778 -1990.1841 0 1937300 -1990.1841 -1990.1841 -0.45642817 -0.77904934 -0.79320488 0.20296971 -1990.1841 0 1937400 -1990.1841 -1990.1841 -0.45319186 -0.59373945 -0.32070004 -0.44513608 -1990.1841 0 1937500 -1990.1841 -1990.1841 -0.096182523 -0.25128828 -0.0074634444 -0.029795843 -1990.1841 0 1937600 -1990.1841 -1990.1841 -0.0034951491 -0.010851391 -0.00049987293 0.00086581644 -1990.1841 0 1937700 -1990.1841 -1990.1841 1.957087e-05 0.0021938604 -0.0009667914 -0.0011683564 -1990.1841 0 1937800 -1990.1841 -1990.1841 -1.4862697e-07 -1.7920575e-07 -1.2133147e-07 -1.4534368e-07 -1990.1841 0 1937846 -1990.1841 -1990.1841 1.1299044e-06 1.5685816e-06 -1.3686032e-07 1.9579918e-06 -1990.1841 0 Loop time of 2.95146 on 1 procs for 873 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 = -1990.1611705 -1990.18408401 -1990.18408401 Force two-norm initial, final = 8.46235 1.83215e-09 Force max component initial, final = 8.07278 1.41445e-09 Final line search alpha, max atom move = 1 1.41445e-09 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.177 | 2.177 | 2.177 | 0.0 | 73.76 Neigh | 0.30071 | 0.30071 | 0.30071 | 0.0 | 10.19 Comm | 0.12213 | 0.12213 | 0.12213 | 0.0 | 4.14 Output | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.02 Modify | 0.0016015 | 0.0016015 | 0.0016015 | 0.0 | 0.05 Other | | 0.3495 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62477 ave 62477 max 62477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62477 Ave neighs/atom = 538.595 Neighbor list builds = 140 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1937846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937846 -1990.765 -1990.765 -4481.2786 1029.5792 -76.921011 -14396.494 -1990.765 0 1937900 -1990.8019 -1990.8019 -80.933599 -783.61598 -1019.5867 1560.4019 -1990.8019 0 1938000 -1990.8038 -1990.8038 -18.539648 -23.992665 -64.288215 32.661935 -1990.8038 0 1938100 -1990.8038 -1990.8038 3.7872041 76.66128 -69.99714 4.6974728 -1990.8038 0 1938200 -1990.8038 -1990.8038 1.5622029 0.46745823 1.5707641 2.6483864 -1990.8038 0 1938300 -1990.8038 -1990.8038 1.1650656 0.074810166 1.0964678 2.3239187 -1990.8038 0 1938400 -1990.8038 -1990.8038 -0.92038193 -0.81800289 -0.5107251 -1.4324178 -1990.8038 0 1938500 -1990.8038 -1990.8038 0.073142898 0.085185574 0.26577629 -0.13153317 -1990.8038 0 1938600 -1990.8038 -1990.8038 -0.0029330859 -0.0044868051 -0.0027317427 -0.0015807098 -1990.8038 0 1938700 -1990.8038 -1990.8038 -8.0424207e-07 7.090669e-05 -0.00010160029 2.828087e-05 -1990.8038 0 1938739 -1990.8038 -1990.8038 -6.8490079e-07 -1.4935739e-07 -5.8998693e-07 -1.3153581e-06 -1990.8038 0 Loop time of 2.92052 on 1 procs for 893 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 = -1990.76498038 -1990.8038261 -1990.8038261 Force two-norm initial, final = 10.9009 6.30241e-09 Force max component initial, final = 10.3976 1.51951e-09 Final line search alpha, max atom move = 1 1.51951e-09 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2019 | 2.2019 | 2.2019 | 0.0 | 75.39 Neigh | 0.34784 | 0.34784 | 0.34784 | 0.0 | 11.91 Comm | 0.11067 | 0.11067 | 0.11067 | 0.0 | 3.79 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.01 Modify | 0.001667 | 0.001667 | 0.001667 | 0.0 | 0.06 Other | | 0.258 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62525 ave 62525 max 62525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62525 Ave neighs/atom = 539.009 Neighbor list builds = 194 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1938739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938739 -1991.5244 -1991.5244 -5450.1389 1183.2542 10.949274 -17544.62 -1991.5244 0 1938800 -1991.5822 -1991.5822 -168.90747 -72.217765 -47.124766 -387.37989 -1991.5822 0 1938900 -1991.5835 -1991.5835 -35.284929 -52.261142 23.709987 -77.303631 -1991.5835 0 1939000 -1991.5835 -1991.5835 27.121282 15.743998 35.289255 30.330593 -1991.5835 0 1939100 -1991.5835 -1991.5835 4.3908285 5.1614563 2.4551614 5.5558677 -1991.5835 0 1939200 -1991.5835 -1991.5835 0.027456227 0.096364067 0.28637052 -0.3003659 -1991.5835 0 1939300 -1991.5835 -1991.5835 0.011658396 0.11457423 0.1591921 -0.23879114 -1991.5835 0 1939400 -1991.5835 -1991.5835 0.00073944563 0.00087628896 0.00099925444 0.00034279348 -1991.5835 0 1939500 -1991.5835 -1991.5835 -7.4722747e-05 -1.5158221e-05 -0.00013279104 -7.6218981e-05 -1991.5835 0 1939600 -1991.5835 -1991.5835 3.4757347e-08 1.0834412e-07 4.2841671e-08 -4.6913747e-08 -1991.5835 0 1939620 -1991.5835 -1991.5835 3.2964764e-08 4.2163226e-09 5.6784674e-08 3.7893296e-08 -1991.5835 0 Loop time of 2.97284 on 1 procs for 881 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.52439835 -1991.58348644 -1991.58348644 Force two-norm initial, final = 13.287 5.9636e-11 Force max component initial, final = 12.6674 4.09853e-11 Final line search alpha, max atom move = 1 4.09853e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.239 | 2.239 | 2.239 | 0.0 | 75.32 Neigh | 0.34644 | 0.34644 | 0.34644 | 0.0 | 11.65 Comm | 0.11671 | 0.11671 | 0.11671 | 0.0 | 3.93 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.02 Modify | 0.0019681 | 0.0019681 | 0.0019681 | 0.0 | 0.07 Other | | 0.2683 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62557 ave 62557 max 62557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62557 Ave neighs/atom = 539.284 Neighbor list builds = 190 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 : 1939620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939620 -1992.4487 -1992.4487 -6517.5824 1130.1418 -12.256485 -20670.632 -1992.4487 0 1939700 -1992.5318 -1992.5318 208.74705 302.61608 103.80739 219.81769 -1992.5318 0 1939800 -1992.5326 -1992.5326 -68.973796 -75.488204 -82.186898 -49.246286 -1992.5326 0 1939900 -1992.5326 -1992.5326 1.02727 4.4651492 2.0247234 -3.4080625 -1992.5326 0 1940000 -1992.5326 -1992.5326 8.4088646 0.5521554 2.3497514 22.324687 -1992.5326 0 1940100 -1992.5326 -1992.5326 0.011506236 -0.039457429 0.11701447 -0.043038335 -1992.5326 0 1940200 -1992.5326 -1992.5326 -0.015389507 -0.04152864 -0.0075632669 0.002923385 -1992.5326 0 1940300 -1992.5326 -1992.5326 -0.00065977696 -0.0022844546 -0.00087764578 0.0011827695 -1992.5326 0 1940400 -1992.5326 -1992.5326 8.5574449e-08 1.2664093e-07 3.1458292e-07 -1.8450051e-07 -1992.5326 0 1940441 -1992.5326 -1992.5326 -1.3681473e-08 -1.9190642e-08 -1.930173e-08 -2.5520474e-09 -1992.5326 0 Loop time of 3.12011 on 1 procs for 821 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 = -1992.44874434 -1992.5326149 -1992.5326149 Force two-norm initial, final = 15.6497 4.27499e-11 Force max component initial, final = 14.9188 1.39253e-11 Final line search alpha, max atom move = 1 1.39253e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1709 | 2.1709 | 2.1709 | 0.0 | 69.58 Neigh | 0.55944 | 0.55944 | 0.55944 | 0.0 | 17.93 Comm | 0.14264 | 0.14264 | 0.14264 | 0.0 | 4.57 Output | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.02 Modify | 0.0020473 | 0.0020473 | 0.0020473 | 0.0 | 0.07 Other | | 0.2445 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62565 ave 62565 max 62565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62565 Ave neighs/atom = 539.353 Neighbor list builds = 220 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1940441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940441 -1993.5461 -1993.5461 -7603.1932 887.51996 8.473889 -23705.574 -1993.5461 0 1940500 -1993.6554 -1993.6554 -649.88588 -72.005186 -24.802446 -1852.85 -1993.6554 0 1940600 -1993.6588 -1993.6588 -61.246959 -51.548886 -185.66105 53.469059 -1993.6588 0 1940700 -1993.6589 -1993.6589 -9.7707328 0.44346929 -1.4924795 -28.263188 -1993.6589 0 1940800 -1993.6589 -1993.6589 2.0483521 -1.2675619 2.162229 5.2503893 -1993.6589 0 1940900 -1993.6589 -1993.6589 -0.56336778 -0.42426486 -0.87112475 -0.39471374 -1993.6589 0 1941000 -1993.6589 -1993.6589 -0.19879086 -0.54437921 -0.27908319 0.22708983 -1993.6589 0 1941030 -1993.6589 -1993.6589 -0.087793547 -0.071942036 0.029005922 -0.22044453 -1993.6589 0 Loop time of 1.34335 on 1 procs for 589 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 = -1993.54609935 -1993.65890479 -1993.65890479 Force two-norm initial, final = 17.9425 0.000185416 Force max component initial, final = 17.1016 0.000159034 Final line search alpha, max atom move = 1 0.000159034 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8988 | 0.8988 | 0.8988 | 0.0 | 66.91 Neigh | 0.25133 | 0.25133 | 0.25133 | 0.0 | 18.71 Comm | 0.065597 | 0.065597 | 0.065597 | 0.0 | 4.88 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.02 Modify | 0.0013099 | 0.0013099 | 0.0013099 | 0.0 | 0.10 Other | | 0.126 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62573 ave 62573 max 62573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62573 Ave neighs/atom = 539.422 Neighbor list builds = 216 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1941030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941030 -1994.8211 -1994.8211 -8701.6228 486.08162 126.88426 -26717.834 -1994.8211 0 1941100 -1994.9626 -1994.9626 -682.22624 -976.13341 -624.45481 -446.09049 -1994.9626 0 1941200 -1994.9661 -1994.9661 -70.356186 -75.803057 54.554004 -189.81951 -1994.9661 0 1941300 -1994.9661 -1994.9661 31.022881 158.33133 -97.127864 31.865175 -1994.9661 0 1941400 -1994.9661 -1994.9661 2.3143809 0.004805421 0.41701423 6.5213229 -1994.9661 0 1941500 -1994.9661 -1994.9661 -2.9210719 -11.898854 -0.31848035 3.4541181 -1994.9661 0 1941600 -1994.9661 -1994.9661 0.0236328 0.04085995 0.038193599 -0.0081551503 -1994.9661 0 1941700 -1994.9661 -1994.9661 0.0021242599 -0.00012620245 0.003856045 0.0026429373 -1994.9661 0 1941800 -1994.9661 -1994.9661 -1.1033232e-06 2.7901715e-05 -1.3378579e-05 -1.7833106e-05 -1994.9661 0 1941836 -1994.9661 -1994.9661 -2.2348876e-08 1.9874679e-08 -1.0893403e-08 -7.6027904e-08 -1994.9661 0 Loop time of 2.46886 on 1 procs for 806 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1994.821108 -1994.96611938 -1994.96611938 Force two-norm initial, final = 20.2114 1.43474e-10 Force max component initial, final = 19.2649 5.4821e-11 Final line search alpha, max atom move = 1 5.4821e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7852 | 1.7852 | 1.7852 | 0.0 | 72.31 Neigh | 0.24565 | 0.24565 | 0.24565 | 0.0 | 9.95 Comm | 0.15038 | 0.15038 | 0.15038 | 0.0 | 6.09 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.02 Modify | 0.0018017 | 0.0018017 | 0.0018017 | 0.0 | 0.07 Other | | 0.2853 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 168 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1941836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941836 -1996.2702 -1996.2702 -9576.8448 -130.53123 297.76107 -28897.764 -1996.2702 0 1941900 -1996.4386 -1996.4386 -200.94476 -768.77581 -768.35003 934.29155 -1996.4386 0 1942000 -1996.446 -1996.446 -24.725259 6.3109631 -20.41466 -60.072079 -1996.446 0 1942100 -1996.4461 -1996.4461 -5.5515295 -5.6533558 -2.8535223 -8.1477104 -1996.4461 0 1942200 -1996.4461 -1996.4461 9.8395274 0.98897464 1.245205 27.284403 -1996.4461 0 1942300 -1996.4461 -1996.4461 0.032949522 0.11964457 0.24366938 -0.26446538 -1996.4461 0 1942400 -1996.4461 -1996.4461 0.020639858 0.028885553 0.028913292 0.0041207305 -1996.4461 0 1942500 -1996.4461 -1996.4461 2.9306027e-05 -6.4075811e-07 1.1024597e-05 7.7534241e-05 -1996.4461 0 1942600 -1996.4461 -1996.4461 5.0055813e-08 -9.7344683e-08 1.3182678e-08 2.3432944e-07 -1996.4461 0 1942675 -1996.4461 -1996.4461 5.5407605e-08 -2.3720673e-08 3.1669068e-08 1.5827442e-07 -1996.4461 0 Loop time of 2.79215 on 1 procs for 839 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 = -1996.27023625 -1996.44609442 -1996.44609442 Force two-norm initial, final = 21.8902 1.23171e-10 Force max component initial, final = 20.8248 1.14063e-10 Final line search alpha, max atom move = 1 1.14063e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9794 | 1.9794 | 1.9794 | 0.0 | 70.89 Neigh | 0.36317 | 0.36317 | 0.36317 | 0.0 | 13.01 Comm | 0.19304 | 0.19304 | 0.19304 | 0.0 | 6.91 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.01 Modify | 0.0018978 | 0.0018978 | 0.0018978 | 0.0 | 0.07 Other | | 0.2543 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 202 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1942675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942675 -1997.868 -1997.868 -10313.666 -1005.8783 588.12915 -30523.25 -1997.868 0 1942700 -1998.0454 -1998.0454 -6891.5331 -14231.126 -2162.7941 -4280.6792 -1998.0454 0 1942800 -1998.0685 -1998.0685 -4.5148119 331.16073 -400.88275 56.17758 -1998.0685 0 1942900 -1998.0691 -1998.0691 11.509562 7.994221 26.020908 0.5135559 -1998.0691 0 1943000 -1998.0691 -1998.0691 4.5704992 15.437182 -4.9488386 3.223154 -1998.0691 0 1943100 -1998.0691 -1998.0691 -0.74424443 -2.7082624 -0.9288732 1.4044023 -1998.0691 0 1943200 -1998.0691 -1998.0691 -0.6449621 -2.373269 -1.9513011 2.3896838 -1998.0691 0 1943300 -1998.0691 -1998.0691 -0.27201448 -0.37060198 -0.550225 0.10478354 -1998.0691 0 1943400 -1998.0691 -1998.0691 0.057185166 0.0057910264 0.10128959 0.064474878 -1998.0691 0 1943500 -1998.0691 -1998.0691 -0.0024978785 -0.0055306135 0.0013457791 -0.0033088012 -1998.0691 0 1943600 -1998.0691 -1998.0691 -3.8456478e-06 -3.861996e-06 -1.5220499e-06 -6.1528973e-06 -1998.0691 0 1943656 -1998.0691 -1998.0691 -2.1468554e-07 -2.4994217e-07 -2.1276571e-07 -1.8134873e-07 -1998.0691 0 Loop time of 2.87389 on 1 procs for 981 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1997.86800878 -1998.06911637 -1998.06911637 Force two-norm initial, final = 23.1578 3.59195e-10 Force max component initial, final = 21.9827 1.79872e-10 Final line search alpha, max atom move = 1 1.79872e-10 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1944 | 2.1944 | 2.1944 | 0.0 | 76.36 Neigh | 0.30402 | 0.30402 | 0.30402 | 0.0 | 10.58 Comm | 0.10567 | 0.10567 | 0.10567 | 0.0 | 3.68 Output | 0.0046489 | 0.0046489 | 0.0046489 | 0.0 | 0.16 Modify | 0.010273 | 0.010273 | 0.010273 | 0.0 | 0.36 Other | | 0.2548 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 201 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1943656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943656 -1999.5567 -1999.5567 -10573.608 -2125.4132 1270.802 -30866.213 -1999.5567 0 1943700 -1999.7583 -1999.7583 -319.51938 -4260.0806 2079.6509 1221.8716 -1999.7583 0 1943800 -1999.7679 -1999.7679 -181.25794 -80.277587 -374.95358 -88.542667 -1999.7679 0 1943900 -1999.768 -1999.768 -17.066879 16.936399 -61.501357 -6.6356781 -1999.768 0 1944000 -1999.768 -1999.768 -6.2590198 -11.501331 -7.5205548 0.24482693 -1999.768 0 1944100 -1999.768 -1999.768 5.2510798 8.5536768 4.5904105 2.609152 -1999.768 0 1944200 -1999.768 -1999.768 -3.2283587 -1.056461 -3.8566829 -4.7719321 -1999.768 0 1944300 -1999.768 -1999.768 -0.012532727 0.088591717 0.012060566 -0.13825046 -1999.768 0 1944400 -1999.768 -1999.768 0.092653837 0.19697814 0.069443731 0.011539646 -1999.768 0 1944500 -1999.768 -1999.768 0.02591165 0.031778718 -0.013336376 0.059292608 -1999.768 0 1944600 -1999.768 -1999.768 0.0010701152 -0.0058959122 0.00076191274 0.008344345 -1999.768 0 1944700 -1999.768 -1999.768 -0.00011021913 -0.0012487302 -0.00011044247 0.0010285153 -1999.768 0 1944800 -1999.768 -1999.768 -7.3112216e-06 -8.1025815e-06 -8.1656591e-06 -5.6654244e-06 -1999.768 0 1944871 -1999.768 -1999.768 2.1504258e-07 1.5515519e-07 -7.5116054e-07 1.2411331e-06 -1999.768 0 Loop time of 3.99422 on 1 procs for 1215 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.55673491 -1999.76796533 -1999.76796533 Force two-norm initial, final = 23.4984 1.06064e-09 Force max component initial, final = 22.2156 8.9337e-10 Final line search alpha, max atom move = 1 8.9337e-10 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8658 | 2.8658 | 2.8658 | 0.0 | 71.75 Neigh | 0.4204 | 0.4204 | 0.4204 | 0.0 | 10.53 Comm | 0.27217 | 0.27217 | 0.27217 | 0.0 | 6.81 Output | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.02 Modify | 0.0024471 | 0.0024471 | 0.0024471 | 0.0 | 0.06 Other | | 0.4328 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 Neighbor list builds = 185 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1944871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944871 -2001.2303 -2001.2303 -10259.471 -3599.3286 2160.7859 -29339.871 -2001.2303 0 1944900 -2001.404 -2001.404 -1232.8904 -3553.2936 -12.570639 -132.80698 -2001.404 0 1945000 -2001.423 -2001.423 182.91617 608.64627 93.909271 -153.80704 -2001.423 0 1945100 -2001.4243 -2001.4243 119.67923 -91.676678 197.42261 253.29176 -2001.4243 0 1945200 -2001.4244 -2001.4244 12.181877 31.758072 -7.3834715 12.171032 -2001.4244 0 1945300 -2001.4244 -2001.4244 3.7993799 14.340456 8.2474175 -11.189734 -2001.4244 0 1945400 -2001.4244 -2001.4244 -1.9219304 -2.5940344 0.54973331 -3.7214901 -2001.4244 0 1945500 -2001.4244 -2001.4244 0.06705831 0.036133593 -0.17237287 0.33741421 -2001.4244 0 1945600 -2001.4244 -2001.4244 -0.0073252111 0.0077859448 -0.019815191 -0.0099463868 -2001.4244 0 1945700 -2001.4244 -2001.4244 -3.640012e-05 -7.0911397e-05 -3.9008825e-05 7.1986256e-07 -2001.4244 0 1945800 -2001.4244 -2001.4244 -2.0605439e-06 1.8620442e-06 -4.3754506e-06 -3.6682254e-06 -2001.4244 0 1945882 -2001.4244 -2001.4244 2.7206289e-08 -7.0365852e-09 1.5667633e-08 7.2987819e-08 -2001.4244 0 Loop time of 3.53837 on 1 procs for 1011 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 = -2001.2303389 -2001.42439657 -2001.42439657 Force two-norm initial, final = 22.5036 6.53018e-11 Force max component initial, final = 21.1036 5.25049e-11 Final line search alpha, max atom move = 1 5.25049e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3962 | 2.3962 | 2.3962 | 0.0 | 67.72 Neigh | 0.58293 | 0.58293 | 0.58293 | 0.0 | 16.47 Comm | 0.13336 | 0.13336 | 0.13336 | 0.0 | 3.77 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.01 Modify | 0.0018044 | 0.0018044 | 0.0018044 | 0.0 | 0.05 Other | | 0.4236 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 251 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1945882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945882 -2002.7204 -2002.7204 -9215.8188 -5317.3989 3251.2892 -25581.347 -2002.7204 0 1945900 -2002.8451 -2002.8451 -195.70154 -496.91126 -1440.3303 1350.1369 -2002.8451 0 1946000 -2002.8648 -2002.8648 -447.2526 -544.70463 -241.05956 -555.99362 -2002.8648 0 1946100 -2002.8655 -2002.8655 7.6123081 12.445597 18.344288 -7.9529604 -2002.8655 0 1946200 -2002.8656 -2002.8656 -13.06097 -52.50623 -5.1386499 18.461971 -2002.8656 0 1946300 -2002.8656 -2002.8656 2.9724061 0.55457611 4.5889903 3.7736521 -2002.8656 0 1946400 -2002.8656 -2002.8656 -0.27730154 -1.8351934 -0.58413115 1.5874199 -2002.8656 0 1946500 -2002.8656 -2002.8656 0.1287085 -0.32423292 0.21608016 0.49427827 -2002.8656 0 1946585 -2002.8656 -2002.8656 0.3272968 0.7119148 1.0267236 -0.756748 -2002.8656 0 Loop time of 2.2279 on 1 procs for 703 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 = -2002.72037498 -2002.8656075 -2002.8656075 Force two-norm initial, final = 19.9483 0.00109332 Force max component initial, final = 18.3895 0.000737635 Final line search alpha, max atom move = 1 0.000737635 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4779 | 1.4779 | 1.4779 | 0.0 | 66.33 Neigh | 0.356 | 0.356 | 0.356 | 0.0 | 15.98 Comm | 0.12881 | 0.12881 | 0.12881 | 0.0 | 5.78 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.02 Modify | 0.0015709 | 0.0015709 | 0.0015709 | 0.0 | 0.07 Other | | 0.2633 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 207 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1946585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946585 -2003.8255 -2003.8255 -6935.365 -7262.5017 4899.2614 -18442.855 -2003.8255 0 1946600 -2003.887 -2003.887 203.05937 -12.512949 -337.02154 958.7126 -2003.887 0 1946700 -2003.8999 -2003.8999 40.67355 185.99122 -70.096505 6.125931 -2003.8999 0 1946800 -2003.9003 -2003.9003 -34.080905 -62.085317 -34.280838 -5.87656 -2003.9003 0 1946900 -2003.9003 -2003.9003 0.78443056 22.95572 4.8123556 -25.414784 -2003.9003 0 1947000 -2003.9003 -2003.9003 0.69489909 -2.1984184 -0.69964305 4.9827587 -2003.9003 0 1947100 -2003.9003 -2003.9003 -0.71196256 0.72307096 0.25474876 -3.1137074 -2003.9003 0 1947200 -2003.9003 -2003.9003 0.31846464 0.50459212 -0.23613007 0.68693187 -2003.9003 0 1947300 -2003.9003 -2003.9003 -0.00036151856 0.0097112845 -0.092345831 0.081549991 -2003.9003 0 1947373 -2003.9003 -2003.9003 -0.014411549 -0.0097571977 -0.020920385 -0.012557064 -2003.9003 0 Loop time of 2.68244 on 1 procs for 788 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 = -2003.82546716 -2003.90028619 -2003.90028619 Force two-norm initial, final = 15.3758 2.1621e-05 Force max component initial, final = 13.2514 1.50234e-05 Final line search alpha, max atom move = 1 1.50234e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6511 | 1.6511 | 1.6511 | 0.0 | 61.55 Neigh | 0.51956 | 0.51956 | 0.51956 | 0.0 | 19.37 Comm | 0.16721 | 0.16721 | 0.16721 | 0.0 | 6.23 Output | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.02 Modify | 0.0057175 | 0.0057175 | 0.0057175 | 0.0 | 0.21 Other | | 0.3382 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 186 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1947373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947373 -2004.3815 -2004.3815 -3286.734 -7651.1941 6644.2422 -8853.25 -2004.3815 0 1947400 -2004.3982 -2004.3982 341.28439 814.93159 424.59358 -215.67199 -2004.3982 0 1947500 -2004.3997 -2004.3997 13.419831 12.583303 13.510737 14.165454 -2004.3997 0 1947600 -2004.3997 -2004.3997 -1.4960776 -23.075165 24.420257 -5.8333248 -2004.3997 0 1947700 -2004.3997 -2004.3997 4.6670797 10.414493 8.1594741 -4.5727276 -2004.3997 0 1947800 -2004.3997 -2004.3997 -0.52150288 -3.975676 1.0708987 1.3402687 -2004.3997 0 1947900 -2004.3997 -2004.3997 -0.07035181 -0.049083035 -0.097689135 -0.06428326 -2004.3997 0 1947995 -2004.3997 -2004.3997 0.18496327 0.084937967 0.31104826 0.15890358 -2004.3997 0 Loop time of 1.88956 on 1 procs for 622 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.38146807 -2004.3996888 -2004.3996888 Force two-norm initial, final = 9.92768 0.000339394 Force max component initial, final = 6.35903 0.000223324 Final line search alpha, max atom move = 1 0.000223324 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3747 | 1.3747 | 1.3747 | 0.0 | 72.75 Neigh | 0.27239 | 0.27239 | 0.27239 | 0.0 | 14.42 Comm | 0.07068 | 0.07068 | 0.07068 | 0.0 | 3.74 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.06 Other | | 0.1704 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1947995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947995 -2004.3693 -2004.3693 205.37172 -7800.4041 7852.8231 563.69617 -2004.3693 0 1948000 -2004.3709 -2004.3709 -336.81759 -195.19646 345.72424 -1160.9805 -2004.3709 0 1948100 -2004.3709 -2004.3709 -10.00975 -31.154376 -17.636233 18.761359 -2004.3709 0 1948200 -2004.3709 -2004.3709 0.025091029 2.095637 -1.4232447 -0.59711917 -2004.3709 0 1948300 -2004.3709 -2004.3709 -1.1521506 -0.3290273 -1.8834115 -1.2440131 -2004.3709 0 1948400 -2004.3709 -2004.3709 0.0055585904 0.0039620086 0.00477723 0.0079365327 -2004.3709 0 1948500 -2004.3709 -2004.3709 -0.00032687161 -0.00061366146 -7.9528099e-05 -0.00028742528 -2004.3709 0 1948522 -2004.3709 -2004.3709 -3.6955197e-06 3.564078e-05 9.3100039e-05 -0.00013982738 -2004.3709 0 Loop time of 1.37286 on 1 procs for 527 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 = -2004.36930766 -2004.37089368 -2004.37089368 Force two-norm initial, final = 7.96065 1.25194e-07 Force max component initial, final = 5.6396 1.00418e-07 Final line search alpha, max atom move = 1 1.00418e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0406 | 1.0406 | 1.0406 | 0.0 | 75.79 Neigh | 0.14292 | 0.14292 | 0.14292 | 0.0 | 10.41 Comm | 0.0668 | 0.0668 | 0.0668 | 0.0 | 4.87 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.02 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.09 Other | | 0.1211 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 1948522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948522 -2004.4606 -2004.4606 -610.76679 -108.86573 -83.275823 -1640.1588 -2004.4606 0 1948600 -2004.4612 -2004.4612 15.14734 -10.520557 36.940084 19.022493 -2004.4612 0 1948700 -2004.4612 -2004.4612 6.1402163 13.000854 -0.86033671 6.2801314 -2004.4612 0 1948800 -2004.4612 -2004.4612 -1.5524728 1.7004932 -5.9741464 -0.38376531 -2004.4612 0 1948900 -2004.4612 -2004.4612 -0.13069467 -0.32652897 0.050330667 -0.11588571 -2004.4612 0 1949000 -2004.4612 -2004.4612 -0.12004417 0.022367327 -0.19532862 -0.18717123 -2004.4612 0 1949100 -2004.4612 -2004.4612 -0.0056437235 -0.0011537252 -0.0084989539 -0.0072784915 -2004.4612 0 1949200 -2004.4612 -2004.4612 -8.1657139e-05 0.0001854274 -0.00024614775 -0.00018425107 -2004.4612 0 1949300 -2004.4612 -2004.4612 4.8340825e-07 2.7951472e-07 4.6384483e-07 7.068652e-07 -2004.4612 0 1949400 -2004.4612 -2004.4612 1.1702237e-07 3.7780075e-08 1.4565152e-07 1.6763551e-07 -2004.4612 0 1949480 -2004.4612 -2004.4612 -1.5361295e-08 6.5516026e-10 -5.8424359e-08 1.1685314e-08 -2004.4612 0 Loop time of 2.1843 on 1 procs for 958 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 = -2004.46063078 -2004.46120064 -2004.46120064 Force two-norm initial, final = 1.25517 4.8789e-11 Force max component initial, final = 1.17791 4.19571e-11 Final line search alpha, max atom move = 1 4.19571e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7035 | 1.7035 | 1.7035 | 0.0 | 77.99 Neigh | 0.16569 | 0.16569 | 0.16569 | 0.0 | 7.59 Comm | 0.075439 | 0.075439 | 0.075439 | 0.0 | 3.45 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.02 Modify | 0.0013695 | 0.0013695 | 0.0013695 | 0.0 | 0.06 Other | | 0.2378 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1949480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949480 -2004.0425 -2004.0425 2868.97 -7341.4598 8379.9422 7568.4275 -2004.0425 0 1949500 -2004.054 -2004.054 720.99875 236.75273 1257.0082 669.23535 -2004.054 0 1949600 -2004.0554 -2004.0554 -165.31888 140.34259 -219.19776 -417.10146 -2004.0554 0 1949700 -2004.0555 -2004.0555 6.3972876 -1.0946497 -2.1248384 22.411351 -2004.0555 0 1949800 -2004.0555 -2004.0555 0.49717883 -0.77085852 -1.6186672 3.8810622 -2004.0555 0 1949900 -2004.0555 -2004.0555 -1.1368509 -2.4832239 -1.6298681 0.70253918 -2004.0555 0 1950000 -2004.0555 -2004.0555 -0.015743191 0.0099307645 -0.017031048 -0.040129288 -2004.0555 0 1950060 -2004.0555 -2004.0555 0.00056943558 0.00073492718 0.0012132673 -0.0002398878 -2004.0555 0 Loop time of 1.49153 on 1 procs for 580 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 = -2004.0425468 -2004.05545927 -2004.05545927 Force two-norm initial, final = 9.86707 1.06565e-06 Force max component initial, final = 6.01804 8.71213e-07 Final line search alpha, max atom move = 1 8.71213e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0083 | 1.0083 | 1.0083 | 0.0 | 67.60 Neigh | 0.24908 | 0.24908 | 0.24908 | 0.0 | 16.70 Comm | 0.086639 | 0.086639 | 0.086639 | 0.0 | 5.81 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.03 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.08 Other | | 0.1459 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 146 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1950060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950060 -2003.4024 -2003.4024 4687.3396 -6032.3619 8047.0369 12047.344 -2003.4024 0 1950100 -2003.4295 -2003.4295 248.88674 451.83428 1.3224866 293.50346 -2003.4295 0 1950200 -2003.4312 -2003.4312 -19.015864 -19.407844 -24.43604 -13.203708 -2003.4312 0 1950300 -2003.4312 -2003.4312 -29.560926 -35.512955 9.5964688 -62.766291 -2003.4312 0 1950400 -2003.4312 -2003.4312 1.7182305 6.7347477 0.46881242 -2.0488686 -2003.4312 0 1950500 -2003.4312 -2003.4312 0.0029429712 0.0023582409 0.0091488411 -0.0026781684 -2003.4312 0 1950600 -2003.4312 -2003.4312 9.0994473e-05 0.00023011772 -8.441339e-05 0.00012727909 -2003.4312 0 1950700 -2003.4312 -2003.4312 9.9658526e-06 1.7984976e-05 1.0591603e-05 1.3209784e-06 -2003.4312 0 1950747 -2003.4312 -2003.4312 -2.0215887e-08 1.3269531e-08 -1.3914717e-08 -6.0002474e-08 -2003.4312 0 Loop time of 2.15915 on 1 procs for 687 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 = -2003.40241625 -2003.43121494 -2003.43121494 Force two-norm initial, final = 11.6771 5.97777e-11 Force max component initial, final = 8.65285 4.30938e-11 Final line search alpha, max atom move = 1 4.30938e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5744 | 1.5744 | 1.5744 | 0.0 | 72.92 Neigh | 0.28206 | 0.28206 | 0.28206 | 0.0 | 13.06 Comm | 0.092713 | 0.092713 | 0.092713 | 0.0 | 4.29 Output | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.02 Modify | 0.0014527 | 0.0014527 | 0.0014527 | 0.0 | 0.07 Other | | 0.2081 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 132 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 : 1950747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950747 -2002.7133 -2002.7133 5411.7245 -4914.0487 7306.7248 13842.497 -2002.7133 0 1950800 -2002.747 -2002.747 -201.51019 -1645.2234 31.718095 1008.9747 -2002.747 0 1950900 -2002.7484 -2002.7484 22.293664 42.240258 -3.8221589 28.462893 -2002.7484 0 1951000 -2002.7484 -2002.7484 -3.6155584 -3.3197917 -17.469443 9.9425597 -2002.7484 0 1951100 -2002.7484 -2002.7484 -2.8854781 -2.4350559 6.9853074 -13.206686 -2002.7484 0 1951200 -2002.7484 -2002.7484 -0.073059687 0.084736226 -0.019365553 -0.28454973 -2002.7484 0 1951300 -2002.7484 -2002.7484 -0.0091813806 0.11699123 -0.073303227 -0.071232145 -2002.7484 0 1951400 -2002.7484 -2002.7484 -0.012011914 -0.0081825996 -0.021909144 -0.0059439978 -2002.7484 0 1951500 -2002.7484 -2002.7484 -4.4891672e-05 -0.00063763442 0.00025653886 0.00024642055 -2002.7484 0 1951600 -2002.7484 -2002.7484 -9.8282754e-07 -8.4720499e-07 -1.1943169e-06 -9.0696073e-07 -2002.7484 0 1951690 -2002.7484 -2002.7484 3.7139562e-08 2.7313344e-08 5.7240077e-08 2.6865263e-08 -2002.7484 0 Loop time of 2.26006 on 1 procs for 943 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 = -2002.71333638 -2002.74843467 -2002.74843467 Force two-norm initial, final = 12.2602 5.65728e-11 Force max component initial, final = 9.94421 4.11254e-11 Final line search alpha, max atom move = 1 4.11254e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.673 | 1.673 | 1.673 | 0.0 | 74.03 Neigh | 0.29222 | 0.29222 | 0.29222 | 0.0 | 12.93 Comm | 0.089662 | 0.089662 | 0.089662 | 0.0 | 3.97 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.02 Modify | 0.0016413 | 0.0016413 | 0.0016413 | 0.0 | 0.07 Other | | 0.2031 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 165 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1951690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951690 -2002.0851 -2002.0851 4763.0582 -4009.1643 5938.3219 12360.017 -2002.0851 0 1951700 -2002.1073 -2002.1073 -4005.2624 -9291.5186 -1308.4131 -1415.8556 -2002.1073 0 1951800 -2002.1146 -2002.1146 -9.7939094 105.4141 -43.65926 -91.136567 -2002.1146 0 1951900 -2002.1146 -2002.1146 -12.935194 -11.333388 -7.3469665 -20.125226 -2002.1146 0 1952000 -2002.1146 -2002.1146 -0.70565187 -1.9460177 -0.19190618 0.02096828 -2002.1146 0 1952100 -2002.1146 -2002.1146 1.5939083 1.4509358 -0.56415056 3.8949396 -2002.1146 0 1952200 -2002.1146 -2002.1146 -0.097469619 -0.14487456 -0.0019175216 -0.14561678 -2002.1146 0 1952300 -2002.1146 -2002.1146 -0.050358842 -0.030908483 -0.099725197 -0.020442845 -2002.1146 0 1952400 -2002.1146 -2002.1146 -8.3151874e-05 -8.5671842e-05 -0.0001472681 -1.6515679e-05 -2002.1146 0 1952425 -2002.1146 -2002.1146 3.6183399e-06 3.2721274e-06 6.6676368e-06 9.1525534e-07 -2002.1146 0 Loop time of 1.99125 on 1 procs for 735 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 = -2002.08505957 -2002.11457363 -2002.11457363 Force two-norm initial, final = 10.7312 8.50165e-08 Force max component initial, final = 8.88134 2.52255e-08 Final line search alpha, max atom move = 1 2.52255e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5006 | 1.5006 | 1.5006 | 0.0 | 75.36 Neigh | 0.17961 | 0.17961 | 0.17961 | 0.0 | 9.02 Comm | 0.070302 | 0.070302 | 0.070302 | 0.0 | 3.53 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.02 Modify | 0.0012913 | 0.0012913 | 0.0012913 | 0.0 | 0.06 Other | | 0.2391 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 143 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1952425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952425 -2001.5749 -2001.5749 3970.179 -2920.1471 4534.7405 10295.944 -2001.5749 0 1952500 -2001.5945 -2001.5945 -21.456118 -63.466164 -59.044607 58.142416 -2001.5945 0 1952600 -2001.595 -2001.595 -3.8699331 -58.055498 1.6061849 44.839514 -2001.595 0 1952700 -2001.595 -2001.595 0.11086752 2.2755907 -0.038680659 -1.9043075 -2001.595 0 1952800 -2001.595 -2001.595 -0.54305686 -0.40456662 -0.5442582 -0.68034576 -2001.595 0 1952900 -2001.595 -2001.595 0.033017556 0.28078379 0.046835412 -0.22856654 -2001.595 0 1953000 -2001.595 -2001.595 0.00014418402 0.00075824231 0.00016086651 -0.00048655676 -2001.595 0 1953073 -2001.595 -2001.595 -1.9877083e-05 -1.0133309e-05 -1.9102362e-05 -3.0395578e-05 -2001.595 0 Loop time of 1.94482 on 1 procs for 648 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 = -2001.57493374 -2001.59498216 -2001.59498216 Force two-norm initial, final = 8.73603 3.87041e-08 Force max component initial, final = 7.39978 2.18449e-08 Final line search alpha, max atom move = 1 2.18449e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3422 | 1.3422 | 1.3422 | 0.0 | 69.01 Neigh | 0.29851 | 0.29851 | 0.29851 | 0.0 | 15.35 Comm | 0.086828 | 0.086828 | 0.086828 | 0.0 | 4.46 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.06 Other | | 0.2157 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1953073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953073 -2001.2159 -2001.2159 2759.7607 -1872.7217 2939.4759 7212.5279 -2001.2159 0 1953100 -2001.2253 -2001.2253 -86.425469 -1061.3281 -48.234412 850.2861 -2001.2253 0 1953200 -2001.226 -2001.226 15.917553 14.929839 16.544504 16.278317 -2001.226 0 1953300 -2001.226 -2001.226 -6.3999819 3.7204022 -4.8586693 -18.061679 -2001.226 0 1953400 -2001.226 -2001.226 0.6793608 1.0640341 0.23641252 0.73763577 -2001.226 0 1953500 -2001.226 -2001.226 0.044748536 -0.0010036668 0.077816743 0.057432531 -2001.226 0 1953586 -2001.226 -2001.226 -0.00031415143 -0.0013996846 -0.0045970761 0.0050543065 -2001.226 0 Loop time of 1.56706 on 1 procs for 513 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.21592829 -2001.22597842 -2001.22597842 Force two-norm initial, final = 6.03343 5.51533e-06 Force max component initial, final = 5.18465 3.63316e-06 Final line search alpha, max atom move = 1 3.63316e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1797 | 1.1797 | 1.1797 | 0.0 | 75.28 Neigh | 0.20124 | 0.20124 | 0.20124 | 0.0 | 12.84 Comm | 0.067638 | 0.067638 | 0.067638 | 0.0 | 4.32 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.02 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.07 Other | | 0.1171 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 124 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 : 1953586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953586 -2001.0248 -2001.0248 1458.6422 -1007.5937 1528.264 3855.2565 -2001.0248 0 1953600 -2001.0272 -2001.0272 -86.375124 444.28699 217.29153 -920.70389 -2001.0272 0 1953700 -2001.0277 -2001.0277 26.228844 334.87033 -129.53913 -126.64467 -2001.0277 0 1953800 -2001.0277 -2001.0277 6.6619593 2.639207 9.8429561 7.5037147 -2001.0277 0 1953900 -2001.0277 -2001.0277 0.24645954 0.38742942 1.3605786 -1.0086294 -2001.0277 0 1953987 -2001.0277 -2001.0277 0.11880298 0.015772755 0.17693363 0.16370256 -2001.0277 0 Loop time of 1.34844 on 1 procs for 401 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 = -2001.0247926 -2001.02772458 -2001.02772458 Force two-norm initial, final = 3.21719 0.000197902 Force max component initial, final = 2.77167 0.000127211 Final line search alpha, max atom move = 1 0.000127211 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77107 | 0.77107 | 0.77107 | 0.0 | 57.18 Neigh | 0.36187 | 0.36187 | 0.36187 | 0.0 | 26.84 Comm | 0.073716 | 0.073716 | 0.073716 | 0.0 | 5.47 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.06 Other | | 0.1407 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1953987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953987 -2001.0075 -2001.0075 74.507359 -283.92013 129.91708 377.52513 -2001.0075 0 1954000 -2001.0075 -2001.0075 42.973947 -37.871362 60.714147 106.07906 -2001.0075 0 1954100 -2001.0075 -2001.0075 -1.4829644 -3.520861 1.2759078 -2.20394 -2001.0075 0 1954200 -2001.0075 -2001.0075 -0.038849495 -0.01403147 -0.036979836 -0.06553718 -2001.0075 0 1954300 -2001.0075 -2001.0075 0.0003181485 0.0019677934 -0.00016624547 -0.00084710239 -2001.0075 0 1954400 -2001.0075 -2001.0075 3.8258053e-05 3.2530371e-05 4.4296178e-05 3.7947609e-05 -2001.0075 0 1954442 -2001.0075 -2001.0075 -9.7526063e-08 -5.5037853e-08 -8.4230442e-08 -1.533099e-07 -2001.0075 0 Loop time of 1.59308 on 1 procs for 455 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.00748716 -2001.00752278 -2001.00752278 Force two-norm initial, final = 0.369111 1.74245e-10 Force max component initial, final = 0.271434 1.10227e-10 Final line search alpha, max atom move = 1 1.10227e-10 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2544 | 1.2544 | 1.2544 | 0.0 | 78.74 Neigh | 0.075337 | 0.075337 | 0.075337 | 0.0 | 4.73 Comm | 0.042965 | 0.042965 | 0.042965 | 0.0 | 2.70 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.05 Other | | 0.2193 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 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 : 1954442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954442 -2001.1638 -2001.1638 -1105.2173 755.41533 -1140.0997 -2930.9675 -2001.1638 0 1954500 -2001.1654 -2001.1654 -142.36338 -220.57258 -46.762941 -159.75463 -2001.1654 0 1954600 -2001.1655 -2001.1655 -1.4830668 1.7766788 1.529984 -7.7558632 -2001.1655 0 1954700 -2001.1655 -2001.1655 2.5162813 -0.052451384 4.4866183 3.114677 -2001.1655 0 1954800 -2001.1655 -2001.1655 -0.73715303 -0.60748218 0.39629619 -2.0002731 -2001.1655 0 1954900 -2001.1655 -2001.1655 -0.82530646 -1.4946894 -0.50932999 -0.47190002 -2001.1655 0 1955000 -2001.1655 -2001.1655 -0.21830143 -0.48314755 -0.11895063 -0.052806127 -2001.1655 0 1955100 -2001.1655 -2001.1655 -0.026561886 -0.014729093 -0.0021316306 -0.062824936 -2001.1655 0 1955200 -2001.1655 -2001.1655 -0.0012480078 -0.0036074396 -0.020099383 0.019962799 -2001.1655 0 1955300 -2001.1655 -2001.1655 1.87712e-05 3.8556659e-06 3.8276728e-05 1.4181206e-05 -2001.1655 0 1955400 -2001.1655 -2001.1655 -2.3624274e-07 2.3861525e-07 -5.0700142e-07 -4.4034205e-07 -2001.1655 0 1955500 -2001.1655 -2001.1655 -1.9664235e-09 -1.2099842e-07 1.2327401e-07 -8.1748594e-09 -2001.1655 0 1955515 -2001.1655 -2001.1655 -6.9837992e-08 -7.2143766e-08 -8.64388e-08 -5.093141e-08 -2001.1655 0 Loop time of 2.99582 on 1 procs for 1073 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 = -2001.16376731 -2001.16547972 -2001.16547972 Force two-norm initial, final = 2.43555 1.18523e-10 Force max component initial, final = 2.10732 6.21454e-11 Final line search alpha, max atom move = 1 6.21454e-11 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2863 | 2.2863 | 2.2863 | 0.0 | 76.32 Neigh | 0.24972 | 0.24972 | 0.24972 | 0.0 | 8.34 Comm | 0.17135 | 0.17135 | 0.17135 | 0.0 | 5.72 Output | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.02 Modify | 0.0021396 | 0.0021396 | 0.0021396 | 0.0 | 0.07 Other | | 0.2857 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 1955515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955515 -2001.4891 -2001.4891 -2390.7399 1592.8285 -2494.3144 -6270.7337 -2001.4891 0 1955600 -2001.4966 -2001.4966 118.73762 11.440381 229.22448 115.54801 -2001.4966 0 1955700 -2001.4968 -2001.4968 -18.904986 -37.59556 -11.320276 -7.7991202 -2001.4968 0 1955800 -2001.4968 -2001.4968 6.9976646 9.7603759 13.594927 -2.3623092 -2001.4968 0 1955900 -2001.4968 -2001.4968 -0.97684828 -0.71236162 -0.93592941 -1.2822538 -2001.4968 0 1956000 -2001.4968 -2001.4968 -0.32549959 -1.2447672 0.37320739 -0.10493895 -2001.4968 0 1956100 -2001.4968 -2001.4968 -0.0027902622 -0.0021470788 0.0016463445 -0.0078700524 -2001.4968 0 1956200 -2001.4968 -2001.4968 0.00083501162 0.00060009682 0.0007983214 0.0011066166 -2001.4968 0 1956300 -2001.4968 -2001.4968 1.7899204e-07 6.9829658e-07 4.9602175e-07 -6.573422e-07 -2001.4968 0 1956350 -2001.4968 -2001.4968 -4.665029e-08 -4.4655902e-08 1.5243521e-10 -9.5447403e-08 -2001.4968 0 Loop time of 2.12304 on 1 procs for 835 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 = -2001.48906809 -2001.49678213 -2001.49678213 Force two-norm initial, final = 5.2107 1.75688e-10 Force max component initial, final = 4.50832 6.86228e-11 Final line search alpha, max atom move = 1 6.86228e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6678 | 1.6678 | 1.6678 | 0.0 | 78.55 Neigh | 0.15066 | 0.15066 | 0.15066 | 0.0 | 7.10 Comm | 0.085011 | 0.085011 | 0.085011 | 0.0 | 4.00 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.02 Modify | 0.0013299 | 0.0013299 | 0.0013299 | 0.0 | 0.06 Other | | 0.2179 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62573 ave 62573 max 62573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62573 Ave neighs/atom = 539.422 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1956350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956350 -2001.9703 -2001.9703 -3310.5738 2607.8345 -3695.7699 -8843.786 -2001.9703 0 1956400 -2001.9861 -2001.9861 495.31138 826.80085 424.74273 234.39055 -2001.9861 0 1956500 -2001.9866 -2001.9866 17.248981 22.693147 49.952125 -20.898327 -2001.9866 0 1956600 -2001.9867 -2001.9867 -14.334278 -15.969095 -3.6709502 -23.362788 -2001.9867 0 1956700 -2001.9867 -2001.9867 -0.65683278 -0.28797765 -0.4064373 -1.2760834 -2001.9867 0 1956800 -2001.9867 -2001.9867 0.041687447 0.037040337 0.052356316 0.035665689 -2001.9867 0 1956900 -2001.9867 -2001.9867 4.8068863e-05 -0.00032211078 -3.2349374e-05 0.00049866675 -2001.9867 0 1957000 -2001.9867 -2001.9867 5.5712502e-07 5.1513683e-07 5.4177559e-07 6.1446263e-07 -2001.9867 0 1957046 -2001.9867 -2001.9867 -2.9260993e-08 -1.7493111e-07 -9.3090669e-08 1.802388e-07 -2001.9867 0 Loop time of 1.60443 on 1 procs for 696 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 = -2001.97031605 -2001.98665272 -2001.98665272 Force two-norm initial, final = 7.47517 3.08956e-10 Force max component initial, final = 6.35746 1.29571e-10 Final line search alpha, max atom move = 1 1.29571e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1303 | 1.1303 | 1.1303 | 0.0 | 70.45 Neigh | 0.25444 | 0.25444 | 0.25444 | 0.0 | 15.86 Comm | 0.069037 | 0.069037 | 0.069037 | 0.0 | 4.30 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.02 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.08 Other | | 0.1491 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62645 ave 62645 max 62645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62645 Ave neighs/atom = 540.043 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1957046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957046 -2002.5765 -2002.5765 -4161.8778 3434.6595 -4926.181 -10994.112 -2002.5765 0 1957100 -2002.6011 -2002.6011 -900.85234 -1321.855 -1063.9506 -316.75145 -2002.6011 0 1957200 -2002.6022 -2002.6022 26.876098 37.014318 17.527858 26.086119 -2002.6022 0 1957300 -2002.6022 -2002.6022 0.71454823 7.267041 -3.8259125 -1.2974838 -2002.6022 0 1957400 -2002.6022 -2002.6022 -6.2902536 -11.263694 -4.2718583 -3.3352083 -2002.6022 0 1957500 -2002.6022 -2002.6022 -0.44569588 0.41503528 -1.3453073 -0.40681559 -2002.6022 0 1957600 -2002.6022 -2002.6022 -0.036823458 -0.47124392 -0.54517032 0.90594387 -2002.6022 0 1957700 -2002.6022 -2002.6022 0.055426647 0.32379044 -0.31835088 0.16084038 -2002.6022 0 1957800 -2002.6022 -2002.6022 0.016713536 -0.011192373 0.104685 -0.043352014 -2002.6022 0 1957900 -2002.6022 -2002.6022 0.0013138948 0.00084714656 -3.2860527e-05 0.0031273982 -2002.6022 0 1958000 -2002.6022 -2002.6022 -3.9992886e-06 -1.0346296e-06 -4.5172499e-06 -6.4459862e-06 -2002.6022 0 1958100 -2002.6022 -2002.6022 -1.4372617e-07 2.8877298e-07 -4.4089374e-07 -2.7905776e-07 -2002.6022 0 1958200 -2002.6022 -2002.6022 -1.4198583e-08 -2.0162061e-07 2.896802e-07 -1.3065534e-07 -2002.6022 0 1958239 -2002.6022 -2002.6022 -3.5512141e-08 -1.6904953e-07 -1.473864e-07 2.098995e-07 -2002.6022 0 Loop time of 2.5028 on 1 procs for 1193 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 = -2002.57646145 -2002.60218005 -2002.60218005 Force two-norm initial, final = 9.41688 2.22935e-10 Force max component initial, final = 7.90196 1.5087e-10 Final line search alpha, max atom move = 1 1.5087e-10 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9215 | 1.9215 | 1.9215 | 0.0 | 76.77 Neigh | 0.19875 | 0.19875 | 0.19875 | 0.0 | 7.94 Comm | 0.10639 | 0.10639 | 0.10639 | 0.0 | 4.25 Output | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.03 Modify | 0.0016491 | 0.0016491 | 0.0016491 | 0.0 | 0.07 Other | | 0.2739 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62645 ave 62645 max 62645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62645 Ave neighs/atom = 540.043 Neighbor list builds = 144 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1958239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958239 -2003.2543 -2003.2543 -4751.2355 4344.6452 -6095.838 -12502.514 -2003.2543 0 1958300 -2003.2851 -2003.2851 -357.02126 -224.32564 -54.573336 -792.1648 -2003.2851 0 1958400 -2003.2866 -2003.2866 -11.749865 -30.789133 -27.182942 22.722481 -2003.2866 0 1958500 -2003.2866 -2003.2866 0.76843832 0.51730447 1.1241282 0.66388229 -2003.2866 0 1958600 -2003.2866 -2003.2866 0.31782318 2.1726186 -8.1452231 6.926074 -2003.2866 0 1958700 -2003.2866 -2003.2866 0.055199346 0.013860175 0.21997061 -0.068232746 -2003.2866 0 1958800 -2003.2866 -2003.2866 -0.0081263368 -0.074439502 0.29972927 -0.24966878 -2003.2866 0 1958900 -2003.2866 -2003.2866 0.00019245987 0.00039466881 0.00071418958 -0.0005314788 -2003.2866 0 1959000 -2003.2866 -2003.2866 -9.6060023e-06 2.7943276e-05 3.6924485e-05 -9.3685768e-05 -2003.2866 0 1959096 -2003.2866 -2003.2866 -1.552077e-08 -1.0806592e-07 2.2152514e-07 -1.6002153e-07 -2003.2866 0 Loop time of 2.30556 on 1 procs for 857 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 = -2003.25434086 -2003.28658959 -2003.28658959 Force two-norm initial, final = 10.9079 2.54229e-10 Force max component initial, final = 8.98428 1.59166e-10 Final line search alpha, max atom move = 1 1.59166e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6875 | 1.6875 | 1.6875 | 0.0 | 73.19 Neigh | 0.23938 | 0.23938 | 0.23938 | 0.0 | 10.38 Comm | 0.13178 | 0.13178 | 0.13178 | 0.0 | 5.72 Output | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.02 Modify | 0.0017533 | 0.0017533 | 0.0017533 | 0.0 | 0.08 Other | | 0.2447 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62669 ave 62669 max 62669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62669 Ave neighs/atom = 540.25 Neighbor list builds = 170 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1959096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959096 -2003.9141 -2003.9141 -4402.9371 5425.1233 -7118.0462 -11515.888 -2003.9141 0 1959100 -2003.9297 -2003.9297 -1624.705 7906.4138 -298.88735 -12481.641 -2003.9297 0 1959200 -2003.9433 -2003.9433 316.92762 709.765 22.316221 218.70164 -2003.9433 0 1959300 -2003.9435 -2003.9435 27.950815 -2.1015084 5.3782457 80.575707 -2003.9435 0 1959400 -2003.9436 -2003.9436 -9.9739914 -8.8494728 -21.400172 0.32767061 -2003.9436 0 1959500 -2003.9436 -2003.9436 -0.1057355 -1.0426362 0.59120728 0.13422247 -2003.9436 0 1959600 -2003.9436 -2003.9436 -0.010864919 -0.034199969 -0.050618673 0.052223883 -2003.9436 0 1959700 -2003.9436 -2003.9436 0.0010375695 0.022756917 -0.016242671 -0.0034015381 -2003.9436 0 1959800 -2003.9436 -2003.9436 -0.00013024535 -0.00077288367 -0.00040872017 0.0007908678 -2003.9436 0 1959900 -2003.9436 -2003.9436 -3.1341876e-07 -9.8553994e-07 -1.7836789e-07 2.2365155e-07 -2003.9436 0 1959928 -2003.9436 -2003.9436 -4.8509051e-07 -8.0990073e-08 -4.2042331e-07 -9.5385814e-07 -2003.9436 0 Loop time of 2.48125 on 1 procs for 832 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 = -2003.91410715 -2003.94355287 -2003.94355287 Force two-norm initial, final = 10.8793 7.60082e-10 Force max component initial, final = 8.2734 6.85322e-10 Final line search alpha, max atom move = 1 6.85322e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7826 | 1.7826 | 1.7826 | 0.0 | 71.84 Neigh | 0.30019 | 0.30019 | 0.30019 | 0.0 | 12.10 Comm | 0.14966 | 0.14966 | 0.14966 | 0.0 | 6.03 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.02 Modify | 0.0014694 | 0.0014694 | 0.0014694 | 0.0 | 0.06 Other | | 0.2469 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62733 ave 62733 max 62733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62733 Ave neighs/atom = 540.802 Neighbor list builds = 158 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1959928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959928 -2004.4106 -2004.4106 -3214.0583 6649.8327 -7792.971 -8499.0366 -2004.4106 0 1960000 -2004.4272 -2004.4272 -317.13895 2.4073949 -1002.0842 48.259913 -2004.4272 0 1960100 -2004.4274 -2004.4274 15.613374 22.787196 5.7824586 18.270468 -2004.4274 0 1960200 -2004.4274 -2004.4274 6.302827 3.0056981 16.757222 -0.85443952 -2004.4274 0 1960300 -2004.4274 -2004.4274 0.39410084 0.58756852 0.24322912 0.35150487 -2004.4274 0 1960400 -2004.4274 -2004.4274 0.61758243 0.29256305 1.16373 0.39645421 -2004.4274 0 1960500 -2004.4274 -2004.4274 -0.051262683 -0.11561309 0.29375388 -0.33192884 -2004.4274 0 1960600 -2004.4274 -2004.4274 0.24260486 0.48341462 0.30704832 -0.062648352 -2004.4274 0 1960696 -2004.4274 -2004.4274 0.043893002 0.025166066 0.067868097 0.038644842 -2004.4274 0 Loop time of 2.55014 on 1 procs for 768 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.41062523 -2004.42744921 -2004.42744921 Force two-norm initial, final = 9.80544 6.29107e-05 Force max component initial, final = 6.10472 4.87518e-05 Final line search alpha, max atom move = 1 4.87518e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7511 | 1.7511 | 1.7511 | 0.0 | 68.67 Neigh | 0.46875 | 0.46875 | 0.46875 | 0.0 | 18.38 Comm | 0.10235 | 0.10235 | 0.10235 | 0.0 | 4.01 Output | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.02 Modify | 0.0014639 | 0.0014639 | 0.0014639 | 0.0 | 0.06 Other | | 0.2261 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62701 ave 62701 max 62701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62701 Ave neighs/atom = 540.526 Neighbor list builds = 190 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1960696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960696 -2004.5561 -2004.5561 -878.76667 7667.9117 -7972.4292 -2331.7825 -2004.5561 0 1960700 -2004.5579 -2004.5579 1735.1387 1589.6129 1455.1111 2160.6922 -2004.5579 0 1960800 -2004.5588 -2004.5588 -1.5404708 -36.051261 14.773837 16.656012 -2004.5588 0 1960900 -2004.5588 -2004.5588 -1.1799776 0.74590948 -1.2875056 -2.9983366 -2004.5588 0 1961000 -2004.5588 -2004.5588 0.11714305 0.131109 0.13785436 0.08246577 -2004.5588 0 1961100 -2004.5588 -2004.5588 -7.4071163e-05 -0.00027505194 -0.00025875026 0.00031158871 -2004.5588 0 1961165 -2004.5588 -2004.5588 4.4717092e-08 6.0319042e-07 -5.2247312e-07 5.3433979e-08 -2004.5588 0 Loop time of 1.66948 on 1 procs for 469 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 = -2004.55612697 -2004.55882059 -2004.55882059 Force two-norm initial, final = 8.14083 1.10411e-09 Force max component initial, final = 5.72562 4.3306e-10 Final line search alpha, max atom move = 1 4.3306e-10 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2402 | 1.2402 | 1.2402 | 0.0 | 74.28 Neigh | 0.18749 | 0.18749 | 0.18749 | 0.0 | 11.23 Comm | 0.03645 | 0.03645 | 0.03645 | 0.0 | 2.18 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.05 Other | | 0.2043 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 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 : 1961165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961165 -2004.1724 -2004.1724 2625.0673 8286.912 -7456.69 7044.98 -2004.1724 0 1961200 -2004.1831 -2004.1831 136.85685 -113.1422 305.07134 218.64141 -2004.1831 0 1961300 -2004.1839 -2004.1839 -1.0355949 4.548144 4.3219539 -11.976883 -2004.1839 0 1961400 -2004.1839 -2004.1839 8.4604817 1.9128102 23.400969 0.067665732 -2004.1839 0 1961500 -2004.1839 -2004.1839 -0.21221713 0.033231243 -0.65475591 -0.015126724 -2004.1839 0 1961600 -2004.1839 -2004.1839 -0.056437287 0.074348493 -0.048124381 -0.19553597 -2004.1839 0 1961700 -2004.1839 -2004.1839 -0.00029740463 -0.00046307578 -0.00046819589 3.9057772e-05 -2004.1839 0 1961800 -2004.1839 -2004.1839 -4.8399646e-05 -0.00017152596 0.00022575002 -0.00019942299 -2004.1839 0 1961900 -2004.1839 -2004.1839 1.0084312e-06 -2.5874194e-07 1.8989425e-06 1.3850929e-06 -2004.1839 0 1962000 -2004.1839 -2004.1839 1.9508035e-07 6.5892848e-07 -2.7791068e-07 2.0422327e-07 -2004.1839 0 1962069 -2004.1839 -2004.1839 1.9837026e-07 4.4054649e-07 9.3575397e-08 6.0988898e-08 -2004.1839 0 Loop time of 2.79521 on 1 procs for 904 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 = -2004.17240731 -2004.18386017 -2004.18386017 Force two-norm initial, final = 9.64288 3.50113e-10 Force max component initial, final = 5.95124 3.1634e-10 Final line search alpha, max atom move = 1 3.1634e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1918 | 2.1918 | 2.1918 | 0.0 | 78.41 Neigh | 0.19401 | 0.19401 | 0.19401 | 0.0 | 6.94 Comm | 0.12066 | 0.12066 | 0.12066 | 0.0 | 4.32 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.01 Modify | 0.014888 | 0.014888 | 0.014888 | 0.0 | 0.53 Other | | 0.2735 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 121 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1962069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962069 -2003.1939 -2003.1939 6759.8461 8228.8137 -6224.5696 18275.294 -2003.1939 0 1962100 -2003.2533 -2003.2533 -2533.5632 -3660.2428 -1439.8498 -2500.597 -2003.2533 0 1962200 -2003.2583 -2003.2583 -124.20648 -69.8595 -110.90009 -191.85984 -2003.2583 0 1962300 -2003.2584 -2003.2584 69.863004 87.209216 32.487727 89.892069 -2003.2584 0 1962400 -2003.2584 -2003.2584 8.2840049 17.396382 -13.427704 20.883336 -2003.2584 0 1962500 -2003.2584 -2003.2584 -2.7685942 -4.1509262 -4.9218665 0.76701001 -2003.2584 0 1962600 -2003.2584 -2003.2584 -1.553378 -1.7910602 2.5114698 -5.3805436 -2003.2584 0 1962700 -2003.2584 -2003.2584 1.071278 -0.98206707 1.8428229 2.3530782 -2003.2584 0 1962800 -2003.2584 -2003.2584 0.0034635858 -0.70807897 0.78414042 -0.065670694 -2003.2584 0 1962900 -2003.2584 -2003.2584 0.062006655 -0.0093987053 -0.055122493 0.25054116 -2003.2584 0 1963000 -2003.2584 -2003.2584 0.13439665 0.094399634 0.10100835 0.20778197 -2003.2584 0 1963007 -2003.2584 -2003.2584 -0.072583145 -0.026426478 -0.12867733 -0.062645624 -2003.2584 0 Loop time of 2.29066 on 1 procs for 938 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 = -2003.19385693 -2003.25837425 -2003.25837425 Force two-norm initial, final = 15.7863 0.000111131 Force max component initial, final = 13.1259 9.24675e-05 Final line search alpha, max atom move = 1 9.24675e-05 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7158 | 1.7158 | 1.7158 | 0.0 | 74.91 Neigh | 0.29595 | 0.29595 | 0.29595 | 0.0 | 12.92 Comm | 0.088895 | 0.088895 | 0.088895 | 0.0 | 3.88 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.02 Modify | 0.0015318 | 0.0015318 | 0.0015318 | 0.0 | 0.07 Other | | 0.1881 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62682 ave 62682 max 62682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62682 Ave neighs/atom = 540.362 Neighbor list builds = 206 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1963007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963007 -2001.735 -2001.735 10360.987 7065.7832 -4702.5809 28719.758 -2001.735 0 1963100 -2001.8815 -2001.8815 -2193.3049 -2462.0174 -1827.7164 -2290.1809 -2001.8815 0 1963200 -2001.8825 -2001.8825 9.0782257 21.313851 4.6518667 1.2689595 -2001.8825 0 1963300 -2001.8826 -2001.8826 -3.6632254 -4.0492031 5.1739111 -12.114384 -2001.8826 0 1963400 -2001.8826 -2001.8826 -0.79067343 -0.44591608 -0.97069546 -0.95540875 -2001.8826 0 1963500 -2001.8826 -2001.8826 -5.1882808 -3.5820876 -4.0973698 -7.885385 -2001.8826 0 1963600 -2001.8826 -2001.8826 -1.4608483 -1.370452 -2.2234731 -0.78861974 -2001.8826 0 1963700 -2001.8826 -2001.8826 0.0062155996 0.0075370294 0.020909742 -0.0097999727 -2001.8826 0 1963800 -2001.8826 -2001.8826 8.274841e-06 3.6903979e-06 4.0317868e-06 1.7102338e-05 -2001.8826 0 1963872 -2001.8826 -2001.8826 2.3145044e-08 3.796684e-08 3.9074793e-08 -7.6065017e-09 -2001.8826 0 Loop time of 2.18628 on 1 procs for 865 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 = -2001.73495702 -2001.88257358 -2001.88257358 Force two-norm initial, final = 22.7207 6.57004e-11 Force max component initial, final = 20.6333 2.80893e-11 Final line search alpha, max atom move = 1 2.80893e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5515 | 1.5515 | 1.5515 | 0.0 | 70.97 Neigh | 0.33603 | 0.33603 | 0.33603 | 0.0 | 15.37 Comm | 0.10736 | 0.10736 | 0.10736 | 0.0 | 4.91 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.02 Modify | 0.0012538 | 0.0012538 | 0.0012538 | 0.0 | 0.06 Other | | 0.1897 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 194 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1963872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963872 -2000.0258 -2000.0258 12716.62 5317.2329 -3180.5157 36013.143 -2000.0258 0 1963900 -2000.2288 -2000.2288 -4967.9179 469.86455 -12169.204 -3204.4145 -2000.2288 0 1964000 -2000.2422 -2000.2422 -262.95001 -201.61972 -220.72345 -366.50688 -2000.2422 0 1964100 -2000.2444 -2000.2444 -21.267943 -23.766914 -1.6411181 -38.395798 -2000.2444 0 1964200 -2000.2445 -2000.2445 10.885057 -6.8971474 19.872065 19.680255 -2000.2445 0 1964300 -2000.2445 -2000.2445 1.0999272 1.8796007 2.38602 -0.96583909 -2000.2445 0 1964400 -2000.2445 -2000.2445 -0.051347757 -0.13467354 -0.45280587 0.43343614 -2000.2445 0 1964500 -2000.2445 -2000.2445 -0.049046347 0.096704449 -0.0089919436 -0.23485155 -2000.2445 0 1964600 -2000.2445 -2000.2445 0.0084124729 -0.035911679 0.040872858 0.020276239 -2000.2445 0 1964700 -2000.2445 -2000.2445 -1.6972192e-06 -0.00013047756 -2.0720255e-05 0.00014610616 -2000.2445 0 1964800 -2000.2445 -2000.2445 -3.0084661e-08 -1.9864507e-07 3.95001e-08 6.8890991e-08 -2000.2445 0 1964900 -2000.2445 -2000.2445 3.653658e-09 1.4869387e-08 -1.2817597e-08 8.9091843e-09 -2000.2445 0 1964918 -2000.2445 -2000.2445 -4.4857697e-08 -1.4234811e-08 -7.1483328e-08 -4.8854951e-08 -2000.2445 0 Loop time of 2.28694 on 1 procs for 1046 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.02578003 -2000.24445167 -2000.24445167 Force two-norm initial, final = 27.7737 7.05114e-11 Force max component initial, final = 25.8848 5.14106e-11 Final line search alpha, max atom move = 1 5.14106e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7084 | 1.7084 | 1.7084 | 0.0 | 74.70 Neigh | 0.25058 | 0.25058 | 0.25058 | 0.0 | 10.96 Comm | 0.13545 | 0.13545 | 0.13545 | 0.0 | 5.92 Output | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.02 Modify | 0.0017331 | 0.0017331 | 0.0017331 | 0.0 | 0.08 Other | | 0.1902 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8067 ave 8067 max 8067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 Neighbor list builds = 202 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1964918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964918 -1998.2745 -1998.2745 13622.34 3390.3624 -1972.7303 39449.388 -1998.2745 0 1965000 -1998.5258 -1998.5258 -67.488332 449.81223 -529.82856 -122.44866 -1998.5258 0 1965100 -1998.5276 -1998.5276 41.06703 -45.097741 157.48899 10.809844 -1998.5276 0 1965200 -1998.5277 -1998.5277 -55.963137 -109.88017 -27.53941 -30.469834 -1998.5277 0 1965300 -1998.5277 -1998.5277 0.84998038 0.62285714 0.7862104 1.1408736 -1998.5277 0 1965400 -1998.5277 -1998.5277 2.6655368 7.8432797 -4.6761667 4.8294974 -1998.5277 0 1965500 -1998.5277 -1998.5277 -0.16194874 -0.03807443 0.070367555 -0.51813935 -1998.5277 0 1965600 -1998.5277 -1998.5277 0.13001331 0.30782727 -0.22520676 0.30741941 -1998.5277 0 1965700 -1998.5277 -1998.5277 0.00016888184 0.0011802122 -0.012050023 0.011376456 -1998.5277 0 1965800 -1998.5277 -1998.5277 1.9774533e-06 2.8041688e-06 3.2374699e-06 -1.0927874e-07 -1998.5277 0 1965900 -1998.5277 -1998.5277 1.6149619e-07 2.2693844e-07 3.3249846e-07 -7.4948328e-08 -1998.5277 0 1966000 -1998.5277 -1998.5277 5.6314857e-08 3.6031296e-08 9.4114685e-08 3.879859e-08 -1998.5277 0 1966029 -1998.5277 -1998.5277 -2.632093e-08 6.0431284e-08 -6.6078642e-08 -7.3315433e-08 -1998.5277 0 Loop time of 2.97978 on 1 procs for 1111 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 = -1998.27453223 -1998.52773161 -1998.52773161 Force two-norm initial, final = 30.123 9.04678e-11 Force max component initial, final = 28.3705 5.27206e-11 Final line search alpha, max atom move = 1 5.27206e-11 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3082 | 2.3082 | 2.3082 | 0.0 | 77.46 Neigh | 0.24442 | 0.24442 | 0.24442 | 0.0 | 8.20 Comm | 0.12073 | 0.12073 | 0.12073 | 0.0 | 4.05 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.02 Modify | 0.0018356 | 0.0018356 | 0.0018356 | 0.0 | 0.06 Other | | 0.3042 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 198 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 : 1966029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966029 -1996.6213 -1996.6213 13240.205 1460.0648 -1131.6606 39392.21 -1996.6213 0 1966100 -1996.8616 -1996.8616 82.877888 238.84877 45.311042 -35.526149 -1996.8616 0 1966200 -1996.8667 -1996.8667 -16.681558 -16.148764 -33.959485 0.063574238 -1996.8667 0 1966300 -1996.8667 -1996.8667 -24.264968 -46.74944 -22.311607 -3.7338578 -1996.8667 0 1966400 -1996.8667 -1996.8667 -1.1354963 -1.3349712 -2.6145797 0.54306186 -1996.8667 0 1966500 -1996.8667 -1996.8667 -0.0099933144 0.079368577 -0.053296288 -0.056052232 -1996.8667 0 1966600 -1996.8667 -1996.8667 -0.0027726003 -0.0001994137 -0.010084153 0.001965766 -1996.8667 0 1966700 -1996.8667 -1996.8667 -2.2844541e-05 0.00030737456 -4.0511489e-06 -0.00037185703 -1996.8667 0 1966800 -1996.8667 -1996.8667 2.6013622e-05 2.810586e-05 2.5815335e-05 2.4119671e-05 -1996.8667 0 1966855 -1996.8667 -1996.8667 -1.1567742e-07 1.1991748e-08 -2.5855299e-07 -1.0047101e-07 -1996.8667 0 Loop time of 2.24235 on 1 procs for 826 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 = -1996.62127439 -1996.86670919 -1996.86670919 Force two-norm initial, final = 29.9474 3.26147e-10 Force max component initial, final = 28.3474 1.8617e-10 Final line search alpha, max atom move = 1 1.8617e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7096 | 1.7096 | 1.7096 | 0.0 | 76.24 Neigh | 0.24131 | 0.24131 | 0.24131 | 0.0 | 10.76 Comm | 0.12854 | 0.12854 | 0.12854 | 0.0 | 5.73 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0013161 | 0.0013161 | 0.0013161 | 0.0 | 0.06 Other | | 0.1613 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 210 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1966855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966855 -1995.1209 -1995.1209 12281.179 151.55407 -593.82326 37285.805 -1995.1209 0 1966900 -1995.3312 -1995.3312 -3572.2498 -5268.8351 -3789.2812 -1658.6333 -1995.3312 0 1967000 -1995.3374 -1995.3374 17.518183 -11.165816 -24.08456 87.804924 -1995.3374 0 1967100 -1995.3375 -1995.3375 8.0107607 -30.202283 22.267492 31.967073 -1995.3375 0 1967200 -1995.3375 -1995.3375 12.749139 19.746903 4.5256716 13.974842 -1995.3375 0 1967300 -1995.3375 -1995.3375 0.15344298 0.43424422 0.18074418 -0.15465946 -1995.3375 0 1967400 -1995.3375 -1995.3375 -0.057945185 -0.0028933137 -0.28265758 0.11171534 -1995.3375 0 1967500 -1995.3375 -1995.3375 0.0074437735 -0.10181076 -0.0054255404 0.12956762 -1995.3375 0 1967600 -1995.3375 -1995.3375 0.013314514 0.010778247 0.014597255 0.014568039 -1995.3375 0 1967700 -1995.3375 -1995.3375 6.7902551e-06 1.6955502e-05 2.4210925e-05 -2.0795661e-05 -1995.3375 0 1967800 -1995.3375 -1995.3375 -2.6750618e-07 -4.4462164e-07 -1.6949719e-07 -1.8839973e-07 -1995.3375 0 1967806 -1995.3375 -1995.3375 -4.3850973e-08 5.1489557e-08 1.4372881e-07 -3.2677128e-07 -1995.3375 0 Loop time of 2.30226 on 1 procs for 951 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 = -1995.12091154 -1995.33749385 -1995.33749385 Force two-norm initial, final = 28.289 2.68226e-10 Force max component initial, final = 26.8488 2.3529e-10 Final line search alpha, max atom move = 1 2.3529e-10 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7834 | 1.7834 | 1.7834 | 0.0 | 77.46 Neigh | 0.22423 | 0.22423 | 0.22423 | 0.0 | 9.74 Comm | 0.081763 | 0.081763 | 0.081763 | 0.0 | 3.55 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.02 Modify | 0.0016036 | 0.0016036 | 0.0016036 | 0.0 | 0.07 Other | | 0.2108 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 191 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1967806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967806 -1993.7988 -1993.7988 11167.54 -361.57357 -226.1518 34090.347 -1993.7988 0 1967900 -1993.9765 -1993.9765 534.8434 913.62705 -234.7752 925.67834 -1993.9765 0 1968000 -1993.9779 -1993.9779 26.242019 35.251027 31.825269 11.64976 -1993.9779 0 1968100 -1993.978 -1993.978 -24.833221 -65.731147 13.169855 -21.938371 -1993.978 0 1968200 -1993.978 -1993.978 4.9747449 -1.4248124 3.0373935 13.311654 -1993.978 0 1968300 -1993.978 -1993.978 -0.12490063 0.36606974 0.39112306 -1.1318947 -1993.978 0 1968346 -1993.978 -1993.978 -0.16537611 -0.22216618 -0.13160899 -0.14235314 -1993.978 0 Loop time of 1.83842 on 1 procs for 540 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 = -1993.79875086 -1993.97796938 -1993.97796938 Force two-norm initial, final = 25.8269 0.000270582 Force max component initial, final = 24.5629 0.000160184 Final line search alpha, max atom move = 1 0.000160184 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1868 | 1.1868 | 1.1868 | 0.0 | 64.56 Neigh | 0.36641 | 0.36641 | 0.36641 | 0.0 | 19.93 Comm | 0.10478 | 0.10478 | 0.10478 | 0.0 | 5.70 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.02 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.05 Other | | 0.1792 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 207 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1968346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968346 -1992.6616 -1992.6616 9724.4037 -947.34034 35.461026 30085.09 -1992.6616 0 1968400 -1992.7963 -1992.7963 -1176.6578 -750.005 -676.96375 -2103.0046 -1992.7963 0 1968500 -1992.8012 -1992.8012 -36.973509 16.203114 -107.84221 -19.281431 -1992.8012 0 1968600 -1992.8012 -1992.8012 9.7602784 -17.857186 79.821489 -32.683468 -1992.8012 0 1968700 -1992.8012 -1992.8012 1.8445729 3.1934299 11.410914 -9.0706246 -1992.8012 0 1968800 -1992.8012 -1992.8012 3.1210056 1.4449314 4.5616803 3.3564051 -1992.8012 0 1968900 -1992.8012 -1992.8012 1.2704782 1.6349715 1.3551678 0.82129535 -1992.8012 0 1969000 -1992.8012 -1992.8012 -0.38028943 -0.47274513 0.022736195 -0.69085935 -1992.8012 0 1969100 -1992.8012 -1992.8012 -0.66730893 -0.70602977 -0.47396554 -0.82193147 -1992.8012 0 1969200 -1992.8012 -1992.8012 -0.024172945 -0.1252703 -0.01347936 0.066230822 -1992.8012 0 1969300 -1992.8012 -1992.8012 -0.0074958699 -0.024255976 0.0017044982 6.386819e-05 -1992.8012 0 1969400 -1992.8012 -1992.8012 -1.128435e-05 -4.8017704e-05 5.3837508e-05 -3.9672854e-05 -1992.8012 0 1969500 -1992.8012 -1992.8012 -2.2759161e-07 -1.7260492e-06 2.5274354e-07 7.9053089e-07 -1992.8012 0 1969572 -1992.8012 -1992.8012 -7.7924691e-08 -2.3833902e-07 -1.1534101e-07 1.1990595e-07 -1992.8012 0 Loop time of 3.85909 on 1 procs for 1226 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 = -1992.66156605 -1992.80122923 -1992.80122923 Force two-norm initial, final = 22.7791 2.15005e-10 Force max component initial, final = 21.6898 1.71933e-10 Final line search alpha, max atom move = 1 1.71933e-10 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.023 | 3.023 | 3.023 | 0.0 | 78.34 Neigh | 0.26792 | 0.26792 | 0.26792 | 0.0 | 6.94 Comm | 0.13826 | 0.13826 | 0.13826 | 0.0 | 3.58 Output | 0.016665 | 0.016665 | 0.016665 | 0.0 | 0.43 Modify | 0.033163 | 0.033163 | 0.033163 | 0.0 | 0.86 Other | | 0.3801 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62498 ave 62498 max 62498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62498 Ave neighs/atom = 538.776 Neighbor list builds = 215 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1969572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969572 -1991.701 -1991.701 8140.9418 -1304.4828 11.587728 25715.721 -1991.701 0 1969600 -1991.7961 -1991.7961 -294.53797 -210.10594 -327.79704 -345.71093 -1991.7961 0 1969700 -1991.8042 -1991.8042 -408.53891 -588.49481 -195.843 -441.27893 -1991.8042 0 1969800 -1991.8043 -1991.8043 8.7491217 42.589207 30.871853 -47.213695 -1991.8043 0 1969900 -1991.8043 -1991.8043 41.312696 37.462689 62.996622 23.478778 -1991.8043 0 1970000 -1991.8043 -1991.8043 -0.93512533 3.0976843 -4.1518419 -1.7512184 -1991.8043 0 1970100 -1991.8043 -1991.8043 3.2569933 3.8925608 3.7374829 2.1409362 -1991.8043 0 1970200 -1991.8043 -1991.8043 -0.039969539 -0.01621655 -0.034732321 -0.068959745 -1991.8043 0 1970300 -1991.8043 -1991.8043 4.9631752e-05 -0.0004674095 0.00010628597 0.00051001878 -1991.8043 0 1970333 -1991.8043 -1991.8043 -2.7179119e-05 -4.4348126e-05 -9.3486902e-06 -2.7840542e-05 -1991.8043 0 Loop time of 1.62513 on 1 procs for 761 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 = -1991.70104483 -1991.80426261 -1991.80426261 Force two-norm initial, final = 19.4766 3.85144e-08 Force max component initial, final = 18.5496 3.20063e-08 Final line search alpha, max atom move = 1 3.20063e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1893 | 1.1893 | 1.1893 | 0.0 | 73.18 Neigh | 0.21233 | 0.21233 | 0.21233 | 0.0 | 13.07 Comm | 0.078074 | 0.078074 | 0.078074 | 0.0 | 4.80 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.02 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.07 Other | | 0.1438 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62402 ave 62402 max 62402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62402 Ave neighs/atom = 537.948 Neighbor list builds = 180 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 : 1970333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970333 -1990.9061 -1990.9061 6723.7307 -1347.4402 59.255486 21459.377 -1990.9061 0 1970400 -1990.9771 -1990.9771 -456.65858 -49.515981 -451.8357 -868.62405 -1990.9771 0 1970500 -1990.9787 -1990.9787 41.084105 22.97865 -32.492135 132.7658 -1990.9787 0 1970600 -1990.9787 -1990.9787 -85.805705 -187.49577 27.322903 -97.244247 -1990.9787 0 1970700 -1990.9787 -1990.9787 -7.5378368 -2.0750442 -20.194996 -0.3434706 -1990.9787 0 1970800 -1990.9787 -1990.9787 -0.23848017 -2.5023617 2.4042333 -0.61731202 -1990.9787 0 1970900 -1990.9787 -1990.9787 0.07964165 0.039783865 0.036388261 0.16275282 -1990.9787 0 1970975 -1990.9787 -1990.9787 0.099209097 0.095580262 0.067414835 0.13463219 -1990.9787 0 Loop time of 1.94817 on 1 procs for 642 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 = -1990.9061121 -1990.97872478 -1990.97872478 Force two-norm initial, final = 16.2538 0.000141073 Force max component initial, final = 15.4865 9.716e-05 Final line search alpha, max atom move = 1 9.716e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4792 | 1.4792 | 1.4792 | 0.0 | 75.93 Neigh | 0.2147 | 0.2147 | 0.2147 | 0.0 | 11.02 Comm | 0.088936 | 0.088936 | 0.088936 | 0.0 | 4.57 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.02 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.05 Other | | 0.1639 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62418 ave 62418 max 62418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62418 Ave neighs/atom = 538.086 Neighbor list builds = 162 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1970975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970975 -1990.2683 -1990.2683 5241.6662 -1472.3153 -34.882403 17232.196 -1990.2683 0 1971000 -1990.3111 -1990.3111 -4232.0828 -4602.6827 -5409.5052 -2684.0606 -1990.3111 0 1971100 -1990.3157 -1990.3157 -57.531359 352.27457 -36.30473 -488.56392 -1990.3157 0 1971200 -1990.3158 -1990.3158 40.238686 46.754447 4.8371074 69.124503 -1990.3158 0 1971300 -1990.3158 -1990.3158 -4.9025295 -9.3030691 -6.1186545 0.71413506 -1990.3158 0 1971400 -1990.3158 -1990.3158 -1.9071746 -1.4994285 -1.274017 -2.9480784 -1990.3158 0 1971500 -1990.3158 -1990.3158 0.0069594211 0.13349701 -0.070900341 -0.041718407 -1990.3158 0 1971600 -1990.3158 -1990.3158 0.011255131 0.014514139 0.0059455012 0.013305752 -1990.3158 0 1971700 -1990.3158 -1990.3158 -4.3652798e-05 0.00019547281 -0.00026176282 -6.4668382e-05 -1990.3158 0 1971800 -1990.3158 -1990.3158 -7.2119345e-08 -4.3984204e-07 -1.8097836e-07 4.0446236e-07 -1990.3158 0 1971818 -1990.3158 -1990.3158 1.8429658e-08 1.9323725e-07 2.1326669e-07 -3.5121497e-07 -1990.3158 0 Loop time of 1.97652 on 1 procs for 843 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 = -1990.26825464 -1990.31582946 -1990.31582946 Force two-norm initial, final = 13.069 3.29591e-10 Force max component initial, final = 12.4408 2.53561e-10 Final line search alpha, max atom move = 1 2.53561e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4184 | 1.4184 | 1.4184 | 0.0 | 71.76 Neigh | 0.28633 | 0.28633 | 0.28633 | 0.0 | 14.49 Comm | 0.078028 | 0.078028 | 0.078028 | 0.0 | 3.95 Output | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.02 Modify | 0.0013583 | 0.0013583 | 0.0013583 | 0.0 | 0.07 Other | | 0.1919 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8067 ave 8067 max 8067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62466 ave 62466 max 62466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62466 Ave neighs/atom = 538.5 Neighbor list builds = 193 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1971818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971818 -1989.7783 -1989.7783 4060.7031 -1090.52 -19.35262 13291.982 -1989.7783 0 1971900 -1989.8065 -1989.8065 122.43635 -211.42627 406.13667 172.59864 -1989.8065 0 1972000 -1989.8069 -1989.8069 -34.334888 41.843864 -68.860779 -75.987748 -1989.8069 0 1972100 -1989.8069 -1989.8069 13.677221 -9.4165158 40.250039 10.198139 -1989.8069 0 1972200 -1989.8069 -1989.8069 -3.7759537 -0.41012486 -6.583589 -4.3341473 -1989.8069 0 1972300 -1989.8069 -1989.8069 -0.71151768 2.2858849 -1.6277557 -2.7926822 -1989.8069 0 1972400 -1989.8069 -1989.8069 -0.35416791 -0.53274296 -0.64211032 0.11234955 -1989.8069 0 1972500 -1989.8069 -1989.8069 0.41547875 0.77387169 0.48032178 -0.0077572072 -1989.8069 0 1972600 -1989.8069 -1989.8069 -0.034368063 -0.14716264 -0.052663878 0.096722332 -1989.8069 0 1972669 -1989.8069 -1989.8069 -0.0020159227 0.00091697869 -0.00031096501 -0.0066537818 -1989.8069 0 Loop time of 2.7017 on 1 procs for 851 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 = -1989.77834448 -1989.80694486 -1989.80694486 Force two-norm initial, final = 10.0722 4.93691e-06 Force max component initial, final = 9.59929 4.80529e-06 Final line search alpha, max atom move = 1 4.80529e-06 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0941 | 2.0941 | 2.0941 | 0.0 | 77.51 Neigh | 0.20022 | 0.20022 | 0.20022 | 0.0 | 7.41 Comm | 0.10622 | 0.10622 | 0.10622 | 0.0 | 3.93 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.01 Modify | 0.0013218 | 0.0013218 | 0.0013218 | 0.0 | 0.05 Other | | 0.2995 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62418 ave 62418 max 62418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62418 Ave neighs/atom = 538.086 Neighbor list builds = 158 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1972669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972669 -1989.4287 -1989.4287 2906.8877 -788.62745 110.88114 9398.4095 -1989.4287 0 1972700 -1989.4424 -1989.4424 -400.03996 590.15844 -1273.7375 -516.54084 -1989.4424 0 1972800 -1989.4434 -1989.4434 -14.052193 -56.713281 17.939197 -3.3824937 -1989.4434 0 1972900 -1989.4434 -1989.4434 0.87911745 2.2780233 2.7153092 -2.3559801 -1989.4434 0 1973000 -1989.4434 -1989.4434 -3.1077886 -3.0137278 0.80943614 -7.1190741 -1989.4434 0 1973100 -1989.4434 -1989.4434 -0.024274848 -0.043086065 -0.063419476 0.033680998 -1989.4434 0 1973200 -1989.4434 -1989.4434 -0.0010888692 -0.0021485173 0.007584394 -0.0087024843 -1989.4434 0 1973300 -1989.4434 -1989.4434 5.0009111e-06 -0.000154096 6.203188e-05 0.00010706686 -1989.4434 0 1973400 -1989.4434 -1989.4434 5.971928e-07 -1.3285961e-06 3.2531789e-06 -1.3300433e-07 -1989.4434 0 1973500 -1989.4434 -1989.4434 1.2707781e-07 6.1924729e-08 2.0286977e-07 1.1643894e-07 -1989.4434 0 1973507 -1989.4434 -1989.4434 2.0143928e-07 1.4808576e-07 3.1661449e-07 1.3961759e-07 -1989.4434 0 Loop time of 2.36728 on 1 procs for 838 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1989.42872633 -1989.44344889 -1989.44344889 Force two-norm initial, final = 7.12468 2.86668e-10 Force max component initial, final = 6.78914 2.28751e-10 Final line search alpha, max atom move = 1 2.28751e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7998 | 1.7998 | 1.7998 | 0.0 | 76.03 Neigh | 0.26634 | 0.26634 | 0.26634 | 0.0 | 11.25 Comm | 0.12083 | 0.12083 | 0.12083 | 0.0 | 5.10 Output | 0.018623 | 0.018623 | 0.018623 | 0.0 | 0.79 Modify | 0.0013652 | 0.0013652 | 0.0013652 | 0.0 | 0.06 Other | | 0.1603 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62402 ave 62402 max 62402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62402 Ave neighs/atom = 537.948 Neighbor list builds = 134 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 : 1973507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973507 -1989.2164 -1989.2164 1648.887 -625.99217 19.108971 5553.5442 -1989.2164 0 1973600 -1989.2218 -1989.2218 105.82328 14.269945 205.76216 97.437724 -1989.2218 0 1973700 -1989.2218 -1989.2218 2.0804212 1.336173 3.555201 1.3498898 -1989.2218 0 1973800 -1989.2218 -1989.2218 3.0061593 4.0647719 3.7343354 1.2193707 -1989.2218 0 1973900 -1989.2218 -1989.2218 0.672464 1.0088244 2.4648793 -1.4563117 -1989.2218 0 1974000 -1989.2218 -1989.2218 -0.11648604 -0.31261817 -0.097322572 0.060482608 -1989.2218 0 1974100 -1989.2218 -1989.2218 -0.087472653 0.069130792 0.072837379 -0.40438613 -1989.2218 0 1974200 -1989.2218 -1989.2218 -0.23333135 -0.16738313 -0.30712981 -0.2254811 -1989.2218 0 1974300 -1989.2218 -1989.2218 -0.00028605597 0.0021531791 -0.002732396 -0.00027895099 -1989.2218 0 1974400 -1989.2218 -1989.2218 -2.9116819e-06 -1.9758417e-05 1.9580081e-05 -8.5567096e-06 -1989.2218 0 1974500 -1989.2218 -1989.2218 -4.9455117e-08 -5.9417469e-08 -1.3179081e-07 4.2842929e-08 -1989.2218 0 1974544 -1989.2218 -1989.2218 -4.1975567e-08 -7.9931803e-08 -2.8840514e-08 -1.7154383e-08 -1989.2218 0 Loop time of 2.14863 on 1 procs for 1037 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 = -1989.21643853 -1989.22183363 -1989.22183363 Force two-norm initial, final = 4.2294 1.00265e-10 Force max component initial, final = 4.01247 5.77582e-11 Final line search alpha, max atom move = 1 5.77582e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6858 | 1.6858 | 1.6858 | 0.0 | 78.46 Neigh | 0.15651 | 0.15651 | 0.15651 | 0.0 | 7.28 Comm | 0.075292 | 0.075292 | 0.075292 | 0.0 | 3.50 Output | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.02 Modify | 0.022027 | 0.022027 | 0.022027 | 0.0 | 1.03 Other | | 0.2085 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62342 ave 62342 max 62342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62342 Ave neighs/atom = 537.431 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 : 1974544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974544 -1989.1356 -1989.1356 759.8415 0.83017056 25.419249 2253.2751 -1989.1356 0 1974600 -1989.1364 -1989.1364 -47.077078 9.4394993 -93.819331 -56.851403 -1989.1364 0 1974700 -1989.1364 -1989.1364 1.3199683 15.280926 9.0124276 -20.333448 -1989.1364 0 1974800 -1989.1364 -1989.1364 1.474557 -2.2999047 2.3542903 4.3692853 -1989.1364 0 1974900 -1989.1364 -1989.1364 0.8714526 -0.21257748 0.7804026 2.0465327 -1989.1364 0 1975000 -1989.1364 -1989.1364 0.10901112 0.039539181 -0.23385801 0.52135219 -1989.1364 0 1975100 -1989.1364 -1989.1364 -0.00064182021 -0.00087616373 0.00049586914 -0.001545166 -1989.1364 0 1975200 -1989.1364 -1989.1364 -0.0009440335 -0.0016921902 -6.717119e-05 -0.0010727392 -1989.1364 0 1975249 -1989.1364 -1989.1364 -6.0729823e-07 -1.2417621e-06 -6.5787285e-07 7.7740219e-08 -1989.1364 0 Loop time of 1.60638 on 1 procs for 705 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 = -1989.13558103 -1989.13642225 -1989.13642225 Force two-norm initial, final = 1.69843 1.07252e-08 Force max component initial, final = 1.62818 2.69214e-09 Final line search alpha, max atom move = 1 2.69214e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1719 | 1.1719 | 1.1719 | 0.0 | 72.95 Neigh | 0.18005 | 0.18005 | 0.18005 | 0.0 | 11.21 Comm | 0.10055 | 0.10055 | 0.10055 | 0.0 | 6.26 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.06 Other | | 0.1527 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62326 ave 62326 max 62326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62326 Ave neighs/atom = 537.293 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 : 1975249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975249 -1989.1858 -1989.1858 -477.04076 26.219774 -125.20138 -1332.1407 -1989.1858 0 1975300 -1989.1861 -1989.1861 17.446057 -1.088346 -6.5764461 60.002963 -1989.1861 0 1975400 -1989.1861 -1989.1861 -1.1409446 -0.11053118 -3.3704254 0.05812284 -1989.1861 0 1975500 -1989.1861 -1989.1861 2.9005101 2.052673 4.2428516 2.4060058 -1989.1861 0 1975600 -1989.1861 -1989.1861 0.34502799 0.78233042 0.26287136 -0.010117811 -1989.1861 0 1975700 -1989.1861 -1989.1861 -0.18885599 -0.25090254 -0.12986415 -0.18580128 -1989.1861 0 1975800 -1989.1861 -1989.1861 6.1515867e-05 0.00027655923 -0.00015464628 6.2634647e-05 -1989.1861 0 1975900 -1989.1861 -1989.1861 8.3913875e-08 -3.8468221e-07 5.2738404e-07 1.0903979e-07 -1989.1861 0 1976000 -1989.1861 -1989.1861 -1.1568989e-07 4.3674161e-09 -3.1020576e-07 -4.1231334e-08 -1989.1861 0 1976021 -1989.1861 -1989.1861 9.4885011e-08 9.3695291e-08 1.4398407e-07 4.6975674e-08 -1989.1861 0 Loop time of 1.73547 on 1 procs for 772 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 = -1989.1858435 -1989.18613813 -1989.18613813 Force two-norm initial, final = 1.00716 2.31945e-10 Force max component initial, final = 0.962633 1.04043e-10 Final line search alpha, max atom move = 1 1.04043e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3226 | 1.3226 | 1.3226 | 0.0 | 76.21 Neigh | 0.17042 | 0.17042 | 0.17042 | 0.0 | 9.82 Comm | 0.076961 | 0.076961 | 0.076961 | 0.0 | 4.43 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.02 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.07 Other | | 0.164 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62326 ave 62326 max 62326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62326 Ave neighs/atom = 537.293 Neighbor list builds = 86 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1976021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976021 -1989.3679 -1989.3679 -1511.0433 377.01213 -206.21363 -4703.9285 -1989.3679 0 1976100 -1989.3717 -1989.3717 117.64967 2.3806441 295.84035 54.728031 -1989.3717 0 1976200 -1989.3718 -1989.3718 -4.1903333 -0.50315321 7.4957168 -19.563563 -1989.3718 0 1976300 -1989.3718 -1989.3718 -0.74959564 2.3220771 1.5571779 -6.1280419 -1989.3718 0 1976400 -1989.3718 -1989.3718 -0.28243924 0.092279087 -0.58027536 -0.35932143 -1989.3718 0 1976500 -1989.3718 -1989.3718 -0.033875612 -0.058298133 -0.023768221 -0.019560481 -1989.3718 0 1976600 -1989.3718 -1989.3718 -0.096347222 -0.11148834 -0.036326476 -0.14122685 -1989.3718 0 1976700 -1989.3718 -1989.3718 -0.092049682 0.023529677 -0.13496403 -0.1647147 -1989.3718 0 1976800 -1989.3718 -1989.3718 0.00027124407 0.00026706201 0.00037448312 0.00017218706 -1989.3718 0 1976881 -1989.3718 -1989.3718 6.73278e-06 5.8869481e-06 6.1782372e-06 8.1331548e-06 -1989.3718 0 Loop time of 2.09302 on 1 procs for 860 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 = -1989.3679213 -1989.37177893 -1989.37177893 Force two-norm initial, final = 3.56224 8.53392e-09 Force max component initial, final = 3.39905 5.87697e-09 Final line search alpha, max atom move = 1 5.87697e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6078 | 1.6078 | 1.6078 | 0.0 | 76.82 Neigh | 0.13522 | 0.13522 | 0.13522 | 0.0 | 6.46 Comm | 0.090381 | 0.090381 | 0.090381 | 0.0 | 4.32 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.02 Modify | 0.0015104 | 0.0015104 | 0.0015104 | 0.0 | 0.07 Other | | 0.2577 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62405 ave 62405 max 62405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62405 Ave neighs/atom = 537.974 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 : 1976881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976881 -1989.6863 -1989.6863 -2380.0855 675.4247 -51.892233 -7763.7889 -1989.6863 0 1976900 -1989.6959 -1989.6959 -619.41959 -1870.2419 -220.43199 232.41508 -1989.6959 0 1977000 -1989.6975 -1989.6975 -36.125554 -380.06454 135.87581 135.81207 -1989.6975 0 1977100 -1989.6975 -1989.6975 -1.7656949 8.2908206 -3.2384987 -10.349407 -1989.6975 0 1977200 -1989.6975 -1989.6975 5.0400049 10.253077 -1.6303799 6.4973172 -1989.6975 0 1977300 -1989.6975 -1989.6975 -0.21301306 -2.445789 0.48205688 1.324693 -1989.6975 0 1977314 -1989.6975 -1989.6975 0.2842377 0.20909059 0.25965732 0.3839652 -1989.6975 0 Loop time of 1.30673 on 1 procs for 433 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 = -1989.68629389 -1989.69748735 -1989.69748735 Force two-norm initial, final = 5.89412 0.000540473 Force max component initial, final = 5.60954 0.000277423 Final line search alpha, max atom move = 1 0.000277423 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81621 | 0.81621 | 0.81621 | 0.0 | 62.46 Neigh | 0.29427 | 0.29427 | 0.29427 | 0.0 | 22.52 Comm | 0.087389 | 0.087389 | 0.087389 | 0.0 | 6.69 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.04 Other | | 0.1081 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62469 ave 62469 max 62469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62469 Ave neighs/atom = 538.526 Neighbor list builds = 159 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1977314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977314 -1990.1447 -1990.1447 -3466.8212 873.09976 -63.630785 -11209.933 -1990.1447 0 1977400 -1990.1676 -1990.1676 -261.25957 -80.035091 -876.49657 172.75296 -1990.1676 0 1977500 -1990.1677 -1990.1677 15.745737 -30.648585 61.550316 16.335482 -1990.1677 0 1977600 -1990.1677 -1990.1677 3.3681416 5.6085989 4.130596 0.36522981 -1990.1677 0 1977700 -1990.1677 -1990.1677 -0.068820229 -0.078920818 -0.30549321 0.17795334 -1990.1677 0 1977800 -1990.1677 -1990.1677 -0.0010881454 0.0091303165 -0.00028901274 -0.01210574 -1990.1677 0 1977807 -1990.1677 -1990.1677 0.0056837637 0.0067297426 0.011656861 -0.0013353122 -1990.1677 0 Loop time of 1.11275 on 1 procs for 493 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 = -1990.14468399 -1990.16774739 -1990.16774739 Force two-norm initial, final = 8.48951 1.0685e-05 Force max component initial, final = 8.09814 8.4192e-06 Final line search alpha, max atom move = 1 8.4192e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7863 | 0.7863 | 0.7863 | 0.0 | 70.66 Neigh | 0.1839 | 0.1839 | 0.1839 | 0.0 | 16.53 Comm | 0.047543 | 0.047543 | 0.047543 | 0.0 | 4.27 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.07 Other | | 0.09398 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62517 ave 62517 max 62517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62517 Ave neighs/atom = 538.94 Neighbor list builds = 152 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1977807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977807 -1990.75 -1990.75 -4447.0649 1063.8222 17.710526 -14422.728 -1990.75 0 1977900 -1990.7887 -1990.7887 -255.92864 -299.70229 -370.47655 -97.607078 -1990.7887 0 1978000 -1990.7889 -1990.7889 3.8788574 6.1492104 -2.4954376 7.9827995 -1990.7889 0 1978100 -1990.7889 -1990.7889 -3.3044894 -3.5594688 -0.75410139 -5.5998979 -1990.7889 0 1978200 -1990.7889 -1990.7889 -2.983949 -6.7047334 -8.8959145 6.648801 -1990.7889 0 1978300 -1990.7889 -1990.7889 -0.27118501 0.83660734 -0.48426352 -1.1658988 -1990.7889 0 1978340 -1990.7889 -1990.7889 0.14114724 0.016241734 0.11074416 0.29645583 -1990.7889 0 Loop time of 1.33171 on 1 procs for 533 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 = -1990.74995144 -1990.78894191 -1990.78894191 Force two-norm initial, final = 10.9221 0.000241156 Force max component initial, final = 10.4166 0.00021411 Final line search alpha, max atom move = 1 0.00021411 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94995 | 0.94995 | 0.94995 | 0.0 | 71.33 Neigh | 0.20829 | 0.20829 | 0.20829 | 0.0 | 15.64 Comm | 0.052273 | 0.052273 | 0.052273 | 0.0 | 3.93 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.06 Other | | 0.1202 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62517 ave 62517 max 62517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62517 Ave neighs/atom = 538.94 Neighbor list builds = 178 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1978340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978340 -1991.5105 -1991.5105 -5437.4734 1226.4596 12.957607 -17551.837 -1991.5105 0 1978400 -1991.568 -1991.568 654.51612 1314.5931 1647.9226 -998.96739 -1991.568 0 1978500 -1991.5698 -1991.5698 -15.332923 -17.242217 -16.996206 -11.760348 -1991.5698 0 1978600 -1991.5698 -1991.5698 0.80095274 12.20146 -12.349595 2.5509936 -1991.5698 0 1978700 -1991.5698 -1991.5698 9.8256513 2.5156063 25.830799 1.1305482 -1991.5698 0 1978800 -1991.5698 -1991.5698 1.4229754 5.3776396 -1.2703289 0.16161543 -1991.5698 0 1978900 -1991.5698 -1991.5698 0.7670935 0.22611793 0.12520923 1.9499533 -1991.5698 0 1979000 -1991.5698 -1991.5698 -0.0021284836 -0.002013061 0.0074296129 -0.011802003 -1991.5698 0 1979100 -1991.5698 -1991.5698 1.7791227e-06 2.1858111e-05 -1.7535233e-05 1.0144898e-06 -1991.5698 0 1979110 -1991.5698 -1991.5698 1.4850064e-06 2.4479319e-05 -7.8270879e-06 -1.2197212e-05 -1991.5698 0 Loop time of 1.56219 on 1 procs for 770 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.51054045 -1991.56978053 -1991.56978053 Force two-norm initial, final = 13.2959 2.93057e-08 Force max component initial, final = 12.6727 1.76671e-08 Final line search alpha, max atom move = 1 1.76671e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0782 | 1.0782 | 1.0782 | 0.0 | 69.02 Neigh | 0.25698 | 0.25698 | 0.25698 | 0.0 | 16.45 Comm | 0.068568 | 0.068568 | 0.068568 | 0.0 | 4.39 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.02 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.08 Other | | 0.1569 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 198 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1979110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979110 -1992.4366 -1992.4366 -6485.1079 1187.081 37.101795 -20679.507 -1992.4366 0 1979200 -1992.5195 -1992.5195 -347.52393 152.92547 -33.342903 -1162.1543 -1992.5195 0 1979300 -1992.5207 -1992.5207 -20.025514 -34.834221 -26.953357 1.7110347 -1992.5207 0 1979400 -1992.5207 -1992.5207 8.9893114 5.8785707 6.6018633 14.4875 -1992.5207 0 1979500 -1992.5207 -1992.5207 2.566949 -0.55969681 -3.0654541 11.325998 -1992.5207 0 1979600 -1992.5207 -1992.5207 0.22547927 0.19816016 0.56139651 -0.083118859 -1992.5207 0 1979700 -1992.5207 -1992.5207 0.00082711023 0.0015301772 0.00086135869 8.9794804e-05 -1992.5207 0 1979800 -1992.5207 -1992.5207 1.2393041e-06 -6.9090813e-06 5.3771046e-06 5.249889e-06 -1992.5207 0 1979832 -1992.5207 -1992.5207 2.5546956e-07 3.8537547e-07 2.7351043e-07 1.0752278e-07 -1992.5207 0 Loop time of 1.47311 on 1 procs for 722 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 = -1992.43660939 -1992.52067318 -1992.52067318 Force two-norm initial, final = 15.66 5.3264e-10 Force max component initial, final = 14.9252 2.78004e-10 Final line search alpha, max atom move = 1 2.78004e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0333 | 1.0333 | 1.0333 | 0.0 | 70.14 Neigh | 0.23392 | 0.23392 | 0.23392 | 0.0 | 15.88 Comm | 0.076188 | 0.076188 | 0.076188 | 0.0 | 5.17 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.02 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.07 Other | | 0.1284 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62533 ave 62533 max 62533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62533 Ave neighs/atom = 539.078 Neighbor list builds = 184 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1979832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979832 -1993.5355 -1993.5355 -7615.6037 879.57333 19.667624 -23746.052 -1993.5355 0 1979900 -1993.6476 -1993.6476 92.238401 -69.233776 928.81174 -582.86276 -1993.6476 0 1980000 -1993.6487 -1993.6487 167.38826 179.38999 35.786149 286.98865 -1993.6487 0 1980100 -1993.6487 -1993.6487 -304.30666 -182.72509 -247.51609 -482.67881 -1993.6487 0 1980200 -1993.6487 -1993.6487 -5.6295875 -33.476485 -0.64358268 17.231305 -1993.6487 0 1980300 -1993.6487 -1993.6487 -4.6143213 -6.6415157 -3.3198874 -3.8815607 -1993.6487 0 1980400 -1993.6487 -1993.6487 0.3747153 0.46769673 -0.39329821 1.0497474 -1993.6487 0 1980500 -1993.6487 -1993.6487 0.045326398 -0.0070204869 0.0017706273 0.14122905 -1993.6487 0 1980600 -1993.6487 -1993.6487 0.014282946 0.044801118 -0.018478372 0.016526091 -1993.6487 0 1980700 -1993.6487 -1993.6487 -0.0051714344 -0.022829769 -0.0021651632 0.0094806288 -1993.6487 0 1980800 -1993.6487 -1993.6487 -0.00057857813 -0.00050054626 -0.00033508934 -0.00090009879 -1993.6487 0 1980838 -1993.6487 -1993.6487 0.0013251714 0.00060084752 0.00023628736 0.0031383793 -1993.6487 0 Loop time of 2.17589 on 1 procs for 1006 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 = -1993.53552733 -1993.64874729 -1993.64874729 Force two-norm initial, final = 17.9728 2.39697e-06 Force max component initial, final = 17.1309 2.26411e-06 Final line search alpha, max atom move = 1 2.26411e-06 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6021 | 1.6021 | 1.6021 | 0.0 | 73.63 Neigh | 0.2386 | 0.2386 | 0.2386 | 0.0 | 10.97 Comm | 0.085567 | 0.085567 | 0.085567 | 0.0 | 3.93 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.02 Modify | 0.0015383 | 0.0015383 | 0.0015383 | 0.0 | 0.07 Other | | 0.2477 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62597 ave 62597 max 62597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62597 Ave neighs/atom = 539.629 Neighbor list builds = 194 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1980838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980838 -1994.813 -1994.813 -8717.7446 475.23465 138.64549 -26767.114 -1994.813 0 1980900 -1994.9545 -1994.9545 -496.17423 -2336.3758 -1060.878 1908.7311 -1994.9545 0 1981000 -1994.9583 -1994.9583 105.5502 40.391793 281.8401 -5.5813007 -1994.9583 0 1981100 -1994.9585 -1994.9585 -13.530675 5.5902686 -10.569054 -35.613241 -1994.9585 0 1981200 -1994.9585 -1994.9585 -4.5028311 -2.2182088 -3.2563265 -8.0339579 -1994.9585 0 1981300 -1994.9585 -1994.9585 -1.3016447 -1.6876685 -1.6036341 -0.61363156 -1994.9585 0 1981400 -1994.9585 -1994.9585 -0.001435591 -0.037256425 0.045268022 -0.01231837 -1994.9585 0 1981457 -1994.9585 -1994.9585 -0.0012996839 0.0011937356 -0.0056170468 0.00052425939 -1994.9585 0 Loop time of 1.54803 on 1 procs for 619 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 = -1994.81295172 -1994.95852743 -1994.95852743 Force two-norm initial, final = 20.2484 4.87979e-06 Force max component initial, final = 19.3005 4.04812e-06 Final line search alpha, max atom move = 1 4.04812e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0332 | 1.0332 | 1.0332 | 0.0 | 66.74 Neigh | 0.31068 | 0.31068 | 0.31068 | 0.0 | 20.07 Comm | 0.065539 | 0.065539 | 0.065539 | 0.0 | 4.23 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.02 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.07 Other | | 0.1372 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 232 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1981457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981457 -1996.2651 -1996.2651 -9642.2064 -209.46219 271.72313 -28988.88 -1996.2651 0 1981500 -1996.4317 -1996.4317 -523.99328 -254.77425 659.45285 -1976.6584 -1996.4317 0 1981600 -1996.4419 -1996.4419 -18.453496 -141.44412 -121.77154 207.85518 -1996.4419 0 1981700 -1996.4419 -1996.4419 -1.2652339 40.727979 0.098130695 -44.621811 -1996.4419 0 1981800 -1996.4419 -1996.4419 7.0271681 10.887202 6.8041796 3.3901226 -1996.4419 0 1981900 -1996.4419 -1996.4419 -9.2841872 -16.983921 -3.760707 -7.107934 -1996.4419 0 1982000 -1996.4419 -1996.4419 0.011301612 -0.33934869 -0.15896663 0.53222016 -1996.4419 0 1982100 -1996.4419 -1996.4419 -0.048635377 0.027563913 0.25180118 -0.42527123 -1996.4419 0 1982200 -1996.4419 -1996.4419 -0.018497496 0.0795218 -0.11914209 -0.015872194 -1996.4419 0 1982300 -1996.4419 -1996.4419 -0.00040349437 -0.00099239123 -0.00030398745 8.5895579e-05 -1996.4419 0 1982400 -1996.4419 -1996.4419 2.9473595e-06 7.7000875e-08 2.9182419e-06 5.8468357e-06 -1996.4419 0 1982500 -1996.4419 -1996.4419 1.2194683e-07 3.4015394e-08 5.7254303e-07 -2.4071795e-07 -1996.4419 0 1982600 -1996.4419 -1996.4419 1.6629213e-08 2.4206675e-07 3.2996274e-08 -2.2517539e-07 -1996.4419 0 1982669 -1996.4419 -1996.4419 9.2317508e-08 7.4965215e-08 9.9016093e-08 1.0297121e-07 -1996.4419 0 Loop time of 2.99777 on 1 procs for 1212 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 = -1996.26511446 -1996.44194276 -1996.44194276 Force two-norm initial, final = 21.9576 1.19105e-10 Force max component initial, final = 20.8905 7.42076e-11 Final line search alpha, max atom move = 1 7.42076e-11 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2097 | 2.2097 | 2.2097 | 0.0 | 73.71 Neigh | 0.32748 | 0.32748 | 0.32748 | 0.0 | 10.92 Comm | 0.14179 | 0.14179 | 0.14179 | 0.0 | 4.73 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.01 Modify | 0.0019155 | 0.0019155 | 0.0019155 | 0.0 | 0.06 Other | | 0.3165 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 220 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1982669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982669 -1997.8678 -1997.8678 -10275.923 -961.40428 708.95242 -30575.317 -1997.8678 0 1982700 -1998.0551 -1998.0551 -8141.8601 -8532.1609 -5753.0858 -10140.334 -1998.0551 0 1982800 -1998.0696 -1998.0696 -210.07601 -172.89535 -53.351622 -403.98106 -1998.0696 0 1982900 -1998.0698 -1998.0698 26.014313 18.631203 -34.162514 93.574249 -1998.0698 0 1983000 -1998.0699 -1998.0699 0.85221572 -0.93347566 -16.412589 19.902711 -1998.0699 0 1983100 -1998.0699 -1998.0699 1.0847933 0.38820291 6.5452674 -3.6790903 -1998.0699 0 1983200 -1998.0699 -1998.0699 -0.59090208 -7.1478856 3.899783 1.4753964 -1998.0699 0 1983300 -1998.0699 -1998.0699 -0.2664425 -0.78838025 -0.13544501 0.12449776 -1998.0699 0 1983400 -1998.0699 -1998.0699 0.0049051654 0.0031831443 -0.0071058401 0.018638192 -1998.0699 0 1983500 -1998.0699 -1998.0699 2.0539933e-05 4.1794039e-05 5.7318108e-05 -3.749235e-05 -1998.0699 0 1983552 -1998.0699 -1998.0699 7.1983094e-08 3.2821418e-08 4.0391688e-08 1.4273618e-07 -1998.0699 0 Loop time of 1.91671 on 1 procs for 883 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 = -1997.86784059 -1998.06986772 -1998.06986772 Force two-norm initial, final = 23.1995 1.41171e-10 Force max component initial, final = 22.0202 1.02804e-10 Final line search alpha, max atom move = 1 1.02804e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3542 | 1.3542 | 1.3542 | 0.0 | 70.65 Neigh | 0.28954 | 0.28954 | 0.28954 | 0.0 | 15.11 Comm | 0.096933 | 0.096933 | 0.096933 | 0.0 | 5.06 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.02 Modify | 0.0013993 | 0.0013993 | 0.0013993 | 0.0 | 0.07 Other | | 0.1743 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 237 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1983552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983552 -1999.563 -1999.563 -10613.839 -2154.4488 1292.0422 -30979.112 -1999.563 0 1983600 -1999.7664 -1999.7664 -560.09854 -448.76295 -391.04953 -840.48314 -1999.7664 0 1983700 -1999.7754 -1999.7754 185.53659 125.97597 15.220168 415.41364 -1999.7754 0 1983800 -1999.7755 -1999.7755 -25.378987 55.344121 -22.529254 -108.95183 -1999.7755 0 1983900 -1999.7755 -1999.7755 -7.1700283 -0.84956914 -14.905992 -5.7545234 -1999.7755 0 1984000 -1999.7755 -1999.7755 -5.5565243 -3.6151167 -6.5151786 -6.5392777 -1999.7755 0 1984100 -1999.7755 -1999.7755 0.67832396 0.81367241 1.4930269 -0.27172747 -1999.7755 0 1984200 -1999.7755 -1999.7755 0.66225599 1.0013463 0.70565128 0.27977037 -1999.7755 0 1984300 -1999.7755 -1999.7755 0.053774244 0.22041166 -0.058126957 -0.00096196884 -1999.7755 0 1984400 -1999.7755 -1999.7755 0.14563359 -0.22811744 0.49280647 0.17221174 -1999.7755 0 1984500 -1999.7755 -1999.7755 0.032527814 -0.12579655 -0.11750433 0.34088432 -1999.7755 0 1984600 -1999.7755 -1999.7755 0.0087156281 -0.071102135 0.095116268 0.0021327515 -1999.7755 0 1984700 -1999.7755 -1999.7755 0.00029086037 0.00016742962 0.00031115009 0.00039400138 -1999.7755 0 1984729 -1999.7755 -1999.7755 -1.9174321e-05 -2.4239069e-05 -1.8495115e-05 -1.4788779e-05 -1999.7755 0 Loop time of 2.36314 on 1 procs for 1177 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 = -1999.56302013 -1999.77553135 -1999.77553135 Force two-norm initial, final = 23.5858 3.09883e-08 Force max component initial, final = 22.2968 1.74325e-08 Final line search alpha, max atom move = 1 1.74325e-08 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.724 | 1.724 | 1.724 | 0.0 | 72.95 Neigh | 0.29199 | 0.29199 | 0.29199 | 0.0 | 12.36 Comm | 0.13685 | 0.13685 | 0.13685 | 0.0 | 5.79 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.02 Modify | 0.0020034 | 0.0020034 | 0.0020034 | 0.0 | 0.08 Other | | 0.2079 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 249 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1984729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984729 -2001.2463 -2001.2463 -10318.859 -3639.8756 2188.6762 -29505.377 -2001.2463 0 1984800 -2001.4369 -2001.4369 77.575624 -391.14348 528.3602 95.510148 -2001.4369 0 1984900 -2001.4427 -2001.4427 -31.632773 6.1356999 11.40126 -112.43528 -2001.4427 0 1985000 -2001.4427 -2001.4427 9.6366188 0.7074693 8.9494363 19.252951 -2001.4427 0 1985100 -2001.4427 -2001.4427 0.13737145 10.153413 2.6639867 -12.405285 -2001.4427 0 1985200 -2001.4427 -2001.4427 -4.0572722 -5.9791496 -1.7979939 -4.3946732 -2001.4427 0 1985300 -2001.4427 -2001.4427 -1.3969227 -2.5249929 -0.82092521 -0.84485003 -2001.4427 0 1985400 -2001.4427 -2001.4427 0.42802954 0.65501113 -0.064250623 0.69332811 -2001.4427 0 1985500 -2001.4427 -2001.4427 -0.44790837 -0.66866302 -0.6721957 -0.0028663954 -2001.4427 0 1985600 -2001.4427 -2001.4427 -0.0028292109 -0.0027748448 -0.0029400676 -0.0027727205 -2001.4427 0 1985700 -2001.4427 -2001.4427 -2.2330373e-07 -1.4305996e-05 4.5468614e-06 9.0892238e-06 -2001.4427 0 1985800 -2001.4427 -2001.4427 7.0090301e-08 -2.4827118e-07 5.9580156e-07 -1.3725947e-07 -2001.4427 0 1985806 -2001.4427 -2001.4427 4.0067076e-08 1.0586892e-07 5.2519873e-08 -3.8187567e-08 -2001.4427 0 Loop time of 2.52509 on 1 procs for 1077 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 = -2001.24629073 -2001.44273916 -2001.44273916 Force two-norm initial, final = 22.6331 1.14241e-10 Force max component initial, final = 21.2226 7.60978e-11 Final line search alpha, max atom move = 1 7.60978e-11 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9147 | 1.9147 | 1.9147 | 0.0 | 75.83 Neigh | 0.28136 | 0.28136 | 0.28136 | 0.0 | 11.14 Comm | 0.089497 | 0.089497 | 0.089497 | 0.0 | 3.54 Output | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.02 Modify | 0.0014403 | 0.0014403 | 0.0014403 | 0.0 | 0.06 Other | | 0.2375 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 177 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1985806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985806 -2002.7507 -2002.7507 -9253.4058 -5337.8866 3419.2415 -25841.572 -2002.7507 0 1985900 -2002.8972 -2002.8972 966.1751 1917.7837 512.3318 468.40983 -2002.8972 0 1986000 -2002.8986 -2002.8986 -18.102545 -18.310755 -15.582099 -20.414781 -2002.8986 0 1986100 -2002.8987 -2002.8987 -15.733722 -12.988058 -16.966206 -17.246901 -2002.8987 0 1986200 -2002.8987 -2002.8987 -3.7305394 -2.8719733 0.27300493 -8.5926497 -2002.8987 0 1986300 -2002.8987 -2002.8987 0.20662925 0.2299914 0.35820865 0.031687707 -2002.8987 0 1986400 -2002.8987 -2002.8987 -0.10124932 -0.013080515 -0.14399841 -0.14666904 -2002.8987 0 1986500 -2002.8987 -2002.8987 0.0090213636 -0.0098173896 -0.01502528 0.05190676 -2002.8987 0 1986600 -2002.8987 -2002.8987 -9.191642e-06 -1.0361281e-05 5.163375e-06 -2.237702e-05 -2002.8987 0 1986700 -2002.8987 -2002.8987 1.6930015e-07 6.1863606e-07 -3.9761515e-07 2.8687953e-07 -2002.8987 0 1986710 -2002.8987 -2002.8987 -1.9729859e-07 1.0052256e-07 -1.9552322e-07 -4.9689512e-07 -2002.8987 0 Loop time of 1.81423 on 1 procs for 904 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 = -2002.7507481 -2002.89866952 -2002.89866952 Force two-norm initial, final = 20.1556 3.92377e-10 Force max component initial, final = 18.5764 3.57242e-10 Final line search alpha, max atom move = 1 3.57242e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3513 | 1.3513 | 1.3513 | 0.0 | 74.48 Neigh | 0.19577 | 0.19577 | 0.19577 | 0.0 | 10.79 Comm | 0.086381 | 0.086381 | 0.086381 | 0.0 | 4.76 Output | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.02 Modify | 0.0014136 | 0.0014136 | 0.0014136 | 0.0 | 0.08 Other | | 0.179 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 157 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1986710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986710 -2003.8747 -2003.8747 -6974.9937 -7286.5401 5004.8125 -18643.253 -2003.8747 0 1986800 -2003.9512 -2003.9512 -98.677964 -547.34076 902.77441 -651.46754 -2003.9512 0 1986900 -2003.9518 -2003.9518 -25.48629 -52.337596 -37.921632 13.800358 -2003.9518 0 1987000 -2003.9518 -2003.9518 19.742834 30.878818 -7.8307574 36.180443 -2003.9518 0 1987100 -2003.9518 -2003.9518 -0.80286016 -0.26749229 -3.0657897 0.92470145 -2003.9518 0 1987200 -2003.9518 -2003.9518 0.0054169778 0.026111969 -0.046857817 0.036996782 -2003.9518 0 1987300 -2003.9518 -2003.9518 0.048571932 0.048339536 0.028009848 0.06936641 -2003.9518 0 1987400 -2003.9518 -2003.9518 0.00097798731 0.0004231281 0.001630187 0.00088064681 -2003.9518 0 1987407 -2003.9518 -2003.9518 -0.0011253545 -0.0013390117 -1.5931412e-05 -0.0020211203 -2003.9518 0 Loop time of 1.53891 on 1 procs for 697 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.87469837 -2003.95181264 -2003.95181264 Force two-norm initial, final = 15.5449 2.09145e-06 Force max component initial, final = 13.3953 1.45233e-06 Final line search alpha, max atom move = 1 1.45233e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0875 | 1.0875 | 1.0875 | 0.0 | 70.67 Neigh | 0.23156 | 0.23156 | 0.23156 | 0.0 | 15.05 Comm | 0.074164 | 0.074164 | 0.074164 | 0.0 | 4.82 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.03 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.07 Other | | 0.1442 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 184 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 : 1987407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987407 -2004.4508 -2004.4508 -3404.3304 -7737.5926 6706.2346 -9181.6331 -2004.4508 0 1987500 -2004.4701 -2004.4701 -110.55864 -299.94113 -166.85392 135.11914 -2004.4701 0 1987600 -2004.4704 -2004.4704 29.452993 59.086363 -1.9748546 31.24747 -2004.4704 0 1987700 -2004.4704 -2004.4704 9.7962547 6.288995 5.7265454 17.373224 -2004.4704 0 1987800 -2004.4704 -2004.4704 -1.0730563 -0.17401233 -3.365135 0.31997832 -2004.4704 0 1987900 -2004.4704 -2004.4704 -0.097595872 -0.07057885 0.23726404 -0.4594728 -2004.4704 0 1988000 -2004.4704 -2004.4704 -0.054785383 -0.07699277 -0.07525301 -0.01211037 -2004.4704 0 1988100 -2004.4704 -2004.4704 0.019217219 -0.0045152457 0.015142833 0.04702407 -2004.4704 0 1988200 -2004.4704 -2004.4704 -1.1480238e-05 -6.3975319e-06 -1.7815216e-05 -1.0227967e-05 -2004.4704 0 1988273 -2004.4704 -2004.4704 8.122644e-08 1.1350938e-07 5.5860319e-09 1.2458391e-07 -2004.4704 0 Loop time of 1.93807 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 = -2004.45079915 -2004.47038421 -2004.47038421 Force two-norm initial, final = 10.1547 1.85003e-10 Force max component initial, final = 6.59479 8.94886e-11 Final line search alpha, max atom move = 1 8.94886e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4418 | 1.4418 | 1.4418 | 0.0 | 74.39 Neigh | 0.17992 | 0.17992 | 0.17992 | 0.0 | 9.28 Comm | 0.091295 | 0.091295 | 0.091295 | 0.0 | 4.71 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0014591 | 0.0014591 | 0.0014591 | 0.0 | 0.08 Other | | 0.2234 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 166 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1988273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.585 | 4.585 | 4.585 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988273 -2004.4569 -2004.4569 94.477548 -7894.0604 7935.1015 242.39152 -2004.4569 0 1988300 -2004.4584 -2004.4584 -33.815953 -47.103945 -52.77428 -1.5696352 -2004.4584 0 1988400 -2004.4584 -2004.4584 -0.35759809 -0.59139642 -0.25174103 -0.22965681 -2004.4584 0 1988500 -2004.4584 -2004.4584 -0.19439253 -0.38127669 0.025722166 -0.22762306 -2004.4584 0 1988585 -2004.4584 -2004.4584 0.091369981 0.20706659 -0.14964608 0.21668944 -2004.4584 0 Loop time of 0.596279 on 1 procs for 312 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 = -2004.45685504 -2004.45842516 -2004.45842516 Force two-norm initial, final = 8.0403 0.000276677 Force max component initial, final = 5.69857 0.000155615 Final line search alpha, max atom move = 1 0.000155615 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46951 | 0.46951 | 0.46951 | 0.0 | 78.74 Neigh | 0.027949 | 0.027949 | 0.027949 | 0.0 | 4.69 Comm | 0.038111 | 0.038111 | 0.038111 | 0.0 | 6.39 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.03 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.07 Other | | 0.06013 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 22 Dangerous builds = 13 All done Total wall time: 1:30:51 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.41065 3.41065 3.41065 Created orthogonal box = (0 0 0) to (4.17718 2.41169 114.21) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.56957 4.82339 5.90742 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.8377 ghost atom cutoff = 10.8377 binsize = 5.41886, bins = 1 1 22 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) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -1966.2283 -1966.2283 246320.91 -19441.257 -19441.257 777845.26 -1966.2283 0 100 -1996.5837 -1996.5837 -8752.1204 1336.6061 -22184.444 -5408.5237 -1996.5837 0 200 -1996.7255 -1996.7255 100.02935 1701.2938 -1066.9795 -334.22616 -1996.7255 0 300 -1996.7815 -1996.7815 -2889.0917 -4449.7921 -516.13799 -3701.3452 -1996.7815 0 400 -1996.8012 -1996.8012 -563.20119 -638.1149 -1135.4031 83.914416 -1996.8012 0 500 -1996.8783 -1996.8783 49251.492 102158.34 36701.68 8894.4567 -1996.8783 0 600 -2001.8822 -2001.8822 -3120.6959 -8095.95 -19998.938 18732.801 -2001.8822 0 700 -2002.939 -2002.939 -13347.237 -5300.3047 -15866.553 -18874.854 -2002.939 0 800 -2003.6927 -2003.6927 2522.9355 -1850.7922 2734.4749 6685.1238 -2003.6927 0 900 -2003.8222 -2003.8222 -1102.6541 747.40573 820.73303 -4876.1009 -2003.8222 0 1000 -2003.9543 -2003.9543 343.66988 660.49819 517.31085 -146.79941 -2003.9543 0 1100 -2004.0205 -2004.0205 -33.322628 152.78355 74.814598 -327.56603 -2004.0205 0 1200 -2004.0378 -2004.0378 -232.44113 -230.61913 -99.471934 -367.23232 -2004.0378 0 1300 -2004.0481 -2004.0481 -664.01194 405.08542 -1204.5133 -1192.608 -2004.0481 0 1400 -2004.0693 -2004.0693 -10.728256 944.85528 -709.67519 -267.36486 -2004.0693 0 1500 -2004.0704 -2004.0704 49.301391 54.1779 40.507031 53.219242 -2004.0704 0 1600 -2004.0718 -2004.0718 383.30365 265.69155 367.66445 516.55496 -2004.0718 0 1700 -2004.0722 -2004.0722 5.2125195 -2.5859843 12.360688 5.8628546 -2004.0722 0 1800 -2004.0722 -2004.0722 4.6597314 -2.2637112 12.379326 3.8635799 -2004.0722 0 1900 -2004.0722 -2004.0722 -0.98635557 3.7312036 -1.5930931 -5.0971772 -2004.0722 0 2000 -2004.0722 -2004.0722 -0.08296039 -0.2265266 0.11957677 -0.14193134 -2004.0722 0 2100 -2004.0722 -2004.0722 -0.23878716 -0.47202739 0.16856514 -0.41289924 -2004.0722 0 2200 -2004.0722 -2004.0722 -0.064565296 -0.026715796 -0.23666996 0.069689868 -2004.0722 0 2300 -2004.0722 -2004.0722 -0.0027834518 -0.0026605876 -0.0040837492 -0.0016060185 -2004.0722 0 2400 -2004.0722 -2004.0722 -0.00048597504 -0.0039285602 0.0026902384 -0.00021960335 -2004.0722 0 2500 -2004.0722 -2004.0722 1.0070262e-05 2.6017079e-05 1.1603694e-05 -7.4099874e-06 -2004.0722 0 2600 -2004.0722 -2004.0722 7.8038125e-06 0.00017235123 -0.00014821822 -7.2156703e-07 -2004.0722 0 2700 -2004.0722 -2004.0722 -3.6296432e-07 9.3256854e-07 -2.1699332e-06 1.4847171e-07 -2004.0722 0 2800 -2004.0722 -2004.0722 3.8225615e-08 2.3559658e-07 -6.7196217e-08 -5.3723518e-08 -2004.0722 0 2867 -2004.0722 -2004.0722 2.4039816e-08 4.8306234e-08 3.1925484e-08 -8.1122694e-09 -2004.0722 0 Loop time of 8.08358 on 1 procs for 2867 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 = -1966.22831984 -2004.07221981 -2004.07221981 Force two-norm initial, final = 626.697 5.29604e-11 Force max component initial, final = 558.589 3.47724e-11 Final line search alpha, max atom move = 1 3.47724e-11 Iterations, force evaluations = 2867 5728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2935 | 5.2935 | 5.2935 | 0.0 | 65.48 Neigh | 1.6585 | 1.6585 | 1.6585 | 0.0 | 20.52 Comm | 0.39808 | 0.39808 | 0.39808 | 0.0 | 4.92 Output | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7323 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8008 ave 8008 max 8008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 1108 Dangerous builds = 663 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.583 | 4.583 | 4.583 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2867 -1966.0053 -1966.0053 245066.12 51115.055 -87941.938 772025.24 -1966.0053 0 2900 -1995.2577 -1995.2577 -27268.078 -9048.0085 -45154.736 -27601.49 -1995.2577 0 3000 -1996.0147 -1996.0147 -2853.9176 -3641.0382 -4295.4966 -625.21784 -1996.0147 0 3100 -1996.2116 -1996.2116 611.21142 2690.8289 -2460.8012 1603.6065 -1996.2116 0 3200 -2001.4477 -2001.4477 5050.4082 7600.3335 5598.3224 1952.5688 -2001.4477 0 3300 -2003.1987 -2003.1987 8474.8254 11126.255 14873.455 -575.23381 -2003.1987 0 3400 -2003.6606 -2003.6606 -17.452833 843.45761 762.65495 -1658.4711 -2003.6606 0 3500 -2003.9503 -2003.9503 -3220.9513 713.90627 -1669.0002 -8707.76 -2003.9503 0 3600 -2004.3796 -2004.3796 5367.5111 2437.8045 6807.2155 6857.5133 -2004.3796 0 3700 -2004.4874 -2004.4874 -545.37871 -1506.3956 -288.00695 158.2664 -2004.4874 0 3800 -2004.5069 -2004.5069 526.20741 712.86059 367.30542 498.45624 -2004.5069 0 3900 -2004.5151 -2004.5151 -395.82843 -583.65499 -191.80665 -412.02364 -2004.5151 0 4000 -2004.5196 -2004.5196 -581.49034 -1166.229 -666.01594 87.773885 -2004.5196 0 4100 -2004.522 -2004.522 855.08505 1351.8739 1954.5272 -741.14596 -2004.522 0 4200 -2004.5227 -2004.5227 50.200213 32.224 35.517991 82.858647 -2004.5227 0 4300 -2004.5234 -2004.5234 -75.817237 -76.28092 -54.044775 -97.126016 -2004.5234 0 4400 -2004.5242 -2004.5242 -6.3070144 -25.489212 9.7518403 -3.1836714 -2004.5242 0 4500 -2004.5244 -2004.5244 -159.78984 -355.60841 12.416648 -136.17776 -2004.5244 0 4600 -2004.5248 -2004.5248 -171.38463 -375.97639 -176.58149 38.403998 -2004.5248 0 4700 -2004.5249 -2004.5249 -1.7487682 -8.4780556 10.82692 -7.5951686 -2004.5249 0 4800 -2004.5249 -2004.5249 12.191915 18.019924 5.3224151 13.233405 -2004.5249 0 4900 -2004.5249 -2004.5249 0.17649048 11.559107 -15.1421 4.1124639 -2004.5249 0 5000 -2004.5249 -2004.5249 -17.118522 -7.523259 16.117992 -59.950298 -2004.5249 0 5100 -2004.5249 -2004.5249 -1.5021504 -3.6135509 3.0468013 -3.9397017 -2004.5249 0 5200 -2004.5249 -2004.5249 -0.36792966 -0.5610434 -2.3533711 1.8106255 -2004.5249 0 5300 -2004.5249 -2004.5249 -1.2405106 -0.30132227 -1.3782808 -2.0419286 -2004.5249 0 5400 -2004.5249 -2004.5249 0.41567259 -0.15557576 2.4897425 -1.087149 -2004.5249 0 5474 -2004.5249 -2004.5249 0.1692516 0.18308991 0.66260162 -0.33793671 -2004.5249 0 Loop time of 6.90292 on 1 procs for 2607 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 = -1966.00527701 -2004.52490968 -2004.52490968 Force two-norm initial, final = 625.192 0.000741567 Force max component initial, final = 554.487 0.000476903 Final line search alpha, max atom move = 1 0.000476903 Iterations, force evaluations = 2607 5210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1831 | 4.1831 | 4.1831 | 0.0 | 60.60 Neigh | 1.8089 | 1.8089 | 1.8089 | 0.0 | 26.20 Comm | 0.36004 | 0.36004 | 0.36004 | 0.0 | 5.22 Output | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5498 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 1224 Dangerous builds = 720 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5474 -2004.5185 -2004.5185 44.269712 -1296.4694 1312.4938 116.78481 -2004.5185 0 5500 -2004.5185 -2004.5185 -9.7001527 5.7647701 -36.465594 1.6003662 -2004.5185 0 5600 -2004.5185 -2004.5185 -0.43826529 -0.3715488 -0.35862744 -0.58461962 -2004.5185 0 5700 -2004.5185 -2004.5185 0.0040396338 0.00030889339 -0.0045427165 0.016352725 -2004.5185 0 5800 -2004.5185 -2004.5185 0.00040328015 0.00037500161 0.00098186718 -0.00014702833 -2004.5185 0 5900 -2004.5185 -2004.5185 3.9865961e-07 4.6994581e-07 3.2351267e-07 4.0252036e-07 -2004.5185 0 5961 -2004.5185 -2004.5185 4.2188321e-07 2.9620519e-07 3.2131282e-07 6.4813162e-07 -2004.5185 0 Loop time of 1.01015 on 1 procs for 487 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 = -2004.51845099 -2004.51849624 -2004.51849624 Force two-norm initial, final = 1.32785 5.74822e-10 Force max component initial, final = 0.942548 4.65446e-10 Final line search alpha, max atom move = 1 4.65446e-10 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82246 | 0.82246 | 0.82246 | 0.0 | 81.42 Neigh | 0.019584 | 0.019584 | 0.019584 | 0.0 | 1.94 Comm | 0.034866 | 0.034866 | 0.034866 | 0.0 | 3.45 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.08 Other | | 0.1323 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 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 : 5961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5961 -2004.4996 -2004.4996 128.80337 -1281.4806 1326.105 341.78562 -2004.4996 0 6000 -2004.4997 -2004.4997 -4.7819538 0.99794484 -9.650989 -5.6928174 -2004.4997 0 6100 -2004.4997 -2004.4997 -2.0272503 3.5680284 -2.9457545 -6.7040246 -2004.4997 0 6175 -2004.4997 -2004.4997 1.2310352 1.0376805 0.97233943 1.6830858 -2004.4997 0 Loop time of 0.446775 on 1 procs for 214 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 = -2004.49963608 -2004.49970261 -2004.49970261 Force two-norm initial, final = 1.34976 0.00161842 Force max component initial, final = 0.952324 0.00120868 Final line search alpha, max atom move = 1 0.00120868 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36141 | 0.36141 | 0.36141 | 0.0 | 80.89 Neigh | 0.029854 | 0.029854 | 0.029854 | 0.0 | 6.68 Comm | 0.016336 | 0.016336 | 0.016336 | 0.0 | 3.66 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.07 Other | | 0.03873 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 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 : 6175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6175 -2004.4691 -2004.4691 210.16182 -1262.7397 1337.7677 555.45746 -2004.4691 0 6200 -2004.4692 -2004.4692 -12.164959 -30.659013 5.8903313 -11.726195 -2004.4692 0 6300 -2004.4692 -2004.4692 0.67091302 0.4205768 1.0835199 0.50864239 -2004.4692 0 6400 -2004.4692 -2004.4692 -0.14102469 -0.14630285 -0.11796875 -0.15880247 -2004.4692 0 6500 -2004.4692 -2004.4692 -0.0012500538 -0.0025672884 -0.0029919944 0.0018091212 -2004.4692 0 6600 -2004.4692 -2004.4692 4.0916671e-07 2.5524856e-06 -3.357384e-06 2.0323985e-06 -2004.4692 0 6700 -2004.4692 -2004.4692 4.8903279e-07 1.0859966e-06 3.9896266e-07 -1.7860851e-08 -2004.4692 0 6716 -2004.4692 -2004.4692 2.9155795e-08 3.5322072e-08 3.7723241e-08 1.4422074e-08 -2004.4692 0 Loop time of 1.68227 on 1 procs for 541 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 = -2004.46913021 -2004.46923575 -2004.46923575 Force two-norm initial, final = 1.38737 6.50179e-11 Force max component initial, final = 0.960705 2.70897e-11 Final line search alpha, max atom move = 1 2.70897e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3977 | 1.3977 | 1.3977 | 0.0 | 83.08 Neigh | 0.052625 | 0.052625 | 0.052625 | 0.0 | 3.13 Comm | 0.057868 | 0.057868 | 0.057868 | 0.0 | 3.44 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.06 Other | | 0.1729 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 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 : 6716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6716 -2004.4277 -2004.4277 284.1548 -1243.7994 1343.9191 752.3447 -2004.4277 0 6800 -2004.4278 -2004.4278 3.4249492 17.138579 1.3146533 -8.1783848 -2004.4278 0 6900 -2004.4278 -2004.4278 1.1849977 5.8978075 -6.3998455 4.0570313 -2004.4278 0 7000 -2004.4278 -2004.4278 -0.84313189 -0.69828076 -1.2641821 -0.56693286 -2004.4278 0 7100 -2004.4278 -2004.4278 -0.0062300295 -0.14066793 0.12225001 -0.00027216678 -2004.4278 0 7200 -2004.4278 -2004.4278 -0.00075135384 -0.0015938575 -0.00057681677 -8.3387213e-05 -2004.4278 0 7300 -2004.4278 -2004.4278 -0.00012468442 1.87183e-05 0.0002458608 -0.00063863235 -2004.4278 0 7400 -2004.4278 -2004.4278 -0.00047044348 -0.00032726324 -0.00048417406 -0.00059989314 -2004.4278 0 7500 -2004.4278 -2004.4278 -3.7187951e-08 2.1919248e-07 -2.7884219e-08 -3.0287211e-07 -2004.4278 0 7585 -2004.4278 -2004.4278 -3.4555786e-08 5.7742994e-08 -1.6029863e-07 -1.1117237e-09 -2004.4278 0 Loop time of 2.17972 on 1 procs for 869 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 = -2004.42768959 -2004.42784818 -2004.42784818 Force two-norm initial, final = 1.43487 1.42664e-10 Force max component initial, final = 0.965131 1.15115e-10 Final line search alpha, max atom move = 1 1.15115e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6298 | 1.6298 | 1.6298 | 0.0 | 74.77 Neigh | 0.19618 | 0.19618 | 0.19618 | 0.0 | 9.00 Comm | 0.14547 | 0.14547 | 0.14547 | 0.0 | 6.67 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.02 Modify | 0.0015643 | 0.0015643 | 0.0015643 | 0.0 | 0.07 Other | | 0.2063 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 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 : 7585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7585 -2004.3761 -2004.3761 354.22415 -1221.8008 1347.5285 936.94476 -2004.3761 0 7600 -2004.3763 -2004.3763 -86.251526 -245.97339 -1.6719587 -11.109231 -2004.3763 0 7700 -2004.3763 -2004.3763 4.5824077 36.851971 -5.1566823 -17.948066 -2004.3763 0 7800 -2004.3763 -2004.3763 0.51613272 -2.374114 2.2005322 1.72198 -2004.3763 0 7900 -2004.3763 -2004.3763 -1.9185401 -0.45465411 -2.3766881 -2.9242782 -2004.3763 0 8000 -2004.3763 -2004.3763 -0.00062036856 0.0050261754 -0.015977787 0.0090905057 -2004.3763 0 8100 -2004.3763 -2004.3763 0.00034066191 0.00091953881 0.00011776247 -1.5315542e-05 -2004.3763 0 8200 -2004.3763 -2004.3763 -3.6480927e-05 -3.512511e-05 -5.0258276e-05 -2.4059395e-05 -2004.3763 0 8300 -2004.3763 -2004.3763 -5.4173334e-07 9.2568901e-07 -2.6549912e-06 1.041022e-07 -2004.3763 0 8397 -2004.3763 -2004.3763 -8.0217917e-08 -1.2998368e-07 5.7957885e-08 -1.6862795e-07 -2004.3763 0 Loop time of 2.19809 on 1 procs for 812 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 = -2004.37610396 -2004.37632602 -2004.37632602 Force two-norm initial, final = 1.4891 1.96114e-10 Force max component initial, final = 0.967736 1.21101e-10 Final line search alpha, max atom move = 1 1.21101e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8029 | 1.8029 | 1.8029 | 0.0 | 82.02 Neigh | 0.073328 | 0.073328 | 0.073328 | 0.0 | 3.34 Comm | 0.094426 | 0.094426 | 0.094426 | 0.0 | 4.30 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.01 Modify | 0.0015066 | 0.0015066 | 0.0015066 | 0.0 | 0.07 Other | | 0.2256 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 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 : 8397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8397 -2004.3152 -2004.3152 418.96242 -1198.0324 1347.711 1107.2087 -2004.3152 0 8400 -2004.3152 -2004.3152 220.78539 -132.25745 172.59153 622.02208 -2004.3152 0 8500 -2004.3155 -2004.3155 1.2589563 4.9411646 0.088572668 -1.2528683 -2004.3155 0 8600 -2004.3155 -2004.3155 -0.013384404 0.38264242 -0.071016366 -0.35177926 -2004.3155 0 8700 -2004.3155 -2004.3155 0.046188816 0.029909232 0.02108103 0.087576186 -2004.3155 0 8800 -2004.3155 -2004.3155 0.00080967718 -0.020230178 0.016131794 0.0065274164 -2004.3155 0 8900 -2004.3155 -2004.3155 8.3639087e-08 8.60653e-08 1.8863676e-07 -2.3784799e-08 -2004.3155 0 8913 -2004.3155 -2004.3155 1.3771571e-07 1.2359715e-06 8.1548671e-07 -1.6383111e-06 -2004.3155 0 Loop time of 1.04975 on 1 procs for 516 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 = -2004.31518502 -2004.31547757 -2004.31547757 Force two-norm initial, final = 1.54616 1.62245e-09 Force max component initial, final = 0.967882 1.17657e-09 Final line search alpha, max atom move = 1 1.17657e-09 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84105 | 0.84105 | 0.84105 | 0.0 | 80.12 Neigh | 0.068318 | 0.068318 | 0.068318 | 0.0 | 6.51 Comm | 0.040148 | 0.040148 | 0.040148 | 0.0 | 3.82 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.08 Other | | 0.09915 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 8913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8913 -2004.2458 -2004.2458 478.26333 -1172.7354 1344.5821 1262.9434 -2004.2458 0 9000 -2004.2461 -2004.2461 0.060584727 -12.77457 28.569895 -15.613571 -2004.2461 0 9100 -2004.2461 -2004.2461 -0.89923817 3.8374573 -2.5140241 -4.0211477 -2004.2461 0 9200 -2004.2461 -2004.2461 0.025448063 -0.010781639 0.073460236 0.013665594 -2004.2461 0 9300 -2004.2461 -2004.2461 0.064269507 0.058110283 0.06220433 0.072493907 -2004.2461 0 9400 -2004.2461 -2004.2461 8.1596471e-06 7.1291335e-05 -5.6380492e-05 9.5680975e-06 -2004.2461 0 9500 -2004.2461 -2004.2461 -4.5844699e-07 -1.7074887e-07 -6.0095795e-07 -6.0363415e-07 -2004.2461 0 9519 -2004.2461 -2004.2461 -5.6769038e-08 -3.3097041e-08 -2.4583604e-07 1.0862597e-07 -2004.2461 0 Loop time of 1.38108 on 1 procs for 606 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 = -2004.24575574 -2004.24612261 -2004.24612261 Force two-norm initial, final = 1.60316 2.23964e-10 Force max component initial, final = 0.965652 1.76552e-10 Final line search alpha, max atom move = 1 1.76552e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.016 | 1.016 | 1.016 | 0.0 | 73.57 Neigh | 0.17536 | 0.17536 | 0.17536 | 0.0 | 12.70 Comm | 0.058284 | 0.058284 | 0.058284 | 0.0 | 4.22 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.06 Other | | 0.1304 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 80 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 : 9519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9519 -2004.1686 -2004.1686 532.08526 -1146.1388 1338.2809 1404.1137 -2004.1686 0 9600 -2004.1691 -2004.1691 -59.095799 -159.25329 33.753772 -51.787881 -2004.1691 0 9700 -2004.1691 -2004.1691 1.6400345 1.72665 1.5000419 1.6934118 -2004.1691 0 9800 -2004.1691 -2004.1691 -0.47711826 -1.3064427 -0.64498936 0.5200773 -2004.1691 0 9900 -2004.1691 -2004.1691 -0.12845453 -0.05184433 -0.47005443 0.13653517 -2004.1691 0 10000 -2004.1691 -2004.1691 -0.0022055628 -0.0061168841 -0.00060595381 0.0001061495 -2004.1691 0 10100 -2004.1691 -2004.1691 -2.4477802e-06 2.9804862e-06 7.6592483e-06 -1.7983075e-05 -2004.1691 0 10200 -2004.1691 -2004.1691 1.5925263e-07 -3.392135e-07 6.7727906e-07 1.3969233e-07 -2004.1691 0 10213 -2004.1691 -2004.1691 -2.5315848e-07 9.7864452e-09 -8.9402859e-07 1.247667e-07 -2004.1691 0 Loop time of 1.64953 on 1 procs for 694 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 = -2004.16864055 -2004.16908277 -2004.16908277 Force two-norm initial, final = 1.6579 6.51054e-10 Force max component initial, final = 1.00843 6.42079e-10 Final line search alpha, max atom move = 1 6.42079e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3521 | 1.3521 | 1.3521 | 0.0 | 81.97 Neigh | 0.073908 | 0.073908 | 0.073908 | 0.0 | 4.48 Comm | 0.066533 | 0.066533 | 0.066533 | 0.0 | 4.03 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.02 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.06 Other | | 0.1556 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 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 : 10213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10213 -2004.0847 -2004.0847 580.44474 -1118.4566 1328.9656 1530.8252 -2004.0847 0 10300 -2004.0852 -2004.0852 -28.314757 -13.20321 -29.495998 -42.245063 -2004.0852 0 10400 -2004.0852 -2004.0852 -0.85758405 -3.1832015 -1.1102389 1.7206882 -2004.0852 0 10494 -2004.0852 -2004.0852 0.16549 0.26264122 0.15360584 0.080222933 -2004.0852 0 Loop time of 0.668952 on 1 procs for 281 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 = -2004.08465678 -2004.08517291 -2004.08517291 Force two-norm initial, final = 1.70874 0.000316089 Force max component initial, final = 1.09946 0.000188645 Final line search alpha, max atom move = 1 0.000188645 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45864 | 0.45864 | 0.45864 | 0.0 | 68.56 Neigh | 0.1263 | 0.1263 | 0.1263 | 0.0 | 18.88 Comm | 0.02778 | 0.02778 | 0.02778 | 0.0 | 4.15 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.08 Other | | 0.05564 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 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 : 10494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10494 -2003.9946 -2003.9946 623.575 -1089.6242 1316.9621 1643.3871 -2003.9946 0 10500 -2003.995 -2003.995 411.46273 1.9698115 1264.6951 -32.276707 -2003.995 0 10600 -2003.9952 -2003.9952 -19.701308 -10.953384 -40.906401 -7.2441396 -2003.9952 0 10700 -2003.9952 -2003.9952 0.034738488 -0.1234227 -0.55816982 0.78580798 -2003.9952 0 10800 -2003.9952 -2003.9952 -0.15790719 0.0070028576 -0.54005486 0.059330444 -2003.9952 0 10900 -2003.9952 -2003.9952 0.25933991 0.083254737 0.63830139 0.05646362 -2003.9952 0 11000 -2003.9952 -2003.9952 0.00089478508 0.00011723629 0.00020525622 0.0023618627 -2003.9952 0 11100 -2003.9952 -2003.9952 -0.00011491237 -0.00010356203 -0.00014152405 -9.9651039e-05 -2003.9952 0 11200 -2003.9952 -2003.9952 3.0553486e-06 3.1034077e-06 1.3871454e-06 4.6754928e-06 -2003.9952 0 11258 -2003.9952 -2003.9952 3.0112936e-07 4.5652321e-07 1.6173412e-07 2.8513075e-07 -2003.9952 0 Loop time of 1.54995 on 1 procs for 764 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 = -2003.9946071 -2003.99519369 -2003.99519369 Force two-norm initial, final = 1.75452 4.99343e-10 Force max component initial, final = 1.18033 3.27912e-10 Final line search alpha, max atom move = 1 3.27912e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2582 | 1.2582 | 1.2582 | 0.0 | 81.18 Neigh | 0.079532 | 0.079532 | 0.079532 | 0.0 | 5.13 Comm | 0.052242 | 0.052242 | 0.052242 | 0.0 | 3.37 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.02 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.07 Other | | 0.1586 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 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 : 11258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11258 -2003.8993 -2003.8993 661.09046 -1060.6091 1301.9902 1741.8903 -2003.8993 0 11300 -2003.8999 -2003.8999 -116.39737 -127.87179 -127.46156 -93.858766 -2003.8999 0 11400 -2003.8999 -2003.8999 4.7155358 9.210323 8.7326328 -3.7963486 -2003.8999 0 11500 -2003.8999 -2003.8999 -0.48255767 -0.48741796 -0.64947903 -0.31077603 -2003.8999 0 11600 -2003.8999 -2003.8999 -0.0036368884 0.024023546 0.18449465 -0.21942886 -2003.8999 0 11700 -2003.8999 -2003.8999 1.3765231e-06 0.00050012158 0.00079390716 -0.0012898992 -2003.8999 0 11800 -2003.8999 -2003.8999 1.7239687e-07 3.8062628e-06 -3.9244024e-06 6.353302e-07 -2003.8999 0 11809 -2003.8999 -2003.8999 2.2739322e-06 1.2026404e-06 3.5562235e-06 2.0629327e-06 -2003.8999 0 Loop time of 1.06645 on 1 procs for 551 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.89927342 -2003.89992524 -2003.89992524 Force two-norm initial, final = 1.79435 3.56977e-09 Force max component initial, final = 1.25111 2.55426e-09 Final line search alpha, max atom move = 1 2.55426e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79733 | 0.79733 | 0.79733 | 0.0 | 74.76 Neigh | 0.11991 | 0.11991 | 0.11991 | 0.0 | 11.24 Comm | 0.046752 | 0.046752 | 0.046752 | 0.0 | 4.38 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.03 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.09 Other | | 0.1012 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 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 : 11809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11809 -2003.7995 -2003.7995 738.59969 -925.26502 1307.2917 1833.7724 -2003.7995 0 11900 -2003.8002 -2003.8002 29.563257 129.37223 -32.781423 -7.9010394 -2003.8002 0 12000 -2003.8002 -2003.8002 8.0468737 8.9323634 -0.25787884 15.466136 -2003.8002 0 12100 -2003.8002 -2003.8002 -1.3637874 2.4242221 -3.7816956 -2.7338887 -2003.8002 0 12200 -2003.8002 -2003.8002 -0.18946196 0.037577073 0.14132992 -0.74729288 -2003.8002 0 12300 -2003.8002 -2003.8002 -0.26592532 -0.22624265 -0.28396319 -0.28757013 -2003.8002 0 12400 -2003.8002 -2003.8002 -0.19275394 -0.27238381 -0.13755725 -0.16832076 -2003.8002 0 12500 -2003.8002 -2003.8002 0.0036632846 -0.027247226 -0.0033326732 0.041569753 -2003.8002 0 12600 -2003.8002 -2003.8002 -5.925552e-05 -2.9454044e-05 2.4442152e-05 -0.00017275467 -2003.8002 0 12633 -2003.8002 -2003.8002 2.5148557e-05 0.00035140169 3.9820094e-06 -0.00027993803 -2003.8002 0 Loop time of 1.84678 on 1 procs for 824 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 = -2003.79947204 -2003.80018541 -2003.80018541 Force two-norm initial, final = 1.8108 3.34969e-07 Force max component initial, final = 1.31715 2.52419e-07 Final line search alpha, max atom move = 1 2.52419e-07 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4179 | 1.4179 | 1.4179 | 0.0 | 76.78 Neigh | 0.16987 | 0.16987 | 0.16987 | 0.0 | 9.20 Comm | 0.075352 | 0.075352 | 0.075352 | 0.0 | 4.08 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.02 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.07 Other | | 0.1821 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12633 -2003.6959 -2003.6959 720.83094 -1001.3 1264.8098 1898.983 -2003.6959 0 12700 -2003.6967 -2003.6967 -58.160972 -101.55303 -41.630553 -31.299337 -2003.6967 0 12800 -2003.6967 -2003.6967 5.5097834 10.833362 -1.8877342 7.5837226 -2003.6967 0 12900 -2003.6967 -2003.6967 0.35813225 2.0234347 -1.4666144 0.5175765 -2003.6967 0 13000 -2003.6967 -2003.6967 0.16708217 0.32547599 0.05586047 0.11991004 -2003.6967 0 13100 -2003.6967 -2003.6967 0.022516507 0.0081324116 0.0050484977 0.054368611 -2003.6967 0 13200 -2003.6967 -2003.6967 -0.0009940284 -0.0013527638 -0.00092657954 -0.00070274183 -2003.6967 0 13300 -2003.6967 -2003.6967 2.218421e-07 -6.6782049e-06 -7.6389086e-07 8.107622e-06 -2003.6967 0 13400 -2003.6967 -2003.6967 -1.4007568e-07 -1.8159346e-07 -2.4754115e-07 8.907558e-09 -2003.6967 0 Loop time of 1.75451 on 1 procs for 767 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 = -2003.69594781 -2003.69670974 -2003.69670974 Force two-norm initial, final = 1.85459 3.0314e-10 Force max component initial, final = 1.36403 1.77809e-10 Final line search alpha, max atom move = 1 1.77809e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3809 | 1.3809 | 1.3809 | 0.0 | 78.71 Neigh | 0.11132 | 0.11132 | 0.11132 | 0.0 | 6.35 Comm | 0.090596 | 0.090596 | 0.090596 | 0.0 | 5.16 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.02 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.06 Other | | 0.1703 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 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 : 13400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13400 -2003.5896 -2003.5896 878.25442 -755.67877 1250.655 2139.7871 -2003.5896 0 13500 -2003.5904 -2003.5904 13.793036 8.1808103 17.359052 15.839244 -2003.5904 0 13600 -2003.5904 -2003.5904 -2.7339662 2.0725139 -12.622237 2.3478248 -2003.5904 0 13700 -2003.5904 -2003.5904 -0.76694851 -0.92646012 -0.039190755 -1.3351947 -2003.5904 0 13800 -2003.5904 -2003.5904 0.16217589 0.097842008 0.22288715 0.16579851 -2003.5904 0 13900 -2003.5904 -2003.5904 0.18655142 0.50414679 -0.0093654515 0.064872914 -2003.5904 0 14000 -2003.5904 -2003.5904 0.04090543 -0.0013972152 0.026276896 0.097836608 -2003.5904 0 14100 -2003.5904 -2003.5904 0.022671794 0.044983349 -0.021138949 0.044170982 -2003.5904 0 14200 -2003.5904 -2003.5904 0.001943143 0.0017219767 0.0023689297 0.0017385227 -2003.5904 0 14300 -2003.5904 -2003.5904 -0.00021803876 -0.00018703843 -0.00013635267 -0.00033072519 -2003.5904 0 14400 -2003.5904 -2003.5904 6.0355669e-08 -1.1765746e-07 1.1582359e-06 -8.5951143e-07 -2003.5904 0 14434 -2003.5904 -2003.5904 2.7731976e-07 2.1668857e-07 4.9374323e-07 1.2152747e-07 -2003.5904 0 Loop time of 2.03839 on 1 procs for 1034 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 = -2003.58959595 -2003.5904483 -2003.5904483 Force two-norm initial, final = 1.9288 4.27096e-10 Force max component initial, final = 1.53705 3.54671e-10 Final line search alpha, max atom move = 1 3.54671e-10 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.614 | 1.614 | 1.614 | 0.0 | 79.18 Neigh | 0.10813 | 0.10813 | 0.10813 | 0.0 | 5.30 Comm | 0.10733 | 0.10733 | 0.10733 | 0.0 | 5.27 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.02 Modify | 0.0017421 | 0.0017421 | 0.0017421 | 0.0 | 0.09 Other | | 0.2068 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 88 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 : 14434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14434 -2003.4809 -2003.4809 760.73146 -940.72043 1218.9018 2004.013 -2003.4809 0 14500 -2003.4817 -2003.4817 -192.81658 -209.27237 -55.065902 -314.11148 -2003.4817 0 14600 -2003.4818 -2003.4818 -3.2644473 -3.322149 3.1100331 -9.5812259 -2003.4818 0 14700 -2003.4818 -2003.4818 -0.14537838 -0.096799327 -0.59820727 0.25887146 -2003.4818 0 14800 -2003.4818 -2003.4818 0.072967557 -0.047147325 0.45789337 -0.19184338 -2003.4818 0 14900 -2003.4818 -2003.4818 -0.0011870904 0.022361707 -0.010201754 -0.015721224 -2003.4818 0 15000 -2003.4818 -2003.4818 -1.4882011e-06 -1.0666297e-05 -4.1681207e-05 4.7882901e-05 -2003.4818 0 15090 -2003.4818 -2003.4818 -9.9793163e-07 -9.0638417e-07 -1.0850251e-06 -1.0023856e-06 -2003.4818 0 Loop time of 1.37029 on 1 procs for 656 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 = -2003.48093031 -2003.48176972 -2003.48176972 Force two-norm initial, final = 1.88628 1.71805e-09 Force max component initial, final = 1.43958 7.79432e-10 Final line search alpha, max atom move = 1 7.79432e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0763 | 1.0763 | 1.0763 | 0.0 | 78.55 Neigh | 0.11571 | 0.11571 | 0.11571 | 0.0 | 8.44 Comm | 0.048105 | 0.048105 | 0.048105 | 0.0 | 3.51 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.07 Other | | 0.129 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 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 : 15090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15090 -2003.3704 -2003.3704 774.71552 -910.01926 1193.6156 2040.5502 -2003.3704 0 15100 -2003.371 -2003.371 -651.00224 -959.17498 -205.96257 -787.86917 -2003.371 0 15200 -2003.3712 -2003.3712 1.6347835 -44.513623 -26.165843 75.583816 -2003.3712 0 15300 -2003.3712 -2003.3712 4.7919597 13.429436 -2.1968532 3.1432966 -2003.3712 0 15400 -2003.3712 -2003.3712 -3.4660349 -4.2668753 -7.2983415 1.167112 -2003.3712 0 15500 -2003.3712 -2003.3712 -0.44864805 -0.20433571 -0.9273302 -0.21427823 -2003.3712 0 15600 -2003.3712 -2003.3712 -0.0045334205 0.069402247 -0.054751667 -0.028250841 -2003.3712 0 15700 -2003.3712 -2003.3712 -0.12844333 -0.095034577 -0.13037245 -0.15992295 -2003.3712 0 15800 -2003.3712 -2003.3712 0.11722338 0.19468501 -0.050810409 0.20779553 -2003.3712 0 15900 -2003.3712 -2003.3712 8.6369571e-05 9.5085772e-05 8.7678596e-05 7.6344347e-05 -2003.3712 0 15976 -2003.3712 -2003.3712 -1.3427552e-05 -1.6862707e-05 -1.0858827e-05 -1.2561122e-05 -2003.3712 0 Loop time of 1.86337 on 1 procs for 886 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 = -2003.37038183 -2003.37124767 -2003.37124767 Force two-norm initial, final = 1.89282 1.81267e-08 Force max component initial, final = 1.46587 1.21145e-08 Final line search alpha, max atom move = 1 1.21145e-08 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4461 | 1.4461 | 1.4461 | 0.0 | 77.61 Neigh | 0.13069 | 0.13069 | 0.13069 | 0.0 | 7.01 Comm | 0.078548 | 0.078548 | 0.078548 | 0.0 | 4.22 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.02 Modify | 0.001348 | 0.001348 | 0.001348 | 0.0 | 0.07 Other | | 0.2063 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 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 : 15976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15976 -2003.2587 -2003.2587 874.6282 -789.26636 1292.4605 2120.6905 -2003.2587 0 16000 -2003.2595 -2003.2595 -40.009994 -89.165993 -141.92055 111.05656 -2003.2595 0 16100 -2003.2596 -2003.2596 -2.8037233 28.420875 -23.648048 -13.183997 -2003.2596 0 16200 -2003.2596 -2003.2596 -1.2797333 -2.4803472 -0.37074801 -0.98810468 -2003.2596 0 16300 -2003.2596 -2003.2596 -0.0087083421 -0.07811469 0.06771934 -0.015729676 -2003.2596 0 16400 -2003.2596 -2003.2596 0.046192379 0.039479893 0.054672987 0.044424256 -2003.2596 0 16416 -2003.2596 -2003.2596 0.03903875 0.084241098 0.0035729973 0.029302156 -2003.2596 0 Loop time of 1.13716 on 1 procs for 440 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.25867066 -2003.2595783 -2003.2595783 Force two-norm initial, final = 1.94577 6.43654e-05 Force max component initial, final = 1.5235 6.05227e-05 Final line search alpha, max atom move = 1 6.05227e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8219 | 0.8219 | 0.8219 | 0.0 | 72.28 Neigh | 0.18333 | 0.18333 | 0.18333 | 0.0 | 16.12 Comm | 0.050767 | 0.050767 | 0.050767 | 0.0 | 4.46 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.07 Other | | 0.0802 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16416 -2003.1464 -2003.1464 790.098 -848.65172 1137.379 2081.5668 -2003.1464 0 16500 -2003.1473 -2003.1473 73.539198 199.90374 51.009055 -30.295198 -2003.1473 0 16600 -2003.1473 -2003.1473 -5.4849935 -4.3262566 -15.089689 2.9609653 -2003.1473 0 16700 -2003.1473 -2003.1473 -4.6103435 -3.7145104 -3.1377175 -6.9788024 -2003.1473 0 16800 -2003.1473 -2003.1473 -0.0016425265 -0.00029715238 -0.0029966855 -0.0016337417 -2003.1473 0 16900 -2003.1473 -2003.1473 -2.5730247e-05 -3.9183736e-05 -2.2319369e-05 -1.5687636e-05 -2003.1473 0 16998 -2003.1473 -2003.1473 1.5328646e-08 8.5079472e-08 -3.9999399e-08 9.0586349e-10 -2003.1473 0 Loop time of 1.12593 on 1 procs for 582 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 = -2003.14638817 -2003.14731613 -2003.14731613 Force two-norm initial, final = 1.88599 8.44613e-11 Force max component initial, final = 1.49545 6.11275e-11 Final line search alpha, max atom move = 1 6.11275e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85612 | 0.85612 | 0.85612 | 0.0 | 76.04 Neigh | 0.10485 | 0.10485 | 0.10485 | 0.0 | 9.31 Comm | 0.058628 | 0.058628 | 0.058628 | 0.0 | 5.21 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.07 Other | | 0.1054 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16998 -2003.0342 -2003.0342 791.55473 -817.91004 1106.5955 2085.9787 -2003.0342 0 17000 -2003.0343 -2003.0343 40.48179 467.70829 51.568623 -397.83154 -2003.0343 0 17100 -2003.0351 -2003.0351 -52.130702 -57.135957 -72.935507 -26.320643 -2003.0351 0 17200 -2003.0351 -2003.0351 -0.66411891 -0.71974242 -0.90760819 -0.36500611 -2003.0351 0 17300 -2003.0351 -2003.0351 -0.6092203 -0.88773478 -1.0601357 0.12020963 -2003.0351 0 17400 -2003.0351 -2003.0351 -0.13337529 -0.022793017 -0.14174833 -0.23558453 -2003.0351 0 17496 -2003.0351 -2003.0351 -0.0085765056 -0.010324917 -0.017459352 0.0020547526 -2003.0351 0 Loop time of 0.962751 on 1 procs for 498 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 = -2003.03420195 -2003.03509675 -2003.03509675 Force two-norm initial, final = 1.87228 1.4765e-05 Force max component initial, final = 1.49868 1.2544e-05 Final line search alpha, max atom move = 1 1.2544e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71951 | 0.71951 | 0.71951 | 0.0 | 74.74 Neigh | 0.1175 | 0.1175 | 0.1175 | 0.0 | 12.20 Comm | 0.037611 | 0.037611 | 0.037611 | 0.0 | 3.91 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.08 Other | | 0.08719 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 541.052 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 : 17496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17496 -2002.9223 -2002.9223 971.01585 -689.9761 1086.1241 2516.8995 -2002.9223 0 17500 -2002.9225 -2002.9225 -1530.999 -2794.3652 -2250.085 451.45322 -2002.9225 0 17600 -2002.9233 -2002.9233 2.898701 -4.8365422 -0.26077826 13.793423 -2002.9233 0 17700 -2002.9233 -2002.9233 2.2402511 14.755245 -5.0305116 -3.0039806 -2002.9233 0 17800 -2002.9233 -2002.9233 -0.15009967 0.17811401 -0.4935224 -0.13489062 -2002.9233 0 17900 -2002.9233 -2002.9233 0.37915353 -0.07877047 0.5953869 0.62084417 -2002.9233 0 17948 -2002.9233 -2002.9233 0.0029497715 0.0044275955 -0.0029296483 0.0073513673 -2002.9233 0 Loop time of 1.01433 on 1 procs for 452 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 = -2002.9223049 -2002.92329606 -2002.92329606 Force two-norm initial, final = 2.10074 9.04106e-06 Force max component initial, final = 1.80834 5.28176e-06 Final line search alpha, max atom move = 1 5.28176e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79192 | 0.79192 | 0.79192 | 0.0 | 78.07 Neigh | 0.10617 | 0.10617 | 0.10617 | 0.0 | 10.47 Comm | 0.035332 | 0.035332 | 0.035332 | 0.0 | 3.48 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.07 Other | | 0.08004 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 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 : 17948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17948 -2002.8115 -2002.8115 785.36385 -756.85387 1043.5631 2069.3823 -2002.8115 0 18000 -2002.8124 -2002.8124 2.6203883 13.34667 8.9626273 -14.448132 -2002.8124 0 18100 -2002.8124 -2002.8124 0.62214256 2.9133794 0.39207036 -1.4390221 -2002.8124 0 18200 -2002.8124 -2002.8124 2.3591894 8.6183439 2.3728604 -3.913636 -2002.8124 0 18300 -2002.8124 -2002.8124 0.15178721 0.6285402 -0.41415849 0.24097991 -2002.8124 0 18400 -2002.8124 -2002.8124 0.022772652 -0.0046619463 -0.10548167 0.17846157 -2002.8124 0 18500 -2002.8124 -2002.8124 2.5278888e-05 -0.00028328395 0.00027014949 8.8971125e-05 -2002.8124 0 18600 -2002.8124 -2002.8124 1.2968901e-05 1.5284802e-05 1.4163841e-05 9.4580591e-06 -2002.8124 0 18700 -2002.8124 -2002.8124 6.0449377e-07 -1.8998994e-07 9.9865703e-07 1.0048142e-06 -2002.8124 0 18744 -2002.8124 -2002.8124 5.2283657e-08 -3.2500045e-07 -3.4344156e-09 4.8528584e-07 -2002.8124 0 Loop time of 1.46344 on 1 procs for 796 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 = -2002.81152397 -2002.8124007 -2002.8124007 Force two-norm initial, final = 1.82908 4.23541e-10 Force max component initial, final = 1.48688 3.48681e-10 Final line search alpha, max atom move = 1 3.48681e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.167 | 1.167 | 1.167 | 0.0 | 79.74 Neigh | 0.083627 | 0.083627 | 0.083627 | 0.0 | 5.71 Comm | 0.054425 | 0.054425 | 0.054425 | 0.0 | 3.72 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.02 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.08 Other | | 0.1569 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 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 : 18744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18744 -2002.7018 -2002.7018 778.47536 -727.18707 1011.2644 2051.3487 -2002.7018 0 18800 -2002.7026 -2002.7026 -70.796872 -101.35617 -176.73529 65.70084 -2002.7026 0 18900 -2002.7026 -2002.7026 -4.3370811 -4.5649304 -3.7603947 -4.6859181 -2002.7026 0 19000 -2002.7026 -2002.7026 0.11795426 0.23088548 0.07224886 0.050728448 -2002.7026 0 19100 -2002.7026 -2002.7026 -0.09192504 1.1930248 -1.2073127 -0.26148722 -2002.7026 0 19200 -2002.7026 -2002.7026 -0.035000761 -0.049648333 -0.016571768 -0.038782182 -2002.7026 0 19300 -2002.7026 -2002.7026 -0.00055601268 -0.0024958874 -0.00014778121 0.00097563054 -2002.7026 0 19400 -2002.7026 -2002.7026 -0.00033573888 -0.00031398284 -0.00041323459 -0.00027999921 -2002.7026 0 19500 -2002.7026 -2002.7026 2.1238287e-07 -4.3663282e-06 4.6418296e-06 3.6164719e-07 -2002.7026 0 19600 -2002.7026 -2002.7026 -4.2352004e-09 -1.1690237e-06 4.9903042e-07 6.5728766e-07 -2002.7026 0 19652 -2002.7026 -2002.7026 -3.6237008e-08 -6.4979592e-08 -2.3745588e-08 -1.9985845e-08 -2002.7026 0 Loop time of 2.24631 on 1 procs for 908 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 = -2002.70175375 -2002.70261275 -2002.70261275 Force two-norm initial, final = 1.80138 5.98462e-11 Force max component initial, final = 1.47397 4.66931e-11 Final line search alpha, max atom move = 1 4.66931e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7505 | 1.7505 | 1.7505 | 0.0 | 77.93 Neigh | 0.14191 | 0.14191 | 0.14191 | 0.0 | 6.32 Comm | 0.10079 | 0.10079 | 0.10079 | 0.0 | 4.49 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.02 Modify | 0.00173 | 0.00173 | 0.00173 | 0.0 | 0.08 Other | | 0.2509 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 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 : 19652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19652 -2002.5935 -2002.5935 768.90154 -697.80655 978.23765 2026.2735 -2002.5935 0 19700 -2002.5943 -2002.5943 -222.71129 -258.59555 -65.136663 -344.40165 -2002.5943 0 19800 -2002.5943 -2002.5943 -13.510288 -26.278953 2.3842761 -16.636188 -2002.5943 0 19900 -2002.5943 -2002.5943 -1.8284731 -6.7368964 0.10579004 1.1456869 -2002.5943 0 20000 -2002.5943 -2002.5943 -1.821773 2.8231956 -3.4747364 -4.8137781 -2002.5943 0 20100 -2002.5943 -2002.5943 0.3849064 0.79766398 0.70220016 -0.34514494 -2002.5943 0 20200 -2002.5943 -2002.5943 0.0075204871 0.011104713 0.020154251 -0.0086975035 -2002.5943 0 20300 -2002.5943 -2002.5943 0.001247023 0.0034573711 0.0016673805 -0.0013836824 -2002.5943 0 20400 -2002.5943 -2002.5943 -9.790822e-07 5.1570293e-07 8.4599628e-07 -4.2989458e-06 -2002.5943 0 20500 -2002.5943 -2002.5943 1.4994895e-07 -7.5640008e-08 8.5275894e-09 5.1695926e-07 -2002.5943 0 20531 -2002.5943 -2002.5943 -1.5468257e-08 -3.1002569e-08 -2.3292849e-08 7.8906479e-09 -2002.5943 0 Loop time of 2.01611 on 1 procs for 879 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 = -2002.59346896 -2002.59430481 -2002.59430481 Force two-norm initial, final = 1.76908 5.9002e-11 Force max component initial, final = 1.45601 2.22786e-11 Final line search alpha, max atom move = 1 2.22786e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.516 | 1.516 | 1.516 | 0.0 | 75.19 Neigh | 0.24554 | 0.24554 | 0.24554 | 0.0 | 12.18 Comm | 0.070468 | 0.070468 | 0.070468 | 0.0 | 3.50 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.02 Modify | 0.0014522 | 0.0014522 | 0.0014522 | 0.0 | 0.07 Other | | 0.1823 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20531 -2002.487 -2002.487 756.84401 -668.73385 944.58866 1994.6772 -2002.487 0 20600 -2002.4878 -2002.4878 78.178582 57.723667 40.121787 136.69029 -2002.4878 0 20700 -2002.4878 -2002.4878 -3.6535985 -22.508992 -0.5980958 12.146293 -2002.4878 0 20800 -2002.4878 -2002.4878 -0.5205254 -1.1486619 -0.39465329 -0.018260989 -2002.4878 0 20900 -2002.4878 -2002.4878 0.29198764 0.0083604761 0.031202291 0.83640014 -2002.4878 0 21000 -2002.4878 -2002.4878 0.0039417699 -0.0054267242 0.019005462 -0.0017534284 -2002.4878 0 21003 -2002.4878 -2002.4878 0.0014872801 0.0001519803 0.014993592 -0.010683732 -2002.4878 0 Loop time of 1.23676 on 1 procs for 472 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 = -2002.48701119 -2002.48781915 -2002.48781915 Force two-norm initial, final = 1.73251 1.328e-05 Force max component initial, final = 1.43336 1.07745e-05 Final line search alpha, max atom move = 1 1.07745e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8257 | 0.8257 | 0.8257 | 0.0 | 66.76 Neigh | 0.2648 | 0.2648 | 0.2648 | 0.0 | 21.41 Comm | 0.050201 | 0.050201 | 0.050201 | 0.0 | 4.06 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.06 Other | | 0.09512 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21003 -2002.3827 -2002.3827 742.49871 -639.98047 910.42582 1957.0508 -2002.3827 0 21100 -2002.3835 -2002.3835 12.670015 -1.554201 17.334363 22.229883 -2002.3835 0 21200 -2002.3835 -2002.3835 -0.1603781 0.44249323 0.94615657 -1.8697841 -2002.3835 0 21300 -2002.3835 -2002.3835 -0.89864345 -1.0838586 1.1798765 -2.7919482 -2002.3835 0 21400 -2002.3835 -2002.3835 -0.14310763 -0.14662732 -0.11778321 -0.16491237 -2002.3835 0 21500 -2002.3835 -2002.3835 0.012715292 0.016014565 0.0017584616 0.020372849 -2002.3835 0 21600 -2002.3835 -2002.3835 0.00047675251 0.00021629217 8.0431366e-05 0.001133534 -2002.3835 0 21700 -2002.3835 -2002.3835 -4.4977502e-05 -0.0013486252 4.9605452e-05 0.0011640872 -2002.3835 0 21800 -2002.3835 -2002.3835 -2.0023466e-07 -8.4277005e-07 3.8476487e-07 -1.426988e-07 -2002.3835 0 21832 -2002.3835 -2002.3835 2.9841488e-07 5.0992364e-07 2.2428129e-07 1.6103973e-07 -2002.3835 0 Loop time of 1.55653 on 1 procs for 829 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 = -2002.38269338 -2002.38346936 -2002.38346936 Force two-norm initial, final = 1.69198 4.51237e-10 Force max component initial, final = 1.40637 3.66459e-10 Final line search alpha, max atom move = 1 3.66459e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2542 | 1.2542 | 1.2542 | 0.0 | 80.57 Neigh | 0.1066 | 0.1066 | 0.1066 | 0.0 | 6.85 Comm | 0.056625 | 0.056625 | 0.056625 | 0.0 | 3.64 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.02 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.08 Other | | 0.1376 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 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 : 21832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21832 -2002.2809 -2002.2809 815.99595 -577.43007 1056.7175 1968.7004 -2002.2809 0 21900 -2002.2816 -2002.2816 -48.85671 5.6183396 -104.56046 -47.628012 -2002.2816 0 22000 -2002.2817 -2002.2817 -18.179577 -5.0819954 -23.950648 -25.506089 -2002.2817 0 22100 -2002.2817 -2002.2817 -8.5206288 -5.9034183 -13.556171 -6.1022968 -2002.2817 0 22200 -2002.2817 -2002.2817 -0.041420735 -0.043651527 -0.052106104 -0.028504574 -2002.2817 0 22222 -2002.2817 -2002.2817 0.00088576234 -0.0034064213 0.0081601281 -0.0020964199 -2002.2817 0 Loop time of 0.725891 on 1 procs for 390 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 = -2002.2808977 -2002.28166141 -2002.28166141 Force two-norm initial, final = 1.72861 3.02855e-05 Force max component initial, final = 1.41479 7.17176e-06 Final line search alpha, max atom move = 1 7.17176e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52904 | 0.52904 | 0.52904 | 0.0 | 72.88 Neigh | 0.099957 | 0.099957 | 0.099957 | 0.0 | 13.77 Comm | 0.030813 | 0.030813 | 0.030813 | 0.0 | 4.24 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.08 Other | | 0.06538 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62778 ave 62778 max 62778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62778 Ave neighs/atom = 541.19 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 : 22222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22222 -2002.1818 -2002.1818 707.21153 -583.18926 839.81077 1865.0131 -2002.1818 0 22300 -2002.1825 -2002.1825 -63.571865 39.333692 -217.23918 -12.810104 -2002.1825 0 22400 -2002.1825 -2002.1825 3.5215065 14.834453 -1.9802908 -2.2896422 -2002.1825 0 22500 -2002.1825 -2002.1825 -0.00064566935 -0.14607476 -0.27811197 0.42224973 -2002.1825 0 22600 -2002.1825 -2002.1825 -0.12993117 -0.053397427 -0.21190457 -0.12449152 -2002.1825 0 22700 -2002.1825 -2002.1825 -0.0002562193 -0.00022956749 -0.00022456984 -0.00031452056 -2002.1825 0 22800 -2002.1825 -2002.1825 -2.1386602e-07 -4.2354644e-07 -3.3637891e-07 1.1832729e-07 -2002.1825 0 22900 -2002.1825 -2002.1825 -6.3242933e-09 1.4040688e-07 2.0503434e-09 -1.614301e-07 -2002.1825 0 22983 -2002.1825 -2002.1825 -1.3177621e-07 -1.2603697e-07 -1.7273902e-07 -9.6552644e-08 -2002.1825 0 Loop time of 1.48504 on 1 procs for 761 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 = -2002.18184628 -2002.18254837 -2002.18254837 Force two-norm initial, final = 1.59949 1.71339e-10 Force max component initial, final = 1.34032 1.24145e-10 Final line search alpha, max atom move = 1 1.24145e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1764 | 1.1764 | 1.1764 | 0.0 | 79.21 Neigh | 0.094449 | 0.094449 | 0.094449 | 0.0 | 6.36 Comm | 0.054594 | 0.054594 | 0.054594 | 0.0 | 3.68 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.02 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.07 Other | | 0.1583 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62746 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 540.914 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 : 22983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22983 -2002.0857 -2002.0857 687.06269 -555.42429 804.51862 1812.0937 -2002.0857 0 23000 -2002.0863 -2002.0863 262.6813 669.25075 42.13161 76.661535 -2002.0863 0 23100 -2002.0864 -2002.0864 3.2245452 0.93821749 3.7749973 4.9604209 -2002.0864 0 23200 -2002.0864 -2002.0864 7.1535758 9.6788067 2.6062061 9.1757146 -2002.0864 0 23300 -2002.0864 -2002.0864 -0.47163262 -0.47852351 -0.38194148 -0.55443287 -2002.0864 0 23400 -2002.0864 -2002.0864 -0.00060639831 -0.0048771428 0.0098688509 -0.006810903 -2002.0864 0 23418 -2002.0864 -2002.0864 0.00022891553 0.0030248698 -0.00047581914 -0.0018623041 -2002.0864 0 Loop time of 1.09141 on 1 procs for 435 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 = -2002.08569466 -2002.08635624 -2002.08635624 Force two-norm initial, final = 1.54883 4.78424e-06 Force max component initial, final = 1.30234 2.17405e-06 Final line search alpha, max atom move = 1 2.17405e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81186 | 0.81186 | 0.81186 | 0.0 | 74.39 Neigh | 0.095638 | 0.095638 | 0.095638 | 0.0 | 8.76 Comm | 0.047375 | 0.047375 | 0.047375 | 0.0 | 4.34 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.05 Other | | 0.1358 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 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 : 23418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23418 -2001.9927 -2001.9927 800.43972 -495.80766 957.87953 1939.2473 -2001.9927 0 23500 -2001.9934 -2001.9934 -8.9737647 13.93186 -37.486119 -3.3670356 -2001.9934 0 23600 -2001.9934 -2001.9934 2.8474101 4.8228226 -1.0767337 4.7961412 -2001.9934 0 23700 -2001.9934 -2001.9934 -1.0858664 -2.5917729 -1.4194819 0.75365559 -2001.9934 0 23800 -2001.9934 -2001.9934 -0.00046808069 4.109191e-05 -0.0022346189 0.00078928491 -2001.9934 0 23900 -2001.9934 -2001.9934 -3.9399681e-07 -1.431711e-07 1.9082364e-07 -1.229643e-06 -2001.9934 0 24000 -2001.9934 -2001.9934 9.0689387e-08 1.0936628e-07 6.7207538e-08 9.5494349e-08 -2001.9934 0 24027 -2001.9934 -2001.9934 -4.8813826e-08 -6.3678446e-08 -3.5037742e-08 -4.772529e-08 -2001.9934 0 Loop time of 1.56311 on 1 procs for 609 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 = -2001.99274355 -2001.99341087 -2001.99341087 Force two-norm initial, final = 1.6565 8.51942e-11 Force max component initial, final = 1.39377 4.5769e-11 Final line search alpha, max atom move = 1 4.5769e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1857 | 1.1857 | 1.1857 | 0.0 | 75.86 Neigh | 0.11408 | 0.11408 | 0.11408 | 0.0 | 7.30 Comm | 0.057564 | 0.057564 | 0.057564 | 0.0 | 3.68 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.06 Other | | 0.2047 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24027 -2001.9033 -2001.9033 641.40432 -500.38094 732.23324 1692.3606 -2001.9033 0 24100 -2001.9039 -2001.9039 12.973579 -18.762636 33.255365 24.428007 -2001.9039 0 24200 -2001.9039 -2001.9039 -0.006686923 0.77592805 -0.4920061 -0.30398271 -2001.9039 0 24300 -2001.9039 -2001.9039 -1.0668912 -1.7176137 -0.94788008 -0.53517977 -2001.9039 0 24400 -2001.9039 -2001.9039 -0.0070269989 0.10359496 -0.12653879 0.0018628274 -2001.9039 0 24500 -2001.9039 -2001.9039 0.0001424319 0.0014042097 0.0020020602 -0.0029789742 -2001.9039 0 24600 -2001.9039 -2001.9039 -2.0476454e-06 -2.8235547e-06 -4.4561647e-06 1.1367832e-06 -2001.9039 0 24700 -2001.9039 -2001.9039 -2.0825857e-07 4.0006948e-07 -4.3695438e-07 -5.878908e-07 -2001.9039 0 24767 -2001.9039 -2001.9039 -7.4091308e-09 -2.3613089e-08 -2.032655e-08 2.1712247e-08 -2001.9039 0 Loop time of 1.35822 on 1 procs for 740 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 = -2001.90328582 -2001.90386157 -2001.90386157 Force two-norm initial, final = 1.43796 3.92972e-11 Force max component initial, final = 1.21637 1.69724e-11 Final line search alpha, max atom move = 1 1.69724e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0844 | 1.0844 | 1.0844 | 0.0 | 79.84 Neigh | 0.091794 | 0.091794 | 0.091794 | 0.0 | 6.76 Comm | 0.051561 | 0.051561 | 0.051561 | 0.0 | 3.80 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.08 Other | | 0.1291 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 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 : 24767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24767 -2001.8173 -2001.8173 616.83552 -473.59138 696.3922 1627.7057 -2001.8173 0 24800 -2001.8178 -2001.8178 -279.60033 -263.38709 -102.45914 -472.95477 -2001.8178 0 24900 -2001.8178 -2001.8178 8.1245868 2.653679 17.431688 4.2883933 -2001.8178 0 25000 -2001.8178 -2001.8178 -0.10725912 -0.40538276 0.015132684 0.068472716 -2001.8178 0 25100 -2001.8178 -2001.8178 -0.7989076 -1.6445527 0.6471594 -1.3993295 -2001.8178 0 25200 -2001.8178 -2001.8178 -0.0038181938 0.018285966 -0.032724435 0.0029838886 -2001.8178 0 25246 -2001.8178 -2001.8178 0.00029122948 -0.0010276025 0.00054187093 0.00135942 -2001.8178 0 Loop time of 0.896051 on 1 procs for 479 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 = -2001.81728826 -2001.81782014 -2001.81782014 Force two-norm initial, final = 1.37953 2.07417e-06 Force max component initial, final = 1.16994 9.77096e-07 Final line search alpha, max atom move = 1 9.77096e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67835 | 0.67835 | 0.67835 | 0.0 | 75.70 Neigh | 0.086826 | 0.086826 | 0.086826 | 0.0 | 9.69 Comm | 0.033417 | 0.033417 | 0.033417 | 0.0 | 3.73 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.07 Other | | 0.09666 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25246 -2001.735 -2001.735 591.04806 -447.10532 660.44705 1559.8025 -2001.735 0 25300 -2001.7354 -2001.7354 -69.559151 -32.449262 -20.070366 -156.15783 -2001.7354 0 25400 -2001.7354 -2001.7354 -0.73406652 -1.386126 -0.4181168 -0.39795672 -2001.7354 0 25500 -2001.7354 -2001.7354 0.014436126 0.81732464 -0.81949958 0.045483325 -2001.7354 0 25600 -2001.7354 -2001.7354 0.002538703 0.0076409492 0.00093339847 -0.00095823863 -2001.7354 0 25700 -2001.7354 -2001.7354 0.0017978104 0.00013557719 0.0049080183 0.00034983574 -2001.7354 0 25800 -2001.7354 -2001.7354 5.853851e-07 4.843477e-06 -3.974951e-08 -3.0475722e-06 -2001.7354 0 25879 -2001.7354 -2001.7354 2.709518e-07 3.4231291e-07 1.2244658e-08 4.5829784e-07 -2001.7354 0 Loop time of 1.54472 on 1 procs for 633 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 = -2001.73495847 -2001.73544632 -2001.73544632 Force two-norm initial, final = 1.31895 4.37593e-10 Force max component initial, final = 1.12116 3.29416e-10 Final line search alpha, max atom move = 1 3.29416e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1563 | 1.1563 | 1.1563 | 0.0 | 74.86 Neigh | 0.16803 | 0.16803 | 0.16803 | 0.0 | 10.88 Comm | 0.047119 | 0.047119 | 0.047119 | 0.0 | 3.05 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.07 Other | | 0.172 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 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 : 25879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25879 -2001.6564 -2001.6564 564.15511 -420.90889 624.43037 1488.9438 -2001.6564 0 25900 -2001.6568 -2001.6568 149.8788 44.587658 14.797997 390.25076 -2001.6568 0 26000 -2001.6569 -2001.6569 -6.4843972 -16.533949 -4.8799371 1.9606941 -2001.6569 0 26100 -2001.6569 -2001.6569 -1.4707909 -1.215251 0.39210084 -3.5892227 -2001.6569 0 26200 -2001.6569 -2001.6569 0.056316082 0.096985003 0.14811885 -0.076155608 -2001.6569 0 26247 -2001.6569 -2001.6569 -0.20515293 -0.21638081 -0.2081126 -0.19096537 -2001.6569 0 Loop time of 0.693271 on 1 procs for 368 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 = -2001.65643991 -2001.65688396 -2001.65688396 Force two-norm initial, final = 1.25641 0.000273946 Force max component initial, final = 1.07026 0.000155541 Final line search alpha, max atom move = 1 0.000155541 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50681 | 0.50681 | 0.50681 | 0.0 | 73.10 Neigh | 0.079816 | 0.079816 | 0.079816 | 0.0 | 11.51 Comm | 0.026963 | 0.026963 | 0.026963 | 0.0 | 3.89 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.07 Other | | 0.07906 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 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 : 26247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26247 -2001.5819 -2001.5819 536.05754 -395.20929 588.16422 1415.2177 -2001.5819 0 26300 -2001.5822 -2001.5822 -112.67016 -85.491359 -268.74402 16.224889 -2001.5822 0 26400 -2001.5823 -2001.5823 -10.150104 1.8484568 -15.329193 -16.969574 -2001.5823 0 26500 -2001.5823 -2001.5823 -1.7228232 0.1941696 -3.6475162 -1.7151229 -2001.5823 0 26600 -2001.5823 -2001.5823 4.4986629 0.27352295 3.7326967 9.4897691 -2001.5823 0 26700 -2001.5823 -2001.5823 -0.047569542 0.028006016 -0.084725622 -0.085989019 -2001.5823 0 26800 -2001.5823 -2001.5823 0.0062064008 0.0069992663 0.0083842777 0.0032356585 -2001.5823 0 26900 -2001.5823 -2001.5823 -3.2371843e-05 -0.00011493494 7.0869785e-05 -5.3050375e-05 -2001.5823 0 27000 -2001.5823 -2001.5823 -5.0795296e-06 -1.1985079e-06 -9.0069751e-06 -5.0331059e-06 -2001.5823 0 27059 -2001.5823 -2001.5823 9.6160332e-07 2.4604375e-07 1.2356688e-06 1.4030974e-06 -2001.5823 0 Loop time of 1.54357 on 1 procs for 812 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 = -2001.58186155 -2001.58226238 -2001.58226238 Force two-norm initial, final = 1.19196 1.37247e-09 Force max component initial, final = 1.01729 1.00858e-09 Final line search alpha, max atom move = 1 1.00858e-09 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2636 | 1.2636 | 1.2636 | 0.0 | 81.86 Neigh | 0.086733 | 0.086733 | 0.086733 | 0.0 | 5.62 Comm | 0.053302 | 0.053302 | 0.053302 | 0.0 | 3.45 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.02 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.07 Other | | 0.1386 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27059 -2001.5113 -2001.5113 507.46977 -369.34478 552.29872 1339.4554 -2001.5113 0 27100 -2001.5117 -2001.5117 25.918547 -30.217806 2.0552158 105.91823 -2001.5117 0 27200 -2001.5117 -2001.5117 -0.68992052 1.7164926 -0.71075098 -3.0755032 -2001.5117 0 27300 -2001.5117 -2001.5117 2.1739248 4.3249753 0.13019803 2.0666012 -2001.5117 0 27400 -2001.5117 -2001.5117 -0.58472483 -0.87715289 0.44050271 -1.3175243 -2001.5117 0 27500 -2001.5117 -2001.5117 0.02542651 0.030578238 0.022212178 0.023489115 -2001.5117 0 27600 -2001.5117 -2001.5117 0.0049544485 -0.00014596545 -0.01121683 0.026226141 -2001.5117 0 27700 -2001.5117 -2001.5117 0.0028435825 0.00020025648 0.0065299972 0.0018004937 -2001.5117 0 27800 -2001.5117 -2001.5117 -3.1189918e-07 8.8295647e-05 -6.8503121e-05 -2.0728224e-05 -2001.5117 0 27839 -2001.5117 -2001.5117 7.8187526e-08 3.8492406e-08 1.433243e-08 1.8173774e-07 -2001.5117 0 Loop time of 1.90457 on 1 procs for 780 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 = -2001.51133878 -2001.51169751 -2001.51169751 Force two-norm initial, final = 1.12618 1.44736e-10 Force max component initial, final = 0.962857 1.3064e-10 Final line search alpha, max atom move = 1 1.3064e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5076 | 1.5076 | 1.5076 | 0.0 | 79.16 Neigh | 0.079906 | 0.079906 | 0.079906 | 0.0 | 4.20 Comm | 0.086221 | 0.086221 | 0.086221 | 0.0 | 4.53 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.02 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.06 Other | | 0.2294 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 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 : 27839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27839 -2001.445 -2001.445 477.8654 -343.94981 516.22809 1261.3179 -2001.445 0 27900 -2001.4453 -2001.4453 6.4420914 -2.0000805 10.820899 10.505455 -2001.4453 0 28000 -2001.4453 -2001.4453 2.2443217 4.328953 2.3532482 0.050763999 -2001.4453 0 28100 -2001.4453 -2001.4453 -0.90549674 -1.616184 -0.648605 -0.45170118 -2001.4453 0 28200 -2001.4453 -2001.4453 -0.61044735 -1.2883469 0.43745414 -0.98044933 -2001.4453 0 28300 -2001.4453 -2001.4453 -0.030100004 -0.076712506 -0.017234333 0.0036468279 -2001.4453 0 28369 -2001.4453 -2001.4453 0.0006633837 0.0091990082 -0.0030311991 -0.004177658 -2001.4453 0 Loop time of 1.23794 on 1 procs for 530 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 = -2001.44497517 -2001.44529306 -2001.44529306 Force two-norm initial, final = 1.05883 8.07254e-06 Force max component initial, final = 0.906711 6.613e-06 Final line search alpha, max atom move = 1 6.613e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0083 | 1.0083 | 1.0083 | 0.0 | 81.45 Neigh | 0.079973 | 0.079973 | 0.079973 | 0.0 | 6.46 Comm | 0.034948 | 0.034948 | 0.034948 | 0.0 | 2.82 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.05 Other | | 0.1139 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 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 : 28369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28369 -2001.3829 -2001.3829 447.53446 -318.78517 480.17464 1181.2139 -2001.3829 0 28400 -2001.3831 -2001.3831 116.81312 53.946213 159.44882 137.04431 -2001.3831 0 28500 -2001.3831 -2001.3831 5.427345 4.700849 3.2463392 8.3348469 -2001.3831 0 28600 -2001.3831 -2001.3831 0.59213121 1.4323054 0.6122469 -0.26815869 -2001.3831 0 28700 -2001.3831 -2001.3831 0.61351995 0.65764209 0.55189616 0.63102161 -2001.3831 0 28793 -2001.3831 -2001.3831 0.56466769 0.83985718 0.28079457 0.57335131 -2001.3831 0 Loop time of 0.82544 on 1 procs for 424 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 = -2001.38286286 -2001.3831415 -2001.3831415 Force two-norm initial, final = 0.990189 0.000765357 Force max component initial, final = 0.849147 0.000603771 Final line search alpha, max atom move = 1 0.000603771 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65334 | 0.65334 | 0.65334 | 0.0 | 79.15 Neigh | 0.065453 | 0.065453 | 0.065453 | 0.0 | 7.93 Comm | 0.030935 | 0.030935 | 0.030935 | 0.0 | 3.75 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.07 Other | | 0.07501 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 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 : 28793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28793 -2001.3251 -2001.3251 371.94961 -418.8091 441.91426 1092.7437 -2001.3251 0 28800 -2001.3253 -2001.3253 -84.011653 -64.38644 -143.87032 -43.778203 -2001.3253 0 28900 -2001.3253 -2001.3253 17.946444 10.521674 35.110877 8.2067822 -2001.3253 0 29000 -2001.3253 -2001.3253 -2.3723789 -2.7118095 -1.1039998 -3.3013275 -2001.3253 0 29100 -2001.3253 -2001.3253 -0.26734421 -0.288444 -0.28574848 -0.22784017 -2001.3253 0 29200 -2001.3253 -2001.3253 -0.00019716001 0.00010685324 -0.00021349914 -0.00048483412 -2001.3253 0 29300 -2001.3253 -2001.3253 -5.393696e-08 -4.1265588e-07 -2.4999328e-07 5.0083829e-07 -2001.3253 0 29400 -2001.3253 -2001.3253 6.1738125e-08 4.9109651e-08 9.9705109e-08 3.6399615e-08 -2001.3253 0 29404 -2001.3253 -2001.3253 -3.6056137e-09 6.3021297e-08 5.6515523e-09 -7.948969e-08 -2001.3253 0 Loop time of 1.09062 on 1 procs for 611 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 = -2001.32511059 -2001.32534958 -2001.32534958 Force two-norm initial, final = 0.940021 9.67186e-11 Force max component initial, final = 0.785564 5.71442e-11 Final line search alpha, max atom move = 1 5.71442e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83683 | 0.83683 | 0.83683 | 0.0 | 76.73 Neigh | 0.10461 | 0.10461 | 0.10461 | 0.0 | 9.59 Comm | 0.042958 | 0.042958 | 0.042958 | 0.0 | 3.94 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.07 Other | | 0.1052 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 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 : 29404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29404 -2001.2719 -2001.2719 384.59501 -270.28569 408.18113 1015.8896 -2001.2719 0 29500 -2001.2721 -2001.2721 3.6443298 12.832167 -0.98528484 -0.91389313 -2001.2721 0 29600 -2001.2721 -2001.2721 0.95499552 1.1970369 0.92893285 0.73901686 -2001.2721 0 29697 -2001.2721 -2001.2721 -0.13783466 -1.2763576 0.16541481 0.69743883 -2001.2721 0 Loop time of 0.734994 on 1 procs for 293 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 = -2001.27188133 -2001.2720952 -2001.2720952 Force two-norm initial, final = 0.849736 0.00105589 Force max component initial, final = 0.730328 0.000917601 Final line search alpha, max atom move = 1 0.000917601 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4781 | 0.4781 | 0.4781 | 0.0 | 65.05 Neigh | 0.14973 | 0.14973 | 0.14973 | 0.0 | 20.37 Comm | 0.025176 | 0.025176 | 0.025176 | 0.0 | 3.43 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.06 Other | | 0.08144 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 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 : 29697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29697 -2001.2234 -2001.2234 351.59606 -248.3359 372.11996 931.00411 -2001.2234 0 29700 -2001.2234 -2001.2234 384.60671 174.85828 72.251436 906.71041 -2001.2234 0 29800 -2001.2236 -2001.2236 8.575706 -15.397278 34.145053 6.9793428 -2001.2236 0 29900 -2001.2236 -2001.2236 0.21370495 -0.16996238 -0.052484574 0.8635618 -2001.2236 0 30000 -2001.2236 -2001.2236 0.037322159 0.13764007 -0.28874025 0.26306665 -2001.2236 0 30100 -2001.2236 -2001.2236 -0.0023424698 0.0014812136 0.025596705 -0.034105328 -2001.2236 0 30200 -2001.2236 -2001.2236 -4.0931288e-06 -3.0587038e-06 -6.3338752e-06 -2.8868074e-06 -2001.2236 0 30270 -2001.2236 -2001.2236 6.2496324e-08 2.4654879e-07 -1.1186467e-07 5.2804851e-08 -2001.2236 0 Loop time of 1.04076 on 1 procs for 573 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 = -2001.22340281 -2001.22357573 -2001.22357573 Force two-norm initial, final = 0.778327 1.99767e-10 Force max component initial, final = 0.669318 1.77253e-10 Final line search alpha, max atom move = 1 1.77253e-10 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80813 | 0.80813 | 0.80813 | 0.0 | 77.65 Neigh | 0.072978 | 0.072978 | 0.072978 | 0.0 | 7.01 Comm | 0.05598 | 0.05598 | 0.05598 | 0.0 | 5.38 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.07 Other | | 0.1027 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30270 -2001.1794 -2001.1794 319.22037 -222.72011 336.0972 844.284 -2001.1794 0 30300 -2001.1796 -2001.1796 -60.414833 -83.496493 -107.58652 9.838511 -2001.1796 0 30400 -2001.1796 -2001.1796 1.697243 8.2333274 2.6402513 -5.7818496 -2001.1796 0 30500 -2001.1796 -2001.1796 -0.44594848 -0.43835651 -1.2134059 0.31391699 -2001.1796 0 30600 -2001.1796 -2001.1796 0.63093813 1.3079466 -0.28102354 0.86589132 -2001.1796 0 30629 -2001.1796 -2001.1796 0.13568676 0.19193169 0.23071228 -0.015583692 -2001.1796 0 Loop time of 0.691951 on 1 procs for 359 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.17944089 -2001.17958326 -2001.17958326 Force two-norm initial, final = 0.705141 0.000307178 Force max component initial, final = 0.606984 0.000165869 Final line search alpha, max atom move = 1 0.000165869 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52773 | 0.52773 | 0.52773 | 0.0 | 76.27 Neigh | 0.071856 | 0.071856 | 0.071856 | 0.0 | 10.38 Comm | 0.026941 | 0.026941 | 0.026941 | 0.0 | 3.89 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.07 Other | | 0.06477 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 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 : 30629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30629 -2001.1401 -2001.1401 286.44924 -198.35286 300.52846 757.17211 -2001.1401 0 30700 -2001.1402 -2001.1402 19.347218 18.355896 22.439784 17.245974 -2001.1402 0 30800 -2001.1402 -2001.1402 -0.10015422 0.64981685 0.12034458 -1.0706241 -2001.1402 0 30900 -2001.1402 -2001.1402 -0.29202056 -0.63208699 0.1708213 -0.41479601 -2001.1402 0 31000 -2001.1402 -2001.1402 -0.0045306467 -0.11318387 0.35564175 -0.25604981 -2001.1402 0 31100 -2001.1402 -2001.1402 0.0014165765 -0.013079417 0.022347035 -0.0050178887 -2001.1402 0 31200 -2001.1402 -2001.1402 -9.6791515e-07 4.371889e-06 -1.3039436e-05 5.7638018e-06 -2001.1402 0 31220 -2001.1402 -2001.1402 -3.3702857e-06 -4.9487385e-06 7.7214705e-07 -5.9342658e-06 -2001.1402 0 Loop time of 1.35223 on 1 procs for 591 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 = -2001.14005268 -2001.14016705 -2001.14016705 Force two-norm initial, final = 0.631922 2.06403e-08 Force max component initial, final = 0.544364 4.61782e-09 Final line search alpha, max atom move = 1 4.61782e-09 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1174 | 1.1174 | 1.1174 | 0.0 | 82.64 Neigh | 0.070647 | 0.070647 | 0.070647 | 0.0 | 5.22 Comm | 0.042569 | 0.042569 | 0.042569 | 0.0 | 3.15 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.07 Other | | 0.1205 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 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 : 31220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31220 -2001.1053 -2001.1053 253.07011 -174.52066 264.56099 669.17 -2001.1053 0 31300 -2001.1054 -2001.1054 -6.7026983 -24.85221 -13.274363 18.018478 -2001.1054 0 31400 -2001.1054 -2001.1054 -0.013471922 2.0107235 0.53486892 -2.5860082 -2001.1054 0 31500 -2001.1054 -2001.1054 0.084801542 -0.071973674 0.28618534 0.040192955 -2001.1054 0 31600 -2001.1054 -2001.1054 -0.10238488 -0.12366495 -0.013196635 -0.17029305 -2001.1054 0 31700 -2001.1054 -2001.1054 0.015378042 0.016153988 -0.0010326842 0.031012823 -2001.1054 0 31800 -2001.1054 -2001.1054 0.00021861877 -3.740107e-06 0.00036283746 0.00029675895 -2001.1054 0 31900 -2001.1054 -2001.1054 2.4523363e-07 8.4277058e-07 -1.9045238e-06 1.7974541e-06 -2001.1054 0 31969 -2001.1054 -2001.1054 4.4309794e-08 -5.0557376e-07 3.3789977e-07 3.0060338e-07 -2001.1054 0 Loop time of 1.86204 on 1 procs for 749 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.10528013 -2001.10536965 -2001.10536965 Force two-norm initial, final = 0.558139 4.91892e-10 Force max component initial, final = 0.481103 3.6349e-10 Final line search alpha, max atom move = 1 3.6349e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5462 | 1.5462 | 1.5462 | 0.0 | 83.04 Neigh | 0.088322 | 0.088322 | 0.088322 | 0.0 | 4.74 Comm | 0.0751 | 0.0751 | 0.0751 | 0.0 | 4.03 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.06 Other | | 0.1512 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62658 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 540.155 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 : 31969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31969 -2001.0752 -2001.0752 219.53683 -150.62943 228.88211 580.3578 -2001.0752 0 32000 -2001.0752 -2001.0752 -28.125725 -49.312462 -40.867017 5.8023048 -2001.0752 0 32100 -2001.0752 -2001.0752 -0.4486463 5.8807418 -2.6239357 -4.602745 -2001.0752 0 32200 -2001.0752 -2001.0752 0.026784004 0.26457107 0.2700893 -0.45430836 -2001.0752 0 32300 -2001.0752 -2001.0752 -0.00058421198 -0.050101462 -0.050455221 0.098804047 -2001.0752 0 32391 -2001.0752 -2001.0752 -0.0012808169 -0.0036299827 0.00043596642 -0.0006484346 -2001.0752 0 Loop time of 0.972856 on 1 procs for 422 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.07516007 -2001.07522746 -2001.07522746 Force two-norm initial, final = 0.483832 1.35026e-05 Force max component initial, final = 0.417256 2.60986e-06 Final line search alpha, max atom move = 1 2.60986e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74919 | 0.74919 | 0.74919 | 0.0 | 77.01 Neigh | 0.082494 | 0.082494 | 0.082494 | 0.0 | 8.48 Comm | 0.041723 | 0.041723 | 0.041723 | 0.0 | 4.29 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.06 Other | | 0.09873 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 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 : 32391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32391 -2001.0497 -2001.0497 185.76096 -126.86019 193.26108 490.88198 -2001.0497 0 32400 -2001.0498 -2001.0498 -263.75351 -172.0001 -236.19749 -383.06294 -2001.0498 0 32500 -2001.0498 -2001.0498 -4.2111238 -3.7254728 -4.5279577 -4.379941 -2001.0498 0 32600 -2001.0498 -2001.0498 -0.51515848 -0.11820347 0.76770014 -2.1949721 -2001.0498 0 32700 -2001.0498 -2001.0498 0.0007041296 0.0044749886 -0.000962148 -0.0014004518 -2001.0498 0 32800 -2001.0498 -2001.0498 2.4298661e-05 0.00030360707 0.00035927824 -0.00058998932 -2001.0498 0 32900 -2001.0498 -2001.0498 3.9554132e-08 -4.6506581e-08 3.1831836e-08 1.3333714e-07 -2001.0498 0 32946 -2001.0498 -2001.0498 2.3447509e-07 -1.1643716e-07 4.3625129e-07 3.8361114e-07 -2001.0498 0 Loop time of 0.875157 on 1 procs for 555 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.04972289 -2001.04977117 -2001.04977117 Force two-norm initial, final = 0.409102 4.55499e-10 Force max component initial, final = 0.35293 3.13654e-10 Final line search alpha, max atom move = 1 3.13654e-10 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71118 | 0.71118 | 0.71118 | 0.0 | 81.26 Neigh | 0.046021 | 0.046021 | 0.046021 | 0.0 | 5.26 Comm | 0.031889 | 0.031889 | 0.031889 | 0.0 | 3.64 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.07 Other | | 0.08527 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62626 ave 62626 max 62626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62626 Ave neighs/atom = 539.879 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32946 -2001.029 -2001.029 151.79108 -103.18644 157.69335 400.86633 -2001.029 0 33000 -2001.029 -2001.029 -6.4991985 -11.68575 -4.4638587 -3.347987 -2001.029 0 33100 -2001.029 -2001.029 2.3798663 3.1972834 0.14871774 3.7935979 -2001.029 0 33200 -2001.029 -2001.029 -0.21963995 -0.27575482 -0.23222493 -0.1509401 -2001.029 0 33300 -2001.029 -2001.029 -3.208915e-05 -1.2850424e-05 -7.68842e-05 -6.5328262e-06 -2001.029 0 33400 -2001.029 -2001.029 -3.4797797e-08 -8.3421148e-10 -2.3897285e-07 1.3541367e-07 -2001.029 0 33498 -2001.029 -2001.029 4.4277024e-08 6.6330822e-08 5.6421916e-08 1.0078335e-08 -2001.029 0 Loop time of 0.876057 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.02899384 -2001.02902611 -2001.02902611 Force two-norm initial, final = 0.334029 1.06256e-10 Force max component initial, final = 0.288214 4.76908e-11 Final line search alpha, max atom move = 1 4.76908e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72168 | 0.72168 | 0.72168 | 0.0 | 82.38 Neigh | 0.029665 | 0.029665 | 0.029665 | 0.0 | 3.39 Comm | 0.034416 | 0.034416 | 0.034416 | 0.0 | 3.93 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.10 Other | | 0.08924 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33498 -2001.013 -2001.013 117.66613 -79.603631 122.17624 310.42577 -2001.013 0 33500 -2001.013 -2001.013 8.3175824 71.648272 18.047184 -64.742709 -2001.013 0 33600 -2001.013 -2001.013 -2.0015552 1.8930247 -11.118472 3.2207815 -2001.013 0 33700 -2001.013 -2001.013 0.20301923 0.16867499 0.68353126 -0.24314857 -2001.013 0 33800 -2001.013 -2001.013 0.022373263 -0.004138455 0.026850612 0.044407631 -2001.013 0 33900 -2001.013 -2001.013 0.0006278734 0.0015728967 -0.0032772908 0.0035880143 -2001.013 0 Loop time of 0.671484 on 1 procs for 402 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.01299313 -2001.01301255 -2001.01301255 Force two-norm initial, final = 0.25869 4.8175e-06 Force max component initial, final = 0.223191 2.57972e-06 Final line search alpha, max atom move = 1 2.57972e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54315 | 0.54315 | 0.54315 | 0.0 | 80.89 Neigh | 0.032417 | 0.032417 | 0.032417 | 0.0 | 4.83 Comm | 0.026763 | 0.026763 | 0.026763 | 0.0 | 3.99 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.11 Other | | 0.06828 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 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 : 33900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33900 -2001.0019 -2001.0019 -7.2047665 -226.08154 40.992858 163.47439 -2001.0019 0 34000 -2001.0019 -2001.0019 -5.4805122 -9.9602438 -5.9362991 -0.54499372 -2001.0019 0 34100 -2001.0019 -2001.0019 -0.73243715 -0.40417575 -0.69688291 -1.0962528 -2001.0019 0 34120 -2001.0019 -2001.0019 -0.50317776 -1.2735233 -0.70531703 0.469307 -2001.0019 0 Loop time of 0.338787 on 1 procs for 220 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 = -2001.0019012 -2001.00190905 -2001.00190905 Force two-norm initial, final = 0.209348 0.00128418 Force max component initial, final = 0.16255 0.000915651 Final line search alpha, max atom move = 1 0.000915651 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27776 | 0.27776 | 0.27776 | 0.0 | 81.99 Neigh | 0.015654 | 0.015654 | 0.015654 | 0.0 | 4.62 Comm | 0.012245 | 0.012245 | 0.012245 | 0.0 | 3.61 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.07 Other | | 0.03284 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 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 : 34120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34120 -2000.9956 -2000.9956 47.943206 -34.939267 50.121035 128.64785 -2000.9956 0 34200 -2000.9956 -2000.9956 1.5018977 0.37112523 2.1671379 1.96743 -2000.9956 0 34300 -2000.9956 -2000.9956 0.099498553 0.15010763 0.14087358 0.0075144473 -2000.9956 0 34400 -2000.9956 -2000.9956 0.035750431 0.024899114 0.0045730282 0.077779151 -2000.9956 0 34500 -2000.9956 -2000.9956 0.027129014 0.025666537 0.027482233 0.028238272 -2000.9956 0 34600 -2000.9956 -2000.9956 0.00019476289 -9.221416e-05 0.00066446718 1.2035656e-05 -2000.9956 0 34700 -2000.9956 -2000.9956 -4.0908282e-07 -1.8900405e-06 1.4860565e-06 -8.2326448e-07 -2000.9956 0 34719 -2000.9956 -2000.9956 2.7527008e-07 1.4716969e-06 7.5317815e-07 -1.3990648e-06 -2000.9956 0 Loop time of 1.0946 on 1 procs for 599 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 = -2000.99564022 -2000.99564362 -2000.99564362 Force two-norm initial, final = 0.107644 1.68352e-09 Force max component initial, final = 0.0924961 1.05813e-09 Final line search alpha, max atom move = 1 1.05813e-09 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93443 | 0.93443 | 0.93443 | 0.0 | 85.37 Neigh | 0.026321 | 0.026321 | 0.026321 | 0.0 | 2.40 Comm | 0.035743 | 0.035743 | 0.035743 | 0.0 | 3.27 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.07 Other | | 0.09714 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 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 : 34719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34719 -2000.9941 -2000.9941 14.088542 -10.251024 15.414673 37.101977 -2000.9941 0 34800 -2000.9941 -2000.9941 0.019591937 -0.029624601 -0.0047339751 0.093134387 -2000.9941 0 34900 -2000.9941 -2000.9941 0.00070880138 0.00067842495 0.0054738034 -0.0040258242 -2000.9941 0 35000 -2000.9941 -2000.9941 0.00039593358 -0.00017364123 0.0018733774 -0.00051193543 -2000.9941 0 35100 -2000.9941 -2000.9941 1.3315027e-06 9.5217583e-06 -6.7816363e-06 1.2543861e-06 -2000.9941 0 35200 -2000.9941 -2000.9941 -1.4492086e-07 -6.6692078e-08 -9.5307592e-08 -2.7276291e-07 -2000.9941 0 35209 -2000.9941 -2000.9941 1.1847129e-08 5.6723501e-08 3.1966773e-09 -2.4378792e-08 -2000.9941 0 Loop time of 0.928956 on 1 procs for 490 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 = -2000.99414519 -2000.9941455 -2000.9941455 Force two-norm initial, final = 0.0315149 2.16949e-10 Force max component initial, final = 0.0266759 4.88038e-11 Final line search alpha, max atom move = 1 4.88038e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76817 | 0.76817 | 0.76817 | 0.0 | 82.69 Neigh | 0.017988 | 0.017988 | 0.017988 | 0.0 | 1.94 Comm | 0.041896 | 0.041896 | 0.041896 | 0.0 | 4.51 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.04 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.08 Other | | 0.09974 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35209 -2000.9974 -2000.9974 -20.266243 13.138688 -19.96988 -53.967537 -2000.9974 0 35300 -2000.9974 -2000.9974 0.32521662 1.0059832 -0.27301 0.24267665 -2000.9974 0 35400 -2000.9974 -2000.9974 0.0066332235 0.018124753 -0.0011704459 0.0029453633 -2000.9974 0 35500 -2000.9974 -2000.9974 0.0057421153 0.0097901544 0.0030043921 0.0044317993 -2000.9974 0 35600 -2000.9974 -2000.9974 0.0001336749 9.4889702e-05 0.00013156179 0.00017457319 -2000.9974 0 35700 -2000.9974 -2000.9974 3.7425488e-08 1.8354246e-08 4.7588621e-08 4.6333597e-08 -2000.9974 0 35791 -2000.9974 -2000.9974 2.0778855e-08 1.0478712e-08 4.7292493e-08 4.5653612e-09 -2000.9974 0 Loop time of 1.0126 on 1 procs for 582 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 = -2000.99741629 -2000.99741682 -2000.99741682 Force two-norm initial, final = 0.0442309 4.83125e-11 Force max component initial, final = 0.0388021 3.40027e-11 Final line search alpha, max atom move = 1 3.40027e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86022 | 0.86022 | 0.86022 | 0.0 | 84.95 Neigh | 0.008884 | 0.008884 | 0.008884 | 0.0 | 0.88 Comm | 0.032247 | 0.032247 | 0.032247 | 0.0 | 3.18 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.06 Other | | 0.1105 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 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 : 35791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35791 -2001.0055 -2001.0055 -54.580172 36.518939 -55.33363 -144.92583 -2001.0055 0 35800 -2001.0055 -2001.0055 -45.285301 -15.067691 -60.610073 -60.178137 -2001.0055 0 35900 -2001.0055 -2001.0055 -0.10053087 1.7706223 -0.90782512 -1.1643898 -2001.0055 0 36000 -2001.0055 -2001.0055 0.10736706 -0.081828775 0.17200457 0.23192537 -2001.0055 0 36100 -2001.0055 -2001.0055 0.03930883 -0.0010647432 0.092117626 0.026873609 -2001.0055 0 36200 -2001.0055 -2001.0055 2.3280843e-05 -0.0073210267 0.0033377846 0.0040530846 -2001.0055 0 36300 -2001.0055 -2001.0055 -1.4115662e-06 8.642352e-06 -7.4572126e-06 -5.4198381e-06 -2001.0055 0 36400 -2001.0055 -2001.0055 3.3662213e-07 7.019022e-07 -2.5373029e-07 5.6169447e-07 -2001.0055 0 36402 -2001.0055 -2001.0055 1.1462759e-07 7.8617024e-09 2.9125457e-07 4.4766485e-08 -2001.0055 0 Loop time of 1.03182 on 1 procs for 611 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 = -2001.00545129 -2001.00545532 -2001.00545532 Force two-norm initial, final = 0.119845 3.10693e-10 Force max component initial, final = 0.1042 2.09408e-10 Final line search alpha, max atom move = 1 2.09408e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86777 | 0.86777 | 0.86777 | 0.0 | 84.10 Neigh | 0.024227 | 0.024227 | 0.024227 | 0.0 | 2.35 Comm | 0.03814 | 0.03814 | 0.03814 | 0.0 | 3.70 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.03 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.09 Other | | 0.1005 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 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 : 36402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36402 -2001.0182 -2001.0182 -88.815405 59.905353 -90.682954 -235.66862 -2001.0182 0 36500 -2001.0183 -2001.0183 -2.2171698 -2.6627754 -0.58213346 -3.4066004 -2001.0183 0 36600 -2001.0183 -2001.0183 -0.19812518 -0.28497158 -0.0046006042 -0.30480337 -2001.0183 0 36603 -2001.0183 -2001.0183 0.28794709 0.13677733 0.34715656 0.37990738 -2001.0183 0 Loop time of 0.382912 on 1 procs for 201 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.01824355 -2001.01825436 -2001.01825436 Force two-norm initial, final = 0.195314 0.000509598 Force max component initial, final = 0.169442 0.000273148 Final line search alpha, max atom move = 1 0.000273148 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29925 | 0.29925 | 0.29925 | 0.0 | 78.15 Neigh | 0.036281 | 0.036281 | 0.036281 | 0.0 | 9.48 Comm | 0.014609 | 0.014609 | 0.014609 | 0.0 | 3.82 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.08 Other | | 0.03238 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36603 -2001.0358 -2001.0358 -122.64639 83.450932 -125.67771 -325.71238 -2001.0358 0 36700 -2001.0358 -2001.0358 0.30203349 7.6550505 12.846692 -19.595642 -2001.0358 0 36800 -2001.0358 -2001.0358 -0.059329651 -0.20081241 -0.28988302 0.31270647 -2001.0358 0 36900 -2001.0358 -2001.0358 0.1614818 0.38437431 -0.06171326 0.16178434 -2001.0358 0 36944 -2001.0358 -2001.0358 -0.0070864979 0.23343577 -0.12915768 -0.12553759 -2001.0358 0 Loop time of 0.544506 on 1 procs for 341 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.03578212 -2001.03580284 -2001.03580284 Force two-norm initial, final = 0.270251 0.000218147 Force max component initial, final = 0.234182 0.000167835 Final line search alpha, max atom move = 1 0.000167835 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43567 | 0.43567 | 0.43567 | 0.0 | 80.01 Neigh | 0.036414 | 0.036414 | 0.036414 | 0.0 | 6.69 Comm | 0.021584 | 0.021584 | 0.021584 | 0.0 | 3.96 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.07 Other | | 0.05035 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36944 -2001.0581 -2001.0581 -156.90266 106.99271 -161.49169 -416.20899 -2001.0581 0 37000 -2001.0581 -2001.0581 -2.6921872 -2.6934328 -2.0650034 -3.3181254 -2001.0581 0 37100 -2001.0581 -2001.0581 1.2781994 0.59507115 3.0751247 0.16440232 -2001.0581 0 37200 -2001.0581 -2001.0581 0.18909717 0.37774478 0.23693234 -0.047385621 -2001.0581 0 37235 -2001.0581 -2001.0581 -0.2377064 -0.529802 -0.22320471 0.039887525 -2001.0581 0 Loop time of 0.563412 on 1 procs for 291 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 = -2001.05805098 -2001.05808506 -2001.05808506 Force two-norm initial, final = 0.345671 0.000442131 Force max component initial, final = 0.299245 0.000380913 Final line search alpha, max atom move = 1 0.000380913 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40282 | 0.40282 | 0.40282 | 0.0 | 71.50 Neigh | 0.090831 | 0.090831 | 0.090831 | 0.0 | 16.12 Comm | 0.020981 | 0.020981 | 0.020981 | 0.0 | 3.72 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.08 Other | | 0.04827 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 37235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37235 -2001.085 -2001.085 -190.89819 129.72799 -196.92647 -505.49611 -2001.085 0 37300 -2001.0851 -2001.0851 -9.1137727 -16.680903 0.29614241 -10.956558 -2001.0851 0 37400 -2001.0851 -2001.0851 0.43880045 -0.27826209 0.71985951 0.87480394 -2001.0851 0 37500 -2001.0851 -2001.0851 0.72686034 0.69508101 1.874011 -0.38851099 -2001.0851 0 37598 -2001.0851 -2001.0851 0.007185061 0.19822643 0.013022209 -0.18969346 -2001.0851 0 Loop time of 0.615797 on 1 procs for 363 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 = -2001.08502991 -2001.08508047 -2001.08508047 Force two-norm initial, final = 0.420068 0.000210289 Force max component initial, final = 0.363438 0.000142518 Final line search alpha, max atom move = 1 0.000142518 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47017 | 0.47017 | 0.47017 | 0.0 | 76.35 Neigh | 0.066384 | 0.066384 | 0.066384 | 0.0 | 10.78 Comm | 0.023768 | 0.023768 | 0.023768 | 0.0 | 3.86 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.07 Other | | 0.05499 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 37598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37598 -2001.1167 -2001.1167 -224.18135 154.02493 -232.04033 -594.52866 -2001.1167 0 37600 -2001.1167 -2001.1167 -107.3594 -202.28964 -119.07568 -0.71288249 -2001.1167 0 37700 -2001.1168 -2001.1168 -0.25053479 25.038482 -14.934953 -10.855134 -2001.1168 0 37800 -2001.1168 -2001.1168 -0.61585405 1.9984209 -2.9015085 -0.94447449 -2001.1168 0 37900 -2001.1168 -2001.1168 -0.52872437 0.49545637 -1.2790504 -0.80257914 -2001.1168 0 37974 -2001.1168 -2001.1168 -0.0062135905 -0.021902137 -0.053170516 0.056431882 -2001.1168 0 Loop time of 0.646063 on 1 procs for 376 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 = -2001.11669361 -2001.11676349 -2001.11676349 Force two-norm initial, final = 0.494435 0.00011424 Force max component initial, final = 0.427446 4.05727e-05 Final line search alpha, max atom move = 1 4.05727e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51497 | 0.51497 | 0.51497 | 0.0 | 79.71 Neigh | 0.043815 | 0.043815 | 0.043815 | 0.0 | 6.78 Comm | 0.02478 | 0.02478 | 0.02478 | 0.0 | 3.84 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.08 Other | | 0.06187 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 37974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37974 -2001.153 -2001.153 -257.44018 177.4584 -267.46743 -682.31152 -2001.153 0 38000 -2001.1531 -2001.1531 20.418808 42.309124 79.132341 -60.185042 -2001.1531 0 38100 -2001.1531 -2001.1531 -19.12039 -16.08376 -11.316793 -29.960617 -2001.1531 0 38200 -2001.1531 -2001.1531 -0.096454758 0.52238057 0.26252571 -1.0742705 -2001.1531 0 38300 -2001.1531 -2001.1531 -0.010586505 0.0033450775 0.1742171 -0.20932169 -2001.1531 0 38400 -2001.1531 -2001.1531 -0.0015844484 0.0022984896 -0.00074335111 -0.0063084835 -2001.1531 0 38500 -2001.1531 -2001.1531 -1.9274327e-05 8.5758246e-05 -4.8923766e-05 -9.465746e-05 -2001.1531 0 38600 -2001.1531 -2001.1531 -1.9652386e-07 -2.7127047e-06 6.1752518e-06 -4.0521187e-06 -2001.1531 0 38641 -2001.1531 -2001.1531 -1.025991e-07 -1.0079425e-07 -3.2742107e-07 1.2041802e-07 -2001.1531 0 Loop time of 1.07683 on 1 procs for 667 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.15301088 -2001.15310313 -2001.15310313 Force two-norm initial, final = 0.567891 2.62729e-10 Force max component initial, final = 0.490554 2.354e-10 Final line search alpha, max atom move = 1 2.354e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86408 | 0.86408 | 0.86408 | 0.0 | 80.24 Neigh | 0.069324 | 0.069324 | 0.069324 | 0.0 | 6.44 Comm | 0.040827 | 0.040827 | 0.040827 | 0.0 | 3.79 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.07 Other | | 0.1016 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 38641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38641 -2001.1939 -2001.1939 -290.35066 201.23463 -302.7888 -769.49783 -2001.1939 0 38700 -2001.1941 -2001.1941 2.5537771 12.635267 -14.617958 9.6440216 -2001.1941 0 38800 -2001.1941 -2001.1941 0.9352309 1.1384817 0.49862621 1.1685848 -2001.1941 0 38900 -2001.1941 -2001.1941 -0.039913595 -0.052297328 -0.0057828881 -0.061660568 -2001.1941 0 39000 -2001.1941 -2001.1941 -0.00024719122 -0.00026149814 -0.00043163096 -4.8444546e-05 -2001.1941 0 39100 -2001.1941 -2001.1941 1.9412225e-06 1.0840089e-06 4.1396413e-06 6.000171e-07 -2001.1941 0 39200 -2001.1941 -2001.1941 -5.6151905e-09 6.659396e-08 -6.080555e-08 -2.2633981e-08 -2001.1941 0 39207 -2001.1941 -2001.1941 -1.2334647e-08 -1.5517256e-08 -3.3794459e-08 1.2307773e-08 -2001.1941 0 Loop time of 1.13058 on 1 procs for 566 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 = -2001.19394509 -2001.19406265 -2001.19406265 Force two-norm initial, final = 0.640972 4.98982e-11 Force max component initial, final = 0.55323 2.42962e-11 Final line search alpha, max atom move = 1 2.42962e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90328 | 0.90328 | 0.90328 | 0.0 | 79.90 Neigh | 0.086049 | 0.086049 | 0.086049 | 0.0 | 7.61 Comm | 0.037624 | 0.037624 | 0.037624 | 0.0 | 3.33 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.06 Other | | 0.1027 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 39207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39207 -2001.2395 -2001.2395 -322.89023 225.10612 -338.17909 -855.59773 -2001.2395 0 39300 -2001.2396 -2001.2396 2.7985967 10.46593 6.647457 -8.7175971 -2001.2396 0 39400 -2001.2396 -2001.2396 -1.7857553 -2.4502538 0.66756006 -3.5745721 -2001.2396 0 39500 -2001.2396 -2001.2396 -0.51155028 -0.80624407 -0.71587045 -0.012536333 -2001.2396 0 39600 -2001.2396 -2001.2396 0.018791483 -0.035943654 0.011936919 0.080381184 -2001.2396 0 39700 -2001.2396 -2001.2396 0.0015784323 -0.027688604 0.024964559 0.0074593417 -2001.2396 0 39800 -2001.2396 -2001.2396 -0.00015594366 -0.001173066 0.0014622958 -0.00075706079 -2001.2396 0 39900 -2001.2396 -2001.2396 4.5416613e-05 1.6894695e-05 3.5706665e-05 8.3648479e-05 -2001.2396 0 40000 -2001.2396 -2001.2396 -9.7442847e-08 -3.1496377e-07 1.9045739e-08 3.5894907e-09 -2001.2396 0 40023 -2001.2396 -2001.2396 1.2700851e-07 2.2201538e-07 8.2973907e-07 -6.7072892e-07 -2001.2396 0 Loop time of 2.02497 on 1 procs for 816 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 = -2001.2394535 -2001.23959909 -2001.23959909 Force two-norm initial, final = 0.713332 8.14473e-10 Force max component initial, final = 0.615123 5.96524e-10 Final line search alpha, max atom move = 1 5.96524e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6599 | 1.6599 | 1.6599 | 0.0 | 81.97 Neigh | 0.11079 | 0.11079 | 0.11079 | 0.0 | 5.47 Comm | 0.071973 | 0.071973 | 0.071973 | 0.0 | 3.55 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0012581 | 0.0012581 | 0.0012581 | 0.0 | 0.06 Other | | 0.1808 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 40023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40023 -2001.2895 -2001.2895 -355.00051 249.11073 -373.58507 -940.52719 -2001.2895 0 40100 -2001.2897 -2001.2897 -6.5949451 -58.165977 20.102463 18.278679 -2001.2897 0 40200 -2001.2897 -2001.2897 1.966157 3.302708 1.6724335 0.92332947 -2001.2897 0 40300 -2001.2897 -2001.2897 -1.8145564 -1.2103978 -0.37335914 -3.8599123 -2001.2897 0 40350 -2001.2897 -2001.2897 0.31711716 0.43540081 0.9027828 -0.38683211 -2001.2897 0 Loop time of 0.615765 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 = -2001.28948656 -2001.28966279 -2001.28966279 Force two-norm initial, final = 0.784913 0.000859003 Force max component initial, final = 0.676172 0.000649027 Final line search alpha, max atom move = 1 0.000649027 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45797 | 0.45797 | 0.45797 | 0.0 | 74.37 Neigh | 0.074319 | 0.074319 | 0.074319 | 0.0 | 12.07 Comm | 0.025023 | 0.025023 | 0.025023 | 0.0 | 4.06 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.07 Other | | 0.05789 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 40350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40350 -2001.3442 -2001.3442 -522.2784 121.35848 -476.67273 -1211.521 -2001.3442 0 40400 -2001.3445 -2001.3445 16.828408 21.073355 20.315598 9.096271 -2001.3445 0 40500 -2001.3445 -2001.3445 0.85384776 -0.34569482 5.1459947 -2.2387566 -2001.3445 0 40572 -2001.3445 -2001.3445 -0.62750268 -0.51467788 -0.64194528 -0.72588489 -2001.3445 0 Loop time of 0.466785 on 1 procs for 222 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 = -2001.34423727 -2001.34447498 -2001.34447498 Force two-norm initial, final = 0.975384 0.00108486 Force max component initial, final = 0.870982 0.00052185 Final line search alpha, max atom move = 1 0.00052185 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33505 | 0.33505 | 0.33505 | 0.0 | 71.78 Neigh | 0.068024 | 0.068024 | 0.068024 | 0.0 | 14.57 Comm | 0.019032 | 0.019032 | 0.019032 | 0.0 | 4.08 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.07 Other | | 0.04431 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62603 ave 62603 max 62603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62603 Ave neighs/atom = 539.681 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 : 40572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40572 -2001.4036 -2001.4036 -374.58819 421.41763 -443.35212 -1101.8301 -2001.4036 0 40600 -2001.4038 -2001.4038 14.324524 47.387135 10.954454 -15.368016 -2001.4038 0 40700 -2001.4039 -2001.4039 3.8180575 2.82243 3.1115911 5.5201514 -2001.4039 0 40800 -2001.4039 -2001.4039 0.54230065 0.97941857 0.31500792 0.33247545 -2001.4039 0 40900 -2001.4039 -2001.4039 -0.016084906 0.069357803 -0.012315967 -0.10529655 -2001.4039 0 41000 -2001.4039 -2001.4039 1.6834179e-06 2.5036882e-06 1.2024244e-06 1.3441412e-06 -2001.4039 0 41100 -2001.4039 -2001.4039 1.9757506e-07 2.0768071e-07 3.2227683e-07 6.2767634e-08 -2001.4039 0 41102 -2001.4039 -2001.4039 1.4807694e-07 4.7865884e-08 3.2801676e-07 6.8348166e-08 -2001.4039 0 Loop time of 1.36711 on 1 procs for 530 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 = -2001.4036149 -2001.40385699 -2001.40385699 Force two-norm initial, final = 0.94645 2.76944e-10 Force max component initial, final = 0.792103 2.35807e-10 Final line search alpha, max atom move = 1 2.35807e-10 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9772 | 0.9772 | 0.9772 | 0.0 | 71.48 Neigh | 0.16727 | 0.16727 | 0.16727 | 0.0 | 12.24 Comm | 0.043263 | 0.043263 | 0.043263 | 0.0 | 3.16 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.06 Other | | 0.1783 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62572 ave 62572 max 62572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62572 Ave neighs/atom = 539.414 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 : 41102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41102 -2001.4673 -2001.4673 -449.56046 320.74955 -480.66238 -1188.7685 -2001.4673 0 41200 -2001.4676 -2001.4676 -8.5442854 3.3502991 -34.240536 5.2573805 -2001.4676 0 41300 -2001.4676 -2001.4676 0.78415607 3.9158668 -2.1162367 0.5528381 -2001.4676 0 41400 -2001.4676 -2001.4676 1.1979184 3.158054 0.53548063 -0.099779449 -2001.4676 0 41500 -2001.4676 -2001.4676 -0.097607956 0.36418692 -0.29136153 -0.36564926 -2001.4676 0 41600 -2001.4676 -2001.4676 -0.0030144522 0.013226806 -0.030574427 0.0083042648 -2001.4676 0 41649 -2001.4676 -2001.4676 0.019139102 0.015688392 0.049090812 -0.0073618975 -2001.4676 0 Loop time of 1.30476 on 1 procs for 547 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 = -2001.46730486 -2001.46758729 -2001.46758729 Force two-norm initial, final = 0.995233 3.92796e-05 Force max component initial, final = 0.854588 3.529e-05 Final line search alpha, max atom move = 1 3.529e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95894 | 0.95894 | 0.95894 | 0.0 | 73.50 Neigh | 0.13205 | 0.13205 | 0.13205 | 0.0 | 10.12 Comm | 0.076055 | 0.076055 | 0.076055 | 0.0 | 5.83 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.08 Other | | 0.1366 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62572 ave 62572 max 62572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62572 Ave neighs/atom = 539.414 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 : 41649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41649 -2001.5352 -2001.5352 -479.35057 345.48782 -516.06864 -1267.4709 -2001.5352 0 41700 -2001.5356 -2001.5356 -46.472612 -51.205434 -119.56855 31.356152 -2001.5356 0 41800 -2001.5356 -2001.5356 -5.2470842 -14.32346 2.5552871 -3.9730794 -2001.5356 0 41900 -2001.5356 -2001.5356 0.36253241 1.0720784 1.7300135 -1.7144946 -2001.5356 0 42000 -2001.5356 -2001.5356 0.25683404 0.035130663 0.67188934 0.063482114 -2001.5356 0 42100 -2001.5356 -2001.5356 -0.0042275912 -0.015316563 0.014601102 -0.011967313 -2001.5356 0 42200 -2001.5356 -2001.5356 7.8579595e-05 8.9518897e-05 4.2157794e-05 0.00010406209 -2001.5356 0 42300 -2001.5356 -2001.5356 1.1197491e-07 8.6333211e-07 -3.7334165e-07 -1.5406572e-07 -2001.5356 0 42400 -2001.5356 -2001.5356 -3.2780397e-08 -4.6655885e-08 -6.2162696e-08 1.047739e-08 -2001.5356 0 42418 -2001.5356 -2001.5356 -2.9969185e-08 -7.663377e-08 2.1911655e-08 -3.5185439e-08 -2001.5356 0 Loop time of 1.8326 on 1 procs for 769 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 = -2001.53524719 -2001.53556884 -2001.53556884 Force two-norm initial, final = 1.06267 7.44769e-11 Force max component initial, final = 0.911146 5.50879e-11 Final line search alpha, max atom move = 1 5.50879e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4996 | 1.4996 | 1.4996 | 0.0 | 81.83 Neigh | 0.099947 | 0.099947 | 0.099947 | 0.0 | 5.45 Comm | 0.055448 | 0.055448 | 0.055448 | 0.0 | 3.03 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.02 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.06 Other | | 0.1762 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62604 ave 62604 max 62604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62604 Ave neighs/atom = 539.69 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42418 -2001.6073 -2001.6073 -508.42676 370.40782 -551.55939 -1344.1287 -2001.6073 0 42500 -2001.6077 -2001.6077 -2.8627692 23.046136 -44.63046 12.996017 -2001.6077 0 42600 -2001.6077 -2001.6077 -7.9360989 -12.8503 -0.624151 -10.333846 -2001.6077 0 42700 -2001.6077 -2001.6077 -0.94684471 -0.57135583 -1.5635964 -0.70558186 -2001.6077 0 42800 -2001.6077 -2001.6077 0.0033299255 -0.013308709 -0.014815107 0.038113593 -2001.6077 0 42900 -2001.6077 -2001.6077 -0.0030672068 0.0013386439 -0.006506612 -0.0040336523 -2001.6077 0 43000 -2001.6077 -2001.6077 -2.1923127e-06 -5.7517203e-06 -1.0000821e-07 -7.252097e-07 -2001.6077 0 43100 -2001.6077 -2001.6077 -1.287908e-06 2.9134367e-06 -4.3901621e-06 -2.3869985e-06 -2001.6077 0 43135 -2001.6077 -2001.6077 -4.1767999e-07 -3.8218427e-07 -4.5344972e-07 -4.1740598e-07 -2001.6077 0 Loop time of 1.45166 on 1 procs for 717 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 = -2001.60734591 -2001.60770832 -2001.60770832 Force two-norm initial, final = 1.12877 6.47197e-10 Force max component initial, final = 0.96623 3.25957e-10 Final line search alpha, max atom move = 1 3.25957e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1429 | 1.1429 | 1.1429 | 0.0 | 78.73 Neigh | 0.10684 | 0.10684 | 0.10684 | 0.0 | 7.36 Comm | 0.06566 | 0.06566 | 0.06566 | 0.0 | 4.52 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.02 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.08 Other | | 0.1348 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62596 ave 62596 max 62596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62596 Ave neighs/atom = 539.621 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 : 43135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43135 -2001.6836 -2001.6836 -491.77251 502.64863 -586.97346 -1390.9927 -2001.6836 0 43200 -2001.684 -2001.684 -28.263818 -3.9914266 -30.734414 -50.065614 -2001.684 0 43300 -2001.684 -2001.684 18.040861 11.037536 29.703951 13.381096 -2001.684 0 43400 -2001.684 -2001.684 0.54823419 0.48811949 0.58475869 0.57182438 -2001.684 0 43500 -2001.684 -2001.684 0.19091938 0.32200469 0.096065916 0.15468752 -2001.684 0 43600 -2001.684 -2001.684 -0.0006453582 -7.4192055e-05 -0.0031863329 0.0013244503 -2001.684 0 43700 -2001.684 -2001.684 6.825915e-06 1.3251769e-05 1.6299656e-05 -9.0736799e-06 -2001.684 0 43800 -2001.684 -2001.684 4.5166469e-06 4.8080408e-06 3.9164855e-06 4.8254144e-06 -2001.684 0 43847 -2001.684 -2001.684 -1.8710562e-08 -4.4048868e-08 -1.1449277e-08 -6.3354154e-10 -2001.684 0 Loop time of 1.28239 on 1 procs for 712 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 = -2001.6835752 -2001.68397245 -2001.68397245 Force two-norm initial, final = 1.1969 1.50912e-10 Force max component initial, final = 0.999894 3.5739e-11 Final line search alpha, max atom move = 1 3.5739e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0103 | 1.0103 | 1.0103 | 0.0 | 78.78 Neigh | 0.1005 | 0.1005 | 0.1005 | 0.0 | 7.84 Comm | 0.058197 | 0.058197 | 0.058197 | 0.0 | 4.54 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.07 Other | | 0.1123 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62596 ave 62596 max 62596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62596 Ave neighs/atom = 539.621 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43847 -2001.7638 -2001.7638 -564.28215 420.10461 -622.27026 -1490.6808 -2001.7638 0 43900 -2001.7642 -2001.7642 12.213442 -32.802169 -56.953311 126.39581 -2001.7642 0 44000 -2001.7642 -2001.7642 -12.845884 -3.8700934 -19.611739 -15.055819 -2001.7642 0 44100 -2001.7642 -2001.7642 0.50281617 1.8990198 -2.9211152 2.5305439 -2001.7642 0 44200 -2001.7642 -2001.7642 0.39169705 0.48181726 0.22402253 0.46925137 -2001.7642 0 44300 -2001.7642 -2001.7642 0.00032618302 -0.00031735188 0.0050707528 -0.0037748518 -2001.7642 0 44400 -2001.7642 -2001.7642 7.7437105e-05 0.00012702815 7.3647862e-05 3.1635308e-05 -2001.7642 0 44500 -2001.7642 -2001.7642 3.9546157e-07 -3.6762541e-06 3.1555529e-06 1.7070859e-06 -2001.7642 0 44600 -2001.7642 -2001.7642 -2.2131164e-07 2.6342977e-07 -4.9645709e-07 -4.3090761e-07 -2001.7642 0 44646 -2001.7642 -2001.7642 2.5547032e-07 9.7370682e-08 2.9328082e-07 3.7575945e-07 -2001.7642 0 Loop time of 1.42616 on 1 procs for 799 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 = -2001.7637816 -2001.76422903 -2001.76422903 Force two-norm initial, final = 1.25626 3.51151e-10 Force max component initial, final = 1.07153 2.70104e-10 Final line search alpha, max atom move = 1 2.70104e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1597 | 1.1597 | 1.1597 | 0.0 | 81.31 Neigh | 0.084783 | 0.084783 | 0.084783 | 0.0 | 5.94 Comm | 0.051708 | 0.051708 | 0.051708 | 0.0 | 3.63 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.02 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.08 Other | | 0.1286 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62596 ave 62596 max 62596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62596 Ave neighs/atom = 539.621 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44646 -2001.8478 -2001.8478 -590.56859 445.77453 -657.57016 -1559.9101 -2001.8478 0 44700 -2001.8483 -2001.8483 71.122279 184.81868 -29.815763 58.363924 -2001.8483 0 44800 -2001.8483 -2001.8483 2.0275745 2.0859842 1.954257 2.0424824 -2001.8483 0 44900 -2001.8483 -2001.8483 0.47535921 4.588024 -0.69999889 -2.4619475 -2001.8483 0 45000 -2001.8483 -2001.8483 0.0015437139 0.0065258627 -0.0022669435 0.00037222248 -2001.8483 0 45003 -2001.8483 -2001.8483 0.0013378815 -0.064133841 0.066800621 0.0013468652 -2001.8483 0 Loop time of 0.706241 on 1 procs for 357 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 = -2001.84779909 -2001.84829005 -2001.84829005 Force two-norm initial, final = 1.3174 8.47593e-05 Force max component initial, final = 1.12126 4.80151e-05 Final line search alpha, max atom move = 1 4.80151e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4968 | 0.4968 | 0.4968 | 0.0 | 70.34 Neigh | 0.1162 | 0.1162 | 0.1162 | 0.0 | 16.45 Comm | 0.029799 | 0.029799 | 0.029799 | 0.0 | 4.22 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.11 Other | | 0.06249 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62564 ave 62564 max 62564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62564 Ave neighs/atom = 539.345 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45003 -2001.9355 -2001.9355 -615.73942 471.65291 -692.7125 -1626.1587 -2001.9355 0 45100 -2001.936 -2001.936 4.9771042 -49.364845 32.778805 31.517352 -2001.936 0 45200 -2001.936 -2001.936 -1.2047891 -2.7077464 -0.32642583 -0.58019501 -2001.936 0 45300 -2001.936 -2001.936 -1.5505991 -1.1892336 -3.3465427 -0.11602107 -2001.936 0 45400 -2001.936 -2001.936 0.010374419 0.016364772 0.044556638 -0.029798151 -2001.936 0 45486 -2001.936 -2001.936 -0.00044345701 -0.0013957897 -0.0021758766 0.0022412953 -2001.936 0 Loop time of 0.850766 on 1 procs for 483 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.93547576 -2001.93601038 -2001.93601038 Force two-norm initial, final = 1.37652 2.80765e-06 Force max component initial, final = 1.16885 1.611e-06 Final line search alpha, max atom move = 1 1.611e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66137 | 0.66137 | 0.66137 | 0.0 | 77.74 Neigh | 0.072898 | 0.072898 | 0.072898 | 0.0 | 8.57 Comm | 0.033891 | 0.033891 | 0.033891 | 0.0 | 3.98 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.08 Other | | 0.08178 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62596 ave 62596 max 62596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62596 Ave neighs/atom = 539.621 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45486 -2002.0267 -2002.0267 -639.68879 497.94311 -727.86883 -1689.1407 -2002.0267 0 45500 -2002.0271 -2002.0271 13.941664 -84.181269 -33.194842 159.2011 -2002.0271 0 45600 -2002.0272 -2002.0272 7.9158061 9.3331576 6.2441851 8.1700755 -2002.0272 0 45700 -2002.0272 -2002.0272 0.37990495 6.0985403 -2.1200175 -2.838808 -2002.0272 0 45800 -2002.0272 -2002.0272 0.028404076 -0.066033616 0.12434746 0.026898388 -2002.0272 0 45900 -2002.0272 -2002.0272 0.014055276 0.008912693 0.003023599 0.030229536 -2002.0272 0 46000 -2002.0272 -2002.0272 0.00010570208 -0.00071591507 0.0004069631 0.0006260582 -2002.0272 0 46017 -2002.0272 -2002.0272 -0.00019301291 -0.00015418839 -7.8933453e-05 -0.0003459169 -2002.0272 0 Loop time of 0.95991 on 1 procs for 531 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 = -2002.02665076 -2002.02722891 -2002.02722891 Force two-norm initial, final = 1.43353 5.78936e-07 Force max component initial, final = 1.21408 2.48632e-07 Final line search alpha, max atom move = 1 2.48632e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74381 | 0.74381 | 0.74381 | 0.0 | 77.49 Neigh | 0.08541 | 0.08541 | 0.08541 | 0.0 | 8.90 Comm | 0.038771 | 0.038771 | 0.038771 | 0.0 | 4.04 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.09 Other | | 0.09086 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 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 : 46017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46017 -2002.1211 -2002.1211 -662.29463 524.46963 -762.79855 -1748.555 -2002.1211 0 46100 -2002.1218 -2002.1218 9.2242552 0.88336884 19.055983 7.7334141 -2002.1218 0 46200 -2002.1218 -2002.1218 -0.75464123 -0.82013983 -0.91338526 -0.53039862 -2002.1218 0 46300 -2002.1218 -2002.1218 0.19807958 0.23694041 0.6264694 -0.26917106 -2002.1218 0 46400 -2002.1218 -2002.1218 0.073710254 0.12902373 0.0032769382 0.088830092 -2002.1218 0 46500 -2002.1218 -2002.1218 -0.16625742 -0.28885379 -0.069706354 -0.14021213 -2002.1218 0 46600 -2002.1218 -2002.1218 -0.027612598 0.019207261 -0.083251646 -0.018793408 -2002.1218 0 46700 -2002.1218 -2002.1218 0.00098181399 -0.0036296695 0.0058692765 0.00070583497 -2002.1218 0 46800 -2002.1218 -2002.1218 -2.0825852e-06 3.015751e-06 -4.4333743e-06 -4.8301323e-06 -2002.1218 0 46898 -2002.1218 -2002.1218 -7.711824e-09 -2.7075244e-08 -2.4787167e-08 2.8726939e-08 -2002.1218 0 Loop time of 1.58615 on 1 procs for 881 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 = -2002.12114619 -2002.12176713 -2002.12176713 Force two-norm initial, final = 1.48814 4.45999e-11 Force max component initial, final = 1.25675 2.06472e-11 Final line search alpha, max atom move = 1 2.06472e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3049 | 1.3049 | 1.3049 | 0.0 | 82.27 Neigh | 0.072059 | 0.072059 | 0.072059 | 0.0 | 4.54 Comm | 0.053669 | 0.053669 | 0.053669 | 0.0 | 3.38 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.02 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.06 Other | | 0.1542 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 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 : 46898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46898 -2002.2188 -2002.2188 -683.43193 551.30337 -797.53403 -1804.0651 -2002.2188 0 46900 -2002.2188 -2002.2188 -326.97633 -614.37252 -346.23222 -20.324264 -2002.2188 0 47000 -2002.2194 -2002.2194 21.387716 24.16754 47.158343 -7.1627343 -2002.2194 0 47100 -2002.2194 -2002.2194 -0.35001827 8.3311882 -1.9433548 -7.4378882 -2002.2194 0 47200 -2002.2194 -2002.2194 0.44148656 1.4155894 1.1163227 -1.2074524 -2002.2194 0 47300 -2002.2194 -2002.2194 0.018826547 0.02278347 0.016040571 0.017655599 -2002.2194 0 47400 -2002.2194 -2002.2194 1.9940955e-06 7.4978799e-06 1.8703175e-06 -3.3859108e-06 -2002.2194 0 47464 -2002.2194 -2002.2194 -7.7561721e-07 -1.0063991e-06 -1.1358953e-06 -1.8455721e-07 -2002.2194 0 Loop time of 1.3847 on 1 procs for 566 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 = -2002.21876511 -2002.21942766 -2002.21942766 Force two-norm initial, final = 1.54015 1.16893e-09 Force max component initial, final = 1.2966 8.16362e-10 Final line search alpha, max atom move = 1 8.16362e-10 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94411 | 0.94411 | 0.94411 | 0.0 | 68.18 Neigh | 0.24483 | 0.24483 | 0.24483 | 0.0 | 17.68 Comm | 0.042465 | 0.042465 | 0.042465 | 0.0 | 3.07 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.016781 | 0.016781 | 0.016781 | 0.0 | 1.21 Other | | 0.1363 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 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 : 47464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47464 -2002.3193 -2002.3193 -702.96457 578.45439 -832.02696 -1855.3211 -2002.3193 0 47500 -2002.3199 -2002.3199 80.811765 -114.20111 92.291432 264.34497 -2002.3199 0 47600 -2002.32 -2002.32 -19.222764 -14.746841 -16.515344 -26.406109 -2002.32 0 47700 -2002.32 -2002.32 -1.4441102 -1.8711216 -1.0748819 -1.3863272 -2002.32 0 47800 -2002.32 -2002.32 -1.5456096 -2.3566918 -1.1675385 -1.1125986 -2002.32 0 47900 -2002.32 -2002.32 0.0085485152 0.012318296 -0.036356897 0.049684147 -2002.32 0 48000 -2002.32 -2002.32 0.00088952436 -0.00047218049 0.001398585 0.0017421685 -2002.32 0 48100 -2002.32 -2002.32 0.00036044484 0.00029911833 0.00051084317 0.00027137303 -2002.32 0 48200 -2002.32 -2002.32 1.9127292e-06 -1.7911292e-06 7.1187809e-07 6.8174386e-06 -2002.32 0 48213 -2002.32 -2002.32 1.6469181e-07 -1.5364185e-07 3.5350647e-07 2.9421079e-07 -2002.32 0 Loop time of 1.3287 on 1 procs for 749 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 = -2002.31929027 -2002.31999272 -2002.31999272 Force two-norm initial, final = 1.58933 1.13448e-09 Force max component initial, final = 1.3334 2.88009e-10 Final line search alpha, max atom move = 1 2.88009e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0528 | 1.0528 | 1.0528 | 0.0 | 79.23 Neigh | 0.10504 | 0.10504 | 0.10504 | 0.0 | 7.91 Comm | 0.047152 | 0.047152 | 0.047152 | 0.0 | 3.55 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.001425 | 0.001425 | 0.001425 | 0.0 | 0.11 Other | | 0.1221 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 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 : 48213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48213 -2002.4225 -2002.4225 -720.74633 605.92995 -866.22438 -1901.9446 -2002.4225 0 48300 -2002.4232 -2002.4232 9.1068123 8.2779686 10.333523 8.7089457 -2002.4232 0 48400 -2002.4232 -2002.4232 -1.3107599 -0.45619298 -1.7121151 -1.7639716 -2002.4232 0 48500 -2002.4232 -2002.4232 -0.11628834 -0.6136184 0.54444106 -0.27968768 -2002.4232 0 48600 -2002.4232 -2002.4232 0.014363444 0.016045794 0.011400941 0.015643597 -2002.4232 0 48700 -2002.4232 -2002.4232 0.0007332373 0.00068245713 0.00059520561 0.00092204917 -2002.4232 0 48800 -2002.4232 -2002.4232 3.0488392e-07 -1.4185204e-07 6.2656943e-07 4.2993438e-07 -2002.4232 0 48856 -2002.4232 -2002.4232 -9.9144058e-08 -5.7240579e-07 -8.2999291e-08 3.5797291e-07 -2002.4232 0 Loop time of 1.58344 on 1 procs for 643 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 = -2002.42248241 -2002.42322249 -2002.42322249 Force two-norm initial, final = 1.63545 5.08825e-10 Force max component initial, final = 1.36686 4.11347e-10 Final line search alpha, max atom move = 1 4.11347e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2908 | 1.2908 | 1.2908 | 0.0 | 81.52 Neigh | 0.12999 | 0.12999 | 0.12999 | 0.0 | 8.21 Comm | 0.056051 | 0.056051 | 0.056051 | 0.0 | 3.54 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.06 Other | | 0.1055 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48856 -2002.5281 -2002.5281 -736.62103 633.73475 -900.06645 -1943.5314 -2002.5281 0 48900 -2002.5288 -2002.5288 -38.34369 -141.57099 89.316745 -62.77682 -2002.5288 0 49000 -2002.5289 -2002.5289 7.7348998 8.2404013 -0.44151109 15.405809 -2002.5289 0 49100 -2002.5289 -2002.5289 -2.4161855 -2.0910408 -5.3851035 0.22758796 -2002.5289 0 49200 -2002.5289 -2002.5289 1.2980183 2.880035 3.1963588 -2.182339 -2002.5289 0 49300 -2002.5289 -2002.5289 -0.050268807 -0.067788772 -0.050347433 -0.032670216 -2002.5289 0 49400 -2002.5289 -2002.5289 0.0019413295 0.0050319927 0.0062882355 -0.0054962398 -2002.5289 0 49500 -2002.5289 -2002.5289 3.2092042e-05 -4.2717813e-06 3.6453361e-05 6.4094546e-05 -2002.5289 0 49600 -2002.5289 -2002.5289 2.0154247e-06 -8.5240854e-06 1.1276044e-05 3.2943152e-06 -2002.5289 0 49669 -2002.5289 -2002.5289 3.0038649e-08 -1.9780268e-08 2.2288409e-08 8.7607807e-08 -2002.5289 0 Loop time of 1.358 on 1 procs for 813 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.52807862 -2002.52885347 -2002.52885347 Force two-norm initial, final = 1.67824 8.56161e-11 Force max component initial, final = 1.3967 6.2959e-11 Final line search alpha, max atom move = 1 6.2959e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0844 | 1.0844 | 1.0844 | 0.0 | 79.86 Neigh | 0.086812 | 0.086812 | 0.086812 | 0.0 | 6.39 Comm | 0.05411 | 0.05411 | 0.05411 | 0.0 | 3.98 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.09 Other | | 0.1312 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 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 : 49669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49669 -2002.6358 -2002.6358 -750.42218 661.87057 -933.4858 -1979.6513 -2002.6358 0 49700 -2002.6365 -2002.6365 -314.14949 -388.00252 -421.1012 -133.34473 -2002.6365 0 49800 -2002.6366 -2002.6366 -11.82858 -18.104698 -2.6855995 -14.695444 -2002.6366 0 49900 -2002.6366 -2002.6366 1.6517599 -0.22750217 3.2496892 1.9330925 -2002.6366 0 50000 -2002.6366 -2002.6366 -0.91186504 -1.9829786 0.41547535 -1.1680919 -2002.6366 0 50100 -2002.6366 -2002.6366 0.0089357074 -0.019681298 0.012404634 0.034083786 -2002.6366 0 50200 -2002.6366 -2002.6366 0.00023638842 0.00019073149 0.00058905854 -7.0624759e-05 -2002.6366 0 50300 -2002.6366 -2002.6366 -3.174588e-06 -2.9248629e-06 -4.5778078e-06 -2.0210933e-06 -2002.6366 0 50307 -2002.6366 -2002.6366 6.680819e-07 4.5632585e-06 -1.6650307e-06 -8.9398213e-07 -2002.6366 0 Loop time of 1.11999 on 1 procs for 638 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 = -2002.63579058 -2002.63659674 -2002.63659674 Force two-norm initial, final = 1.71742 3.56094e-09 Force max component initial, final = 1.42261 3.27904e-09 Final line search alpha, max atom move = 1 3.27904e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88252 | 0.88252 | 0.88252 | 0.0 | 78.80 Neigh | 0.086917 | 0.086917 | 0.086917 | 0.0 | 7.76 Comm | 0.044351 | 0.044351 | 0.044351 | 0.0 | 3.96 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.09 Other | | 0.105 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 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 : 50307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50307 -2002.7453 -2002.7453 -761.97281 690.33575 -966.40701 -2009.8472 -2002.7453 0 50400 -2002.7461 -2002.7461 -97.318104 -163.26813 -114.31435 -14.37184 -2002.7461 0 50500 -2002.7461 -2002.7461 0.80852924 1.1804796 5.8097768 -4.5646687 -2002.7461 0 50600 -2002.7461 -2002.7461 -0.20584835 0.33845933 0.20858935 -1.1645937 -2002.7461 0 50700 -2002.7461 -2002.7461 -1.7744496 -1.7079237 -2.7662055 -0.84921958 -2002.7461 0 50800 -2002.7461 -2002.7461 -0.044515705 -0.097890266 0.077686312 -0.11334316 -2002.7461 0 50849 -2002.7461 -2002.7461 -0.00065522651 -0.05499695 0.083614449 -0.030583178 -2002.7461 0 Loop time of 0.940012 on 1 procs for 542 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 = -2002.74530289 -2002.74613624 -2002.74613624 Force two-norm initial, final = 1.75271 7.82417e-05 Force max component initial, final = 1.44426 6.00832e-05 Final line search alpha, max atom move = 1 6.00832e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71525 | 0.71525 | 0.71525 | 0.0 | 76.09 Neigh | 0.1023 | 0.1023 | 0.1023 | 0.0 | 10.88 Comm | 0.03745 | 0.03745 | 0.03745 | 0.0 | 3.98 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.07 Other | | 0.08411 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50849 -2002.8563 -2002.8563 -771.08598 719.06922 -998.66217 -2033.665 -2002.8563 0 50900 -2002.8571 -2002.8571 -71.190474 60.876956 -212.07383 -62.374553 -2002.8571 0 51000 -2002.8571 -2002.8571 -20.935277 -18.627923 -55.643631 11.465724 -2002.8571 0 51100 -2002.8571 -2002.8571 -1.6104285 -1.478988 -2.3129059 -1.0393915 -2002.8571 0 51200 -2002.8571 -2002.8571 -0.63070979 -0.042723315 -1.0909837 -0.75842236 -2002.8571 0 51300 -2002.8571 -2002.8571 -0.19011271 -0.17223236 -0.24529019 -0.15281558 -2002.8571 0 51400 -2002.8571 -2002.8571 -0.16234519 -0.17923257 -0.10087044 -0.20693258 -2002.8571 0 51500 -2002.8571 -2002.8571 -0.068717076 -0.032461852 0.036045653 -0.20973503 -2002.8571 0 51568 -2002.8571 -2002.8571 -0.00073918469 -0.0020963654 0.0024895918 -0.0026107805 -2002.8571 0 Loop time of 1.41591 on 1 procs for 719 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 = -2002.85627121 -2002.85712705 -2002.85712705 Force two-norm initial, final = 1.7838 1.63973e-05 Force max component initial, final = 1.46132 4.1359e-06 Final line search alpha, max atom move = 1 4.1359e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0318 | 1.0318 | 1.0318 | 0.0 | 72.87 Neigh | 0.20145 | 0.20145 | 0.20145 | 0.0 | 14.23 Comm | 0.056899 | 0.056899 | 0.056899 | 0.0 | 4.02 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.09 Other | | 0.1243 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62644 ave 62644 max 62644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62644 Ave neighs/atom = 540.034 Neighbor list builds = 134 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 : 51568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51568 -2002.9683 -2002.9683 -777.56381 748.22422 -1030.408 -2050.5076 -2002.9683 0 51600 -2002.9691 -2002.9691 -194.21991 -10.714826 -213.31142 -358.63349 -2002.9691 0 51700 -2002.9692 -2002.9692 -11.694013 -13.439296 -23.183508 1.5407659 -2002.9692 0 51800 -2002.9692 -2002.9692 6.4343687 1.1831119 13.960119 4.159875 -2002.9692 0 51900 -2002.9692 -2002.9692 -0.10615045 -0.33638215 -0.20321476 0.22114555 -2002.9692 0 52000 -2002.9692 -2002.9692 0.033923849 0.08148248 0.12895339 -0.10866432 -2002.9692 0 52100 -2002.9692 -2002.9692 0.0023949183 0.0051289742 -0.00023916439 0.002294945 -2002.9692 0 52200 -2002.9692 -2002.9692 5.4096237e-06 -9.323958e-06 9.3278922e-06 1.6224937e-05 -2002.9692 0 52300 -2002.9692 -2002.9692 -3.0993721e-07 -3.3548182e-07 -5.1066368e-07 -8.3666137e-08 -2002.9692 0 52304 -2002.9692 -2002.9692 -1.0889065e-07 9.9418412e-08 6.0792742e-07 -1.0340178e-06 -2002.9692 0 Loop time of 1.30812 on 1 procs for 736 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 = -2002.96832084 -2002.96919369 -2002.96919369 Force two-norm initial, final = 1.81042 9.38092e-10 Force max component initial, final = 1.47337 7.42988e-10 Final line search alpha, max atom move = 1 7.42988e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0132 | 1.0132 | 1.0132 | 0.0 | 77.46 Neigh | 0.10678 | 0.10678 | 0.10678 | 0.0 | 8.16 Comm | 0.050938 | 0.050938 | 0.050938 | 0.0 | 3.89 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.02 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.09 Other | | 0.1358 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62676 ave 62676 max 62676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62676 Ave neighs/atom = 540.31 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52304 -2003.0812 -2003.0812 -962.04545 680.30214 -1071.418 -2495.0204 -2003.0812 0 52400 -2003.0821 -2003.0821 57.112468 249.77088 14.161956 -92.595435 -2003.0821 0 52500 -2003.0822 -2003.0822 4.0827844 11.110589 8.2512652 -7.1135007 -2003.0822 0 52600 -2003.0822 -2003.0822 0.43517737 0.99814771 -0.30261113 0.60999554 -2003.0822 0 52700 -2003.0822 -2003.0822 -0.10111546 -0.10537415 -0.079970876 -0.11800136 -2003.0822 0 52775 -2003.0822 -2003.0822 -0.0026174823 0.054450219 -0.026793481 -0.035509185 -2003.0822 0 Loop time of 0.872 on 1 procs for 471 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.08118063 -2003.0821669 -2003.0821669 Force two-norm initial, final = 2.0798 5.49673e-05 Force max component initial, final = 1.7927 3.91205e-05 Final line search alpha, max atom move = 1 3.91205e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63992 | 0.63992 | 0.63992 | 0.0 | 73.39 Neigh | 0.11486 | 0.11486 | 0.11486 | 0.0 | 13.17 Comm | 0.037766 | 0.037766 | 0.037766 | 0.0 | 4.33 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.09 Other | | 0.07847 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62668 ave 62668 max 62668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62668 Ave neighs/atom = 540.241 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52775 -2003.1946 -2003.1946 -783.11606 808.27832 -1092.3665 -2065.26 -2003.1946 0 52800 -2003.1954 -2003.1954 -413.19002 -283.26626 -777.1039 -179.19991 -2003.1954 0 52900 -2003.1955 -2003.1955 -2.9312454 25.289447 -9.1022319 -24.980951 -2003.1955 0 53000 -2003.1955 -2003.1955 2.6035121 12.21213 -2.9830119 -1.418582 -2003.1955 0 53100 -2003.1955 -2003.1955 1.2209172 2.3739018 4.2834248 -2.9945751 -2003.1955 0 53200 -2003.1955 -2003.1955 0.0033528088 0.054674923 0.1073447 -0.1519612 -2003.1955 0 53300 -2003.1955 -2003.1955 -0.01085469 -0.016143117 -0.024892658 0.0084717068 -2003.1955 0 53400 -2003.1955 -2003.1955 -9.5290617e-06 -1.2067364e-05 -1.2113143e-05 -4.406678e-06 -2003.1955 0 53500 -2003.1955 -2003.1955 -4.6675615e-06 -5.3875631e-06 -4.7138618e-06 -3.9012595e-06 -2003.1955 0 53572 -2003.1955 -2003.1955 7.6744946e-08 9.412492e-08 9.7728422e-08 3.8381495e-08 -2003.1955 0 Loop time of 1.46578 on 1 procs for 797 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 = -2003.194596 -2003.19548566 -2003.19548566 Force two-norm initial, final = 1.85184 1.5964e-10 Force max component initial, final = 1.48385 7.02147e-11 Final line search alpha, max atom move = 1 7.02147e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1516 | 1.1516 | 1.1516 | 0.0 | 78.57 Neigh | 0.098343 | 0.098343 | 0.098343 | 0.0 | 6.71 Comm | 0.085296 | 0.085296 | 0.085296 | 0.0 | 5.82 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.08 Other | | 0.1291 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62668 ave 62668 max 62668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62668 Ave neighs/atom = 540.241 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53572 -2003.3077 -2003.3077 -780.41247 838.17481 -1121.3599 -2058.0524 -2003.3077 0 53600 -2003.3085 -2003.3085 -40.08036 -41.427475 -54.328965 -24.484641 -2003.3085 0 53700 -2003.3086 -2003.3086 2.116305 38.402747 -30.536586 -1.5172462 -2003.3086 0 53800 -2003.3086 -2003.3086 -1.1052315 -1.3027055 -0.95915994 -1.0538289 -2003.3086 0 53900 -2003.3086 -2003.3086 -0.32940713 -0.076168626 -0.39840265 -0.51365011 -2003.3086 0 54000 -2003.3086 -2003.3086 0.036225751 0.26092539 0.0070848695 -0.159333 -2003.3086 0 54100 -2003.3086 -2003.3086 0.001871283 -0.0049094085 0.0031164288 0.0074068287 -2003.3086 0 54128 -2003.3086 -2003.3086 0.0035166596 0.00508627 0.0068703677 -0.0014066587 -2003.3086 0 Loop time of 1.0026 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 = -2003.30766945 -2003.30855629 -2003.30855629 Force two-norm initial, final = 1.86307 1.14116e-05 Force max component initial, final = 1.47862 4.93596e-06 Final line search alpha, max atom move = 1 4.93596e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74256 | 0.74256 | 0.74256 | 0.0 | 74.06 Neigh | 0.12779 | 0.12779 | 0.12779 | 0.0 | 12.75 Comm | 0.040885 | 0.040885 | 0.040885 | 0.0 | 4.08 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.08 Other | | 0.0904 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62668 ave 62668 max 62668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62668 Ave neighs/atom = 540.241 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54128 -2003.42 -2003.42 -774.19281 868.33652 -1149.2301 -2041.6849 -2003.42 0 54200 -2003.4208 -2003.4208 -9.5521589 -12.07315 -12.634313 -3.9490139 -2003.4208 0 54300 -2003.4209 -2003.4209 -9.9499227 -7.2480841 -8.9242477 -13.677436 -2003.4209 0 54400 -2003.4209 -2003.4209 2.1528672 0.47631192 3.2954385 2.6868511 -2003.4209 0 54500 -2003.4209 -2003.4209 0.35556243 0.55295373 -0.005955276 0.51968885 -2003.4209 0 54600 -2003.4209 -2003.4209 0.030225671 0.070481761 -0.012773891 0.032969143 -2003.4209 0 54700 -2003.4209 -2003.4209 0.0067857601 -0.0049506105 0.011838365 0.013469526 -2003.4209 0 54781 -2003.4209 -2003.4209 -4.6234784e-05 -0.00018548585 -7.4020221e-05 0.00012080172 -2003.4209 0 Loop time of 1.23917 on 1 procs for 653 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 = -2003.41998964 -2003.42086603 -2003.42086603 Force two-norm initial, final = 1.86861 3.1391e-07 Force max component initial, final = 1.4668 1.3325e-07 Final line search alpha, max atom move = 1 1.3325e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93851 | 0.93851 | 0.93851 | 0.0 | 75.74 Neigh | 0.11554 | 0.11554 | 0.11554 | 0.0 | 9.32 Comm | 0.043852 | 0.043852 | 0.043852 | 0.0 | 3.54 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.07 Other | | 0.1402 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62732 ave 62732 max 62732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62732 Ave neighs/atom = 540.793 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54781 -2003.531 -2003.531 -764.23051 898.64513 -1175.8296 -2015.5071 -2003.531 0 54800 -2003.5318 -2003.5318 -21.652677 -10.863673 54.593307 -108.68767 -2003.5318 0 54900 -2003.5319 -2003.5319 -10.446366 -24.456373 -22.700467 15.817741 -2003.5319 0 55000 -2003.5319 -2003.5319 4.9756513 7.5571368 6.9536296 0.41618754 -2003.5319 0 55100 -2003.5319 -2003.5319 0.90165773 0.48162896 0.95638293 1.2669613 -2003.5319 0 55200 -2003.5319 -2003.5319 0.12965739 0.033573594 0.33278574 0.022612851 -2003.5319 0 55300 -2003.5319 -2003.5319 0.062576337 0.085157447 0.049845621 0.052725943 -2003.5319 0 55400 -2003.5319 -2003.5319 0.025102933 0.03572075 0.017391122 0.022196926 -2003.5319 0 55500 -2003.5319 -2003.5319 0.0037233857 0.0014606418 0.0064982998 0.0032112156 -2003.5319 0 55600 -2003.5319 -2003.5319 5.4471548e-08 -4.2122057e-08 1.3773704e-07 6.7799658e-08 -2003.5319 0 55639 -2003.5319 -2003.5319 3.7817081e-08 -1.3919815e-07 -2.5331149e-08 2.7798054e-07 -2003.5319 0 Loop time of 1.92285 on 1 procs for 858 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.53100738 -2003.53186529 -2003.53186529 Force two-norm initial, final = 1.86815 2.40376e-10 Force max component initial, final = 1.44795 1.99704e-10 Final line search alpha, max atom move = 1 1.99704e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5397 | 1.5397 | 1.5397 | 0.0 | 80.07 Neigh | 0.12773 | 0.12773 | 0.12773 | 0.0 | 6.64 Comm | 0.10322 | 0.10322 | 0.10322 | 0.0 | 5.37 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.02 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.06 Other | | 0.1507 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62732 ave 62732 max 62732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62732 Ave neighs/atom = 540.793 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 : 55639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55639 -2003.6401 -2003.6401 -750.27866 929.05743 -1200.9872 -1978.9063 -2003.6401 0 55700 -2003.6409 -2003.6409 -11.971877 -14.69699 -6.6484586 -14.570183 -2003.6409 0 55800 -2003.641 -2003.641 -3.4248381 -10.405589 1.9872302 -1.8561559 -2003.641 0 55900 -2003.641 -2003.641 0.71883162 2.9817343 0.02059399 -0.84583341 -2003.641 0 56000 -2003.641 -2003.641 0.052898965 -0.042363977 0.02042599 0.18063488 -2003.641 0 56100 -2003.641 -2003.641 -0.01960044 -0.022553609 -0.00080910831 -0.035438602 -2003.641 0 56200 -2003.641 -2003.641 0.0008799956 0.00071434126 0.0015213243 0.00040432128 -2003.641 0 56300 -2003.641 -2003.641 1.1104658e-06 4.4575428e-06 -7.8765747e-06 6.7504294e-06 -2003.641 0 56333 -2003.641 -2003.641 7.5173729e-08 7.3867907e-07 -1.1958795e-06 6.8272159e-07 -2003.641 0 Loop time of 1.17271 on 1 procs for 694 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 = -2003.64013617 -2003.64096727 -2003.64096727 Force two-norm initial, final = 1.86145 1.7099e-09 Force max component initial, final = 1.4216 8.59084e-10 Final line search alpha, max atom move = 1 8.59084e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95246 | 0.95246 | 0.95246 | 0.0 | 81.22 Neigh | 0.064391 | 0.064391 | 0.064391 | 0.0 | 5.49 Comm | 0.043781 | 0.043781 | 0.043781 | 0.0 | 3.73 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.08 Other | | 0.1109 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62732 ave 62732 max 62732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62732 Ave neighs/atom = 540.793 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 : 56333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56333 -2003.7468 -2003.7468 -732.10552 959.49618 -1224.5501 -1931.2626 -2003.7468 0 56400 -2003.7475 -2003.7475 -39.515528 -11.154092 -93.398059 -13.994431 -2003.7475 0 56500 -2003.7475 -2003.7475 -7.9633481 -6.026392 -9.1927258 -8.6709263 -2003.7475 0 56555 -2003.7475 -2003.7475 0.064409351 0.20903214 -0.014660903 -0.0011431802 -2003.7475 0 Loop time of 0.513548 on 1 procs for 222 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 = -2003.74675229 -2003.74754818 -2003.74754818 Force two-norm initial, final = 1.84832 0.00035984 Force max component initial, final = 1.38733 0.000150149 Final line search alpha, max atom move = 1 0.000150149 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33554 | 0.33554 | 0.33554 | 0.0 | 65.34 Neigh | 0.10929 | 0.10929 | 0.10929 | 0.0 | 21.28 Comm | 0.023472 | 0.023472 | 0.023472 | 0.0 | 4.57 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.08 Other | | 0.04468 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62732 ave 62732 max 62732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62732 Ave neighs/atom = 540.793 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56555 -2003.8502 -2003.8502 -709.42338 990.09691 -1246.3803 -1871.9868 -2003.8502 0 56600 -2003.8509 -2003.8509 5.2830088 160.05022 -98.782719 -45.41848 -2003.8509 0 56700 -2003.8509 -2003.8509 -2.5659657 -3.3982808 -0.73546251 -3.5641536 -2003.8509 0 56800 -2003.8509 -2003.8509 0.53703573 0.022283316 0.60527304 0.98355085 -2003.8509 0 56900 -2003.8509 -2003.8509 -0.0047142884 0.14856216 0.32568905 -0.48839408 -2003.8509 0 57000 -2003.8509 -2003.8509 -0.000490007 -0.0010834381 -0.00016130534 -0.00022527759 -2003.8509 0 57100 -2003.8509 -2003.8509 -0.00031222885 2.8080374e-05 -0.00084457949 -0.00012018742 -2003.8509 0 57200 -2003.8509 -2003.8509 -6.9369138e-08 -5.0183415e-07 7.4773015e-08 2.1895372e-07 -2003.8509 0 57254 -2003.8509 -2003.8509 3.6582154e-09 -2.8713394e-08 -3.2331826e-07 3.630063e-07 -2003.8509 0 Loop time of 1.4687 on 1 procs for 699 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 = -2003.85019664 -2003.85094794 -2003.85094794 Force two-norm initial, final = 1.8287 4.17543e-10 Force max component initial, final = 1.3447 2.6076e-10 Final line search alpha, max atom move = 1 2.6076e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1503 | 1.1503 | 1.1503 | 0.0 | 78.32 Neigh | 0.11777 | 0.11777 | 0.11777 | 0.0 | 8.02 Comm | 0.053942 | 0.053942 | 0.053942 | 0.0 | 3.67 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.08 Other | | 0.1453 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62732 ave 62732 max 62732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62732 Ave neighs/atom = 540.793 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57254 -2003.9499 -2003.9499 -727.53887 913.75576 -1289.074 -1807.2984 -2003.9499 0 57300 -2003.9505 -2003.9505 56.056993 148.43918 35.253005 -15.521202 -2003.9505 0 57400 -2003.9506 -2003.9506 3.9220438 10.314112 4.8465663 -3.3945474 -2003.9506 0 57500 -2003.9506 -2003.9506 0.039044384 6.6776375 -2.2733164 -4.2871879 -2003.9506 0 57600 -2003.9506 -2003.9506 0.29785796 -0.060976624 -0.37292852 1.327479 -2003.9506 0 57700 -2003.9506 -2003.9506 0.018710262 0.019805787 0.033146608 0.0031783902 -2003.9506 0 57800 -2003.9506 -2003.9506 0.014915564 0.012195933 0.015498824 0.017051936 -2003.9506 0 57900 -2003.9506 -2003.9506 2.949536e-05 0.00021607276 -0.00016732362 3.9736942e-05 -2003.9506 0 58000 -2003.9506 -2003.9506 7.8260258e-08 -3.424057e-07 -3.6303611e-07 9.4022259e-07 -2003.9506 0 58039 -2003.9506 -2003.9506 -4.5075731e-08 -3.6444807e-07 5.502789e-08 1.7419298e-07 -2003.9506 0 Loop time of 1.42064 on 1 procs for 785 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 = -2003.94985196 -2003.9505558 -2003.9505558 Force two-norm initial, final = 1.78522 2.97784e-10 Force max component initial, final = 1.29819 2.61767e-10 Final line search alpha, max atom move = 1 2.61767e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1417 | 1.1417 | 1.1417 | 0.0 | 80.37 Neigh | 0.085554 | 0.085554 | 0.085554 | 0.0 | 6.02 Comm | 0.052388 | 0.052388 | 0.052388 | 0.0 | 3.69 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.02 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.08 Other | | 0.1396 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62732 ave 62732 max 62732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62732 Ave neighs/atom = 540.793 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58039 -2004.045 -2004.045 -650.39794 1049.3035 -1284.2894 -1716.2079 -2004.045 0 58100 -2004.0456 -2004.0456 53.215543 143.82845 12.909045 2.9091335 -2004.0456 0 58200 -2004.0456 -2004.0456 1.5774821 -9.5264999 7.9138522 6.345094 -2004.0456 0 58300 -2004.0456 -2004.0456 0.45677415 4.2348095 0.37028324 -3.2347703 -2004.0456 0 58400 -2004.0456 -2004.0456 -0.14861675 -0.029965665 -0.52036843 0.10448385 -2004.0456 0 58500 -2004.0456 -2004.0456 -0.075753871 -0.3073574 0.0029936689 0.077102119 -2004.0456 0 58600 -2004.0456 -2004.0456 -0.14358249 0.067113528 -0.34553755 -0.15232346 -2004.0456 0 58700 -2004.0456 -2004.0456 -0.13104692 -0.088896242 -0.13885849 -0.16538602 -2004.0456 0 58800 -2004.0456 -2004.0456 7.2762011e-05 -0.00029558798 0.0010896307 -0.00057575672 -2004.0456 0 58844 -2004.0456 -2004.0456 0.00069591771 0.00060425571 0.00069466294 0.00078883449 -2004.0456 0 Loop time of 1.56954 on 1 procs for 805 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 = -2004.04497286 -2004.04561526 -2004.04561526 Force two-norm initial, final = 1.76962 8.7216e-07 Force max component initial, final = 1.23272 5.66611e-07 Final line search alpha, max atom move = 1 5.66611e-07 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2212 | 1.2212 | 1.2212 | 0.0 | 77.81 Neigh | 0.13907 | 0.13907 | 0.13907 | 0.0 | 8.86 Comm | 0.057185 | 0.057185 | 0.057185 | 0.0 | 3.64 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.02 Modify | 0.0011485 | 0.0011485 | 0.0011485 | 0.0 | 0.07 Other | | 0.1506 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62684 ave 62684 max 62684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62684 Ave neighs/atom = 540.379 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 : 58844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58844 -2004.1347 -2004.1347 -613.14976 1078.8421 -1299.7467 -1618.5447 -2004.1347 0 58900 -2004.1353 -2004.1353 1.0830304 117.28917 -100.6853 -13.354786 -2004.1353 0 59000 -2004.1353 -2004.1353 2.8643464 0.43961675 0.89832092 7.2551015 -2004.1353 0 59100 -2004.1353 -2004.1353 0.13957649 0.85838996 -0.20633873 -0.23332177 -2004.1353 0 59200 -2004.1353 -2004.1353 -0.40103626 0.28788861 -0.83907235 -0.65192504 -2004.1353 0 59300 -2004.1353 -2004.1353 -0.011205597 0.063888982 -0.013852406 -0.083653369 -2004.1353 0 59400 -2004.1353 -2004.1353 -6.8874035e-05 -0.00024513377 0.00025564255 -0.00021713088 -2004.1353 0 59500 -2004.1353 -2004.1353 -1.0045538e-06 3.7899531e-07 1.5578162e-06 -4.950473e-06 -2004.1353 0 59565 -2004.1353 -2004.1353 -3.6720624e-06 -4.2605257e-06 -3.6499087e-06 -3.1057527e-06 -2004.1353 0 Loop time of 1.61093 on 1 procs for 721 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 = -2004.13473756 -2004.13531494 -2004.13531494 Force two-norm initial, final = 1.73073 4.77047e-09 Force max component initial, final = 1.16254 3.05996e-09 Final line search alpha, max atom move = 1 3.05996e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1785 | 1.1785 | 1.1785 | 0.0 | 73.16 Neigh | 0.18763 | 0.18763 | 0.18763 | 0.0 | 11.65 Comm | 0.062647 | 0.062647 | 0.062647 | 0.0 | 3.89 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.06 Other | | 0.1809 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62684 ave 62684 max 62684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62684 Ave neighs/atom = 540.379 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59565 -2004.2184 -2004.2184 -570.67099 1107.8233 -1312.7272 -1507.109 -2004.2184 0 59600 -2004.2188 -2004.2188 -18.614317 -36.006639 -36.716642 16.88033 -2004.2188 0 59700 -2004.2189 -2004.2189 0.51496453 0.873479 5.0528268 -4.3814122 -2004.2189 0 59800 -2004.2189 -2004.2189 0.14799298 0.80031047 0.22411448 -0.580446 -2004.2189 0 59900 -2004.2189 -2004.2189 -0.75712063 -0.98474304 -0.52310005 -0.7635188 -2004.2189 0 60000 -2004.2189 -2004.2189 0.020800772 -0.18591092 0.026800614 0.22151263 -2004.2189 0 60100 -2004.2189 -2004.2189 -0.0028384458 -0.0087131463 0.0036592237 -0.0034614148 -2004.2189 0 60147 -2004.2189 -2004.2189 0.021257115 0.038135189 -0.00032863651 0.025964791 -2004.2189 0 Loop time of 1.03519 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 = -2004.21836513 -2004.21887244 -2004.21887244 Force two-norm initial, final = 1.68618 3.52088e-05 Force max component initial, final = 1.08247 2.73884e-05 Final line search alpha, max atom move = 1 2.73884e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79907 | 0.79907 | 0.79907 | 0.0 | 77.19 Neigh | 0.093863 | 0.093863 | 0.093863 | 0.0 | 9.07 Comm | 0.041874 | 0.041874 | 0.041874 | 0.0 | 4.05 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.09 Other | | 0.09928 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62684 ave 62684 max 62684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62684 Ave neighs/atom = 540.379 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 : 60147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60147 -2004.2951 -2004.2951 -522.80815 1136.1184 -1323.0506 -1381.4923 -2004.2951 0 60200 -2004.2955 -2004.2955 26.460079 -42.256646 56.577693 65.059188 -2004.2955 0 60300 -2004.2955 -2004.2955 3.7545983 -9.2535337 19.925868 0.59146099 -2004.2955 0 60400 -2004.2955 -2004.2955 -3.6736612 -0.49546693 -2.6301979 -7.8953189 -2004.2955 0 60500 -2004.2955 -2004.2955 0.033800051 -4.8902144 0.3224796 4.669135 -2004.2955 0 60600 -2004.2955 -2004.2955 -0.015576932 -0.024680693 -0.083160546 0.061110442 -2004.2955 0 60700 -2004.2955 -2004.2955 -0.00021703802 -9.1125438e-05 -0.00025145806 -0.00030853056 -2004.2955 0 60800 -2004.2955 -2004.2955 -6.1529462e-07 -2.4097066e-06 -7.1784677e-09 5.7100125e-07 -2004.2955 0 60879 -2004.2955 -2004.2955 -6.0632449e-08 -1.5121314e-08 -3.0697635e-08 -1.360784e-07 -2004.2955 0 Loop time of 1.23332 on 1 procs for 732 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.29505143 -2004.29548531 -2004.29548531 Force two-norm initial, final = 1.63678 1.73636e-10 Force max component initial, final = 0.99222 9.77354e-11 Final line search alpha, max atom move = 1 9.77354e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96753 | 0.96753 | 0.96753 | 0.0 | 78.45 Neigh | 0.098985 | 0.098985 | 0.098985 | 0.0 | 8.03 Comm | 0.048266 | 0.048266 | 0.048266 | 0.0 | 3.91 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.08 Other | | 0.1173 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62684 ave 62684 max 62684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62684 Ave neighs/atom = 540.379 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 : 60879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60879 -2004.364 -2004.364 -469.53516 1163.4258 -1330.5444 -1241.4868 -2004.364 0 60900 -2004.3643 -2004.3643 -122.65414 -95.327913 -61.352478 -211.28202 -2004.3643 0 61000 -2004.3643 -2004.3643 -59.874436 -50.413102 -79.796453 -49.413752 -2004.3643 0 61100 -2004.3643 -2004.3643 0.61833061 0.54700727 0.56780951 0.74017504 -2004.3643 0 61200 -2004.3643 -2004.3643 -0.062984958 0.12537278 -0.26024365 -0.054083997 -2004.3643 0 61300 -2004.3643 -2004.3643 0.02031198 -1.0999001e-05 0.025803143 0.035143797 -2004.3643 0 61400 -2004.3643 -2004.3643 0.0004034077 0.00055100996 0.0003431055 0.00031610764 -2004.3643 0 61500 -2004.3643 -2004.3643 5.6506176e-06 6.9328149e-06 6.8682068e-06 3.1508312e-06 -2004.3643 0 61582 -2004.3643 -2004.3643 4.6797848e-07 3.0923366e-07 8.4838817e-07 2.4631362e-07 -2004.3643 0 Loop time of 1.71241 on 1 procs for 703 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 = -2004.36397826 -2004.36433741 -2004.36433741 Force two-norm initial, final = 1.5837 1.12548e-09 Force max component initial, final = 0.955606 6.09328e-10 Final line search alpha, max atom move = 1 6.09328e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3572 | 1.3572 | 1.3572 | 0.0 | 79.26 Neigh | 0.080201 | 0.080201 | 0.080201 | 0.0 | 4.68 Comm | 0.047167 | 0.047167 | 0.047167 | 0.0 | 2.75 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.016636 | 0.016636 | 0.016636 | 0.0 | 0.97 Other | | 0.2109 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62748 ave 62748 max 62748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62748 Ave neighs/atom = 540.931 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 : 61582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61582 -2004.4243 -2004.4243 -410.74431 1189.6548 -1335.0479 -1086.8398 -2004.4243 0 61600 -2004.4246 -2004.4246 -8.8672433 70.836154 -35.543961 -61.893922 -2004.4246 0 61700 -2004.4246 -2004.4246 -1.476631 0.60498291 -6.051632 1.0167562 -2004.4246 0 61800 -2004.4246 -2004.4246 0.0029844617 -0.69411568 0.64763184 0.055437224 -2004.4246 0 61900 -2004.4246 -2004.4246 -0.021431699 -0.14224782 -0.01214421 0.090096934 -2004.4246 0 62000 -2004.4246 -2004.4246 -0.0050411496 -0.0079159783 -4.6088389e-05 -0.0071613823 -2004.4246 0 62100 -2004.4246 -2004.4246 -5.0078586e-06 6.7233069e-05 4.2036969e-05 -0.00012429361 -2004.4246 0 62200 -2004.4246 -2004.4246 2.156715e-07 -4.6724852e-07 -2.9751581e-07 1.4117788e-06 -2004.4246 0 62253 -2004.4246 -2004.4246 3.3406106e-07 3.9792067e-07 3.4624201e-07 2.5802051e-07 -2004.4246 0 Loop time of 1.21686 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.42432089 -2004.42460645 -2004.42460645 Force two-norm initial, final = 1.52862 4.58989e-10 Force max component initial, final = 0.95882 2.85765e-10 Final line search alpha, max atom move = 1 2.85765e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96036 | 0.96036 | 0.96036 | 0.0 | 78.92 Neigh | 0.083478 | 0.083478 | 0.083478 | 0.0 | 6.86 Comm | 0.048586 | 0.048586 | 0.048586 | 0.0 | 3.99 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.02 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.09 Other | | 0.1231 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62700 ave 62700 max 62700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62700 Ave neighs/atom = 540.517 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 : 62253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62253 -2004.4753 -2004.4753 -346.46717 1214.5455 -1336.4139 -917.53309 -2004.4753 0 62300 -2004.4755 -2004.4755 -1.7646813 14.688124 -102.61145 82.629287 -2004.4755 0 62400 -2004.4755 -2004.4755 -0.37328977 5.5033572 -3.1232763 -3.4999503 -2004.4755 0 62500 -2004.4755 -2004.4755 0.028681259 0.4760543 -1.6055448 1.2155342 -2004.4755 0 62600 -2004.4755 -2004.4755 0.39628474 0.029604974 2.2063462 -1.047097 -2004.4755 0 62700 -2004.4755 -2004.4755 0.002805886 0.0085886134 -0.0065268868 0.0063559315 -2004.4755 0 62800 -2004.4755 -2004.4755 0.00020037319 -0.00038255023 0.00070964931 0.00027402047 -2004.4755 0 62900 -2004.4755 -2004.4755 1.8428362e-05 4.4880769e-05 -6.8667621e-06 1.727108e-05 -2004.4755 0 63000 -2004.4755 -2004.4755 -4.1801988e-07 -5.7760257e-07 -8.8380052e-07 2.0734346e-07 -2004.4755 0 63025 -2004.4755 -2004.4755 1.2918562e-06 1.9733945e-06 1.1740521e-06 7.281221e-07 -2004.4755 0 Loop time of 1.44816 on 1 procs for 772 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 = -2004.47525675 -2004.47547271 -2004.47547271 Force two-norm initial, final = 1.47375 1.77509e-09 Force max component initial, final = 0.959784 1.41716e-09 Final line search alpha, max atom move = 1 1.41716e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2121 | 1.2121 | 1.2121 | 0.0 | 83.70 Neigh | 0.031963 | 0.031963 | 0.031963 | 0.0 | 2.21 Comm | 0.050473 | 0.050473 | 0.050473 | 0.0 | 3.49 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.02 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.08 Other | | 0.1522 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62700 ave 62700 max 62700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62700 Ave neighs/atom = 540.517 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 : 63025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63025 -2004.516 -2004.516 -276.77504 1237.8607 -1334.5149 -733.67097 -2004.516 0 63100 -2004.5161 -2004.5161 3.2261008 5.2771712 -11.529756 15.930887 -2004.5161 0 63200 -2004.5161 -2004.5161 1.4755858 -1.3409105 3.5486689 2.2189989 -2004.5161 0 63300 -2004.5161 -2004.5161 -0.37696373 -1.6991351 -0.007084608 0.57532852 -2004.5161 0 63400 -2004.5161 -2004.5161 -0.4559346 -0.25613292 -0.65394301 -0.45772787 -2004.5161 0 63500 -2004.5161 -2004.5161 -0.0012953832 0.00022542821 -0.001500893 -0.0026106847 -2004.5161 0 63600 -2004.5161 -2004.5161 -1.428579e-05 -1.2114548e-05 -1.529109e-05 -1.5451732e-05 -2004.5161 0 63700 -2004.5161 -2004.5161 5.0119969e-07 -1.2365523e-07 8.5316381e-07 7.740905e-07 -2004.5161 0 63726 -2004.5161 -2004.5161 9.9095725e-08 1.5812709e-07 3.941311e-08 9.9746972e-08 -2004.5161 0 Loop time of 1.47748 on 1 procs for 701 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.51597529 -2004.51612881 -2004.51612881 Force two-norm initial, final = 1.42201 1.53083e-10 Force max component initial, final = 0.958405 1.13555e-10 Final line search alpha, max atom move = 1 1.13555e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1464 | 1.1464 | 1.1464 | 0.0 | 77.59 Neigh | 0.11722 | 0.11722 | 0.11722 | 0.0 | 7.93 Comm | 0.062302 | 0.062302 | 0.062302 | 0.0 | 4.22 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.06 Other | | 0.1504 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62700 ave 62700 max 62700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62700 Ave neighs/atom = 540.517 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63726 -2004.5457 -2004.5457 -201.80663 1259.3506 -1329.2475 -535.52309 -2004.5457 0 63800 -2004.5458 -2004.5458 1.4254145 14.999109 4.166973 -14.889839 -2004.5458 0 63900 -2004.5458 -2004.5458 0.24670825 -0.30635357 0.39902731 0.64745101 -2004.5458 0 64000 -2004.5458 -2004.5458 -1.0702281 -0.69446139 -0.95971596 -1.5565069 -2004.5458 0 64100 -2004.5458 -2004.5458 -0.076408728 -0.38323179 0.7223963 -0.56839069 -2004.5458 0 64200 -2004.5458 -2004.5458 0.051070329 0.14004318 0.014778557 -0.0016107517 -2004.5458 0 64300 -2004.5458 -2004.5458 0.0019212599 0.0026734614 -0.00096115285 0.0040514711 -2004.5458 0 64400 -2004.5458 -2004.5458 0.0081112386 0.0028733527 0.001487485 0.019972878 -2004.5458 0 64500 -2004.5458 -2004.5458 1.882775e-06 -1.1187793e-05 8.9754123e-06 7.8607052e-06 -2004.5458 0 64600 -2004.5458 -2004.5458 2.2722446e-07 1.877078e-07 1.9556169e-07 2.9840388e-07 -2004.5458 0 64651 -2004.5458 -2004.5458 -3.236646e-07 -5.1647309e-07 2.969672e-07 -7.5148792e-07 -2004.5458 0 Loop time of 1.84913 on 1 procs for 925 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 = -2004.54568877 -2004.54579043 -2004.54579043 Force two-norm initial, final = 1.37701 7.60326e-10 Force max component initial, final = 0.954611 5.39689e-10 Final line search alpha, max atom move = 1 5.39689e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4492 | 1.4492 | 1.4492 | 0.0 | 78.37 Neigh | 0.082777 | 0.082777 | 0.082777 | 0.0 | 4.48 Comm | 0.093039 | 0.093039 | 0.093039 | 0.0 | 5.03 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.02 Modify | 0.0013235 | 0.0013235 | 0.0013235 | 0.0 | 0.07 Other | | 0.2225 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62700 ave 62700 max 62700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62700 Ave neighs/atom = 540.517 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 : 64651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64651 -2004.5636 -2004.5636 -121.7733 1278.756 -1320.537 -323.53889 -2004.5636 0 64700 -2004.5637 -2004.5637 -8.2602608 -16.604209 27.232636 -35.409209 -2004.5637 0 64751 -2004.5637 -2004.5637 1.2426004 1.0458822 1.6751492 1.0067698 -2004.5637 0 Loop time of 0.202775 on 1 procs for 100 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 = -2004.56364381 -2004.56370777 -2004.56370777 Force two-norm initial, final = 1.343 0.00182784 Force max component initial, final = 0.948347 0.00120306 Final line search alpha, max atom move = 1 0.00120306 Iterations, force evaluations = 100 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14296 | 0.14296 | 0.14296 | 0.0 | 70.50 Neigh | 0.033871 | 0.033871 | 0.033871 | 0.0 | 16.70 Comm | 0.007901 | 0.007901 | 0.007901 | 0.0 | 3.90 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.06 Other | | 0.01789 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64751 -2004.5691 -2004.5691 -35.719467 1296.8236 -1306.6318 -97.350239 -2004.5691 0 64800 -2004.5692 -2004.5692 0.083575683 -1.4606441 -0.90210757 2.6134787 -2004.5692 0 64900 -2004.5692 -2004.5692 0.75760362 1.3365184 0.36648772 0.56980473 -2004.5692 0 64950 -2004.5692 -2004.5692 -0.10484371 -0.7424616 1.1027319 -0.67480147 -2004.5692 0 Loop time of 0.48161 on 1 procs for 199 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 = -2004.56913339 -2004.5691779 -2004.5691779 Force two-norm initial, final = 1.32416 0.00124751 Force max component initial, final = 0.938355 0.000791959 Final line search alpha, max atom move = 1 0.000791959 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36849 | 0.36849 | 0.36849 | 0.0 | 76.51 Neigh | 0.025824 | 0.025824 | 0.025824 | 0.0 | 5.36 Comm | 0.027822 | 0.027822 | 0.027822 | 0.0 | 5.78 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.08 Other | | 0.05899 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 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 : 64950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64950 -2004.5627 -2004.5627 44.044052 -1296.2674 1311.7921 116.60746 -2004.5627 0 65000 -2004.5628 -2004.5628 -1.727689 -3.4328321 2.4005872 -4.1508222 -2004.5628 0 65100 -2004.5628 -2004.5628 0.067501393 0.035735693 -0.1024151 0.26918359 -2004.5628 0 65200 -2004.5628 -2004.5628 0.070293922 0.10380758 0.044030993 0.063043191 -2004.5628 0 65300 -2004.5628 -2004.5628 0.0010804492 0.0013826287 0.00055698575 0.0013017332 -2004.5628 0 65400 -2004.5628 -2004.5628 -4.1188758e-09 4.1420688e-07 -3.2030873e-07 -1.0625478e-07 -2004.5628 0 65455 -2004.5628 -2004.5628 1.6778125e-08 -5.995217e-08 -1.108992e-07 2.2118574e-07 -2004.5628 0 Loop time of 1.07605 on 1 procs for 505 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.56270891 -2004.56275418 -2004.56275418 Force two-norm initial, final = 1.3274 1.95235e-10 Force max component initial, final = 0.94206 1.58844e-10 Final line search alpha, max atom move = 1 1.58844e-10 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88934 | 0.88934 | 0.88934 | 0.0 | 82.65 Neigh | 0.031502 | 0.031502 | 0.031502 | 0.0 | 2.93 Comm | 0.04522 | 0.04522 | 0.04522 | 0.0 | 4.20 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.07 Other | | 0.1091 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 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 : 65455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65455 -2004.5439 -2004.5439 128.85627 -1280.406 1324.9391 342.0357 -2004.5439 0 65500 -2004.5439 -2004.5439 -4.0824893 -7.2202311 -0.92740442 -4.0998325 -2004.5439 0 65600 -2004.5439 -2004.5439 -0.71318849 2.3126413 -1.3554253 -3.0967815 -2004.5439 0 65700 -2004.5439 -2004.5439 0.026899774 -0.001918501 0.086548251 -0.003930429 -2004.5439 0 65743 -2004.5439 -2004.5439 0.007672432 0.005817508 0.01655074 0.00064904835 -2004.5439 0 Loop time of 0.726981 on 1 procs for 288 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 = -2004.54387713 -2004.54394363 -2004.54394363 Force two-norm initial, final = 1.3487 1.29368e-05 Force max component initial, final = 0.951503 1.18854e-05 Final line search alpha, max atom move = 1 1.18854e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57183 | 0.57183 | 0.57183 | 0.0 | 78.66 Neigh | 0.050011 | 0.050011 | 0.050011 | 0.0 | 6.88 Comm | 0.021793 | 0.021793 | 0.021793 | 0.0 | 3.00 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.07 Other | | 0.08274 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 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 : 65743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65743 -2004.5133 -2004.5133 208.99687 -1262.7603 1335.6318 554.11912 -2004.5133 0 65800 -2004.5135 -2004.5135 -32.39435 29.758877 -51.900141 -75.041786 -2004.5135 0 65900 -2004.5135 -2004.5135 1.0864451 1.8861161 1.3249218 0.048297361 -2004.5135 0 66000 -2004.5135 -2004.5135 -0.081883178 -0.10794451 -0.12126693 -0.01643809 -2004.5135 0 66100 -2004.5135 -2004.5135 9.2696808e-05 -0.0017006763 0.0019505502 2.8216539e-05 -2004.5135 0 66200 -2004.5135 -2004.5135 -7.4292121e-06 -6.9652918e-06 -7.1816002e-06 -8.1407442e-06 -2004.5135 0 66272 -2004.5135 -2004.5135 -3.0737249e-08 -8.6613996e-09 -5.2366975e-08 -3.1183374e-08 -2004.5135 0 Loop time of 1.20954 on 1 procs for 529 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 = -2004.5133476 -2004.51345315 -2004.51345315 Force two-norm initial, final = 1.38606 9.27057e-11 Force max component initial, final = 0.959188 3.76062e-11 Final line search alpha, max atom move = 1 3.76062e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98303 | 0.98303 | 0.98303 | 0.0 | 81.27 Neigh | 0.070843 | 0.070843 | 0.070843 | 0.0 | 5.86 Comm | 0.037407 | 0.037407 | 0.037407 | 0.0 | 3.09 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.06 Other | | 0.1173 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 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 : 66272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66272 -2004.4719 -2004.4719 284.21877 -1242.8515 1342.7243 752.78344 -2004.4719 0 66300 -2004.472 -2004.472 -12.994455 -9.0959076 -10.476265 -19.411192 -2004.472 0 66400 -2004.472 -2004.472 0.2102415 0.70801664 -1.0519905 0.9746984 -2004.472 0 66500 -2004.472 -2004.472 0.014445609 0.010676708 0.015209528 0.017450592 -2004.472 0 66600 -2004.472 -2004.472 0.00077372984 -0.00020992698 0.00028724143 0.0022438751 -2004.472 0 66700 -2004.472 -2004.472 -1.2030177e-06 5.4496097e-06 7.6195706e-06 -1.6678233e-05 -2004.472 0 66770 -2004.472 -2004.472 1.0806931e-07 -1.1792413e-07 -2.410784e-07 6.8321044e-07 -2004.472 0 Loop time of 0.8463 on 1 procs for 498 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 = -2004.47187658 -2004.47203523 -2004.47203523 Force two-norm initial, final = 1.43401 5.46188e-10 Force max component initial, final = 0.96429 4.90652e-10 Final line search alpha, max atom move = 1 4.90652e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68313 | 0.68313 | 0.68313 | 0.0 | 80.72 Neigh | 0.048303 | 0.048303 | 0.048303 | 0.0 | 5.71 Comm | 0.032987 | 0.032987 | 0.032987 | 0.0 | 3.90 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.08 Other | | 0.08101 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 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 : 66770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66770 -2004.4203 -2004.4203 354.29382 -1220.9171 1346.3198 937.47868 -2004.4203 0 66800 -2004.4205 -2004.4205 -54.267423 -134.70635 -43.431055 15.335132 -2004.4205 0 66900 -2004.4205 -2004.4205 -18.184156 -30.876392 -24.202113 0.52603671 -2004.4205 0 67000 -2004.4205 -2004.4205 -0.033011615 -0.56966769 1.0260894 -0.55545658 -2004.4205 0 67100 -2004.4205 -2004.4205 -0.00036354915 -0.00077641234 -0.00054913791 0.00023490279 -2004.4205 0 67200 -2004.4205 -2004.4205 4.1389877e-08 9.4737782e-08 5.2721566e-08 -2.3289718e-08 -2004.4205 0 67213 -2004.4205 -2004.4205 -9.4339566e-09 -5.4703198e-09 2.5370878e-08 -4.8202428e-08 -2004.4205 0 Loop time of 0.819249 on 1 procs for 443 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 = -2004.42025384 -2004.42047602 -2004.42047602 Force two-norm initial, final = 1.48837 1.10559e-10 Force max component initial, final = 0.966884 3.46173e-11 Final line search alpha, max atom move = 1 3.46173e-11 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61338 | 0.61338 | 0.61338 | 0.0 | 74.87 Neigh | 0.093801 | 0.093801 | 0.093801 | 0.0 | 11.45 Comm | 0.033802 | 0.033802 | 0.033802 | 0.0 | 4.13 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.14 Other | | 0.07695 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 540.776 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 : 67213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67213 -2004.3593 -2004.3593 419.03774 -1197.2132 1346.4888 1107.8376 -2004.3593 0 67300 -2004.3596 -2004.3596 -62.341318 -110.13437 -92.024031 15.134449 -2004.3596 0 67400 -2004.3596 -2004.3596 0.12684444 0.63804266 0.094451426 -0.35196076 -2004.3596 0 67500 -2004.3596 -2004.3596 0.0026976234 0.0020118197 0.0035354894 0.0025455611 -2004.3596 0 67600 -2004.3596 -2004.3596 -0.00011767365 -0.0002484396 8.004213e-06 -0.00011258556 -2004.3596 0 67646 -2004.3596 -2004.3596 7.3847081e-07 1.2813568e-06 -1.0734271e-06 2.0074828e-06 -2004.3596 0 Loop time of 0.778269 on 1 procs for 433 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 = -2004.35929111 -2004.35958383 -2004.35958383 Force two-norm initial, final = 1.54554 1.94447e-09 Force max component initial, final = 0.96702 1.44172e-09 Final line search alpha, max atom move = 1 1.44172e-09 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59487 | 0.59487 | 0.59487 | 0.0 | 76.43 Neigh | 0.079014 | 0.079014 | 0.079014 | 0.0 | 10.15 Comm | 0.031555 | 0.031555 | 0.031555 | 0.0 | 4.05 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.09 Other | | 0.072 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62666 ave 62666 max 62666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62666 Ave neighs/atom = 540.224 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67646 -2004.2898 -2004.2898 478.3442 -1171.9809 1343.3469 1263.6666 -2004.2898 0 67700 -2004.2902 -2004.2902 8.1753474 9.8229617 -3.032228 17.735308 -2004.2902 0 67800 -2004.2902 -2004.2902 3.4623294 -1.0491071 29.176091 -17.739996 -2004.2902 0 67900 -2004.2902 -2004.2902 0.26299224 0.16673641 0.23737364 0.38486665 -2004.2902 0 68000 -2004.2902 -2004.2902 -0.0098320592 -0.015787296 -0.0088743772 -0.0048345045 -2004.2902 0 68100 -2004.2902 -2004.2902 -0.00017396291 0.00013180864 -0.00091303641 0.00025933903 -2004.2902 0 68200 -2004.2902 -2004.2902 2.0479787e-07 -1.1184091e-06 5.7467596e-06 -4.0139569e-06 -2004.2902 0 68209 -2004.2902 -2004.2902 -3.0963852e-08 8.0539189e-08 -4.758407e-08 -1.2584667e-07 -2004.2902 0 Loop time of 1.02608 on 1 procs for 563 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 = -2004.28981143 -2004.29017855 -2004.29017855 Force two-norm initial, final = 1.60267 3.28149e-10 Force max component initial, final = 0.964782 9.03815e-11 Final line search alpha, max atom move = 1 9.03815e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80566 | 0.80566 | 0.80566 | 0.0 | 78.52 Neigh | 0.079745 | 0.079745 | 0.079745 | 0.0 | 7.77 Comm | 0.040188 | 0.040188 | 0.040188 | 0.0 | 3.92 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.09 Other | | 0.09935 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 68209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68209 -2004.2126 -2004.2126 532.17151 -1145.4488 1337.0332 1404.9301 -2004.2126 0 68300 -2004.2131 -2004.2131 -42.095746 -46.380654 -65.181301 -14.725283 -2004.2131 0 68400 -2004.2131 -2004.2131 -2.068398 -1.4425403 -1.6852194 -3.0774342 -2004.2131 0 68500 -2004.2131 -2004.2131 -5.5013169e-05 0.00012057367 0.00071706542 -0.0010026786 -2004.2131 0 68600 -2004.2131 -2004.2131 9.7729895e-07 4.6276824e-06 2.7477483e-06 -4.4435339e-06 -2004.2131 0 68696 -2004.2131 -2004.2131 8.4407739e-09 -6.9534887e-09 -5.6182596e-09 3.789407e-08 -2004.2131 0 Loop time of 0.856607 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 = -2004.21263933 -2004.21308188 -2004.21308188 Force two-norm initial, final = 1.65753 5.8761e-11 Force max component initial, final = 1.00903 2.72156e-11 Final line search alpha, max atom move = 1 2.72156e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66233 | 0.66233 | 0.66233 | 0.0 | 77.32 Neigh | 0.08105 | 0.08105 | 0.08105 | 0.0 | 9.46 Comm | 0.034144 | 0.034144 | 0.034144 | 0.0 | 3.99 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.08 Other | | 0.07828 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 68696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68696 -2004.1286 -2004.1286 580.53619 -1117.8309 1327.7059 1531.7336 -2004.1286 0 68700 -2004.1287 -2004.1287 -1218.7216 -2302.2712 -1043.3927 -310.50093 -2004.1287 0 68800 -2004.1291 -2004.1291 -7.9468771 -31.798154 17.372606 -9.4150834 -2004.1291 0 68900 -2004.1291 -2004.1291 -0.0038928159 -0.027875 0.042294685 -0.026098132 -2004.1291 0 68985 -2004.1291 -2004.1291 8.2426042e-05 -0.00023243391 0.00021254631 0.00026716573 -2004.1291 0 Loop time of 0.525688 on 1 procs for 289 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 = -2004.12859224 -2004.12910878 -2004.12910878 Force two-norm initial, final = 1.70848 5.32602e-07 Force max component initial, final = 1.10013 1.91883e-07 Final line search alpha, max atom move = 1 1.91883e-07 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37634 | 0.37634 | 0.37634 | 0.0 | 71.59 Neigh | 0.082087 | 0.082087 | 0.082087 | 0.0 | 15.62 Comm | 0.02186 | 0.02186 | 0.02186 | 0.0 | 4.16 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.09 Other | | 0.04485 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 68985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68985 -2004.0385 -2004.0385 623.50592 -1089.325 1315.5372 1644.3055 -2004.0385 0 69000 -2004.039 -2004.039 -124.27291 -413.50561 -81.369734 122.0566 -2004.039 0 69100 -2004.0391 -2004.0391 -7.1117129 12.971838 -30.968986 -3.3379906 -2004.0391 0 69200 -2004.0391 -2004.0391 -0.77425133 -1.731634 -1.1714837 0.58036377 -2004.0391 0 69300 -2004.0391 -2004.0391 0.39211865 0.75239341 0.39676896 0.027193576 -2004.0391 0 69400 -2004.0391 -2004.0391 -0.004655465 -0.028325673 0.046721958 -0.03236268 -2004.0391 0 69500 -2004.0391 -2004.0391 -0.00011027645 -0.00015490851 -6.250661e-05 -0.00011341424 -2004.0391 0 69600 -2004.0391 -2004.0391 -2.0637614e-09 7.293081e-07 -2.305889e-07 -5.0491049e-07 -2004.0391 0 69614 -2004.0391 -2004.0391 -1.1447429e-07 -3.4341225e-07 -9.4605505e-08 9.4594885e-08 -2004.0391 0 Loop time of 1.16335 on 1 procs for 629 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 = -2004.03847298 -2004.03906002 -2004.03906002 Force two-norm initial, final = 1.75433 3.05351e-10 Force max component initial, final = 1.18101 2.4667e-10 Final line search alpha, max atom move = 1 2.4667e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93394 | 0.93394 | 0.93394 | 0.0 | 80.28 Neigh | 0.089936 | 0.089936 | 0.089936 | 0.0 | 7.73 Comm | 0.039383 | 0.039383 | 0.039383 | 0.0 | 3.39 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.07 Other | | 0.09907 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 69614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69614 -2003.9431 -2003.9431 661.19183 -1060.1108 1300.7085 1742.9778 -2003.9431 0 69700 -2003.9437 -2003.9437 14.464781 -11.123479 41.127289 13.390534 -2003.9437 0 69800 -2003.9437 -2003.9437 -1.4554394 -1.1873299 -1.44199 -1.7369983 -2003.9437 0 69900 -2003.9437 -2003.9437 0.18651924 0.14686893 0.1799027 0.2327861 -2003.9437 0 70000 -2003.9437 -2003.9437 -1.2944168e-05 -7.5908481e-05 -0.00013959094 0.00017666692 -2003.9437 0 70100 -2003.9437 -2003.9437 -3.902077e-08 -5.8782043e-08 -2.1682067e-07 1.585404e-07 -2003.9437 0 70111 -2003.9437 -2003.9437 -4.4787453e-08 7.8992906e-08 -1.8770357e-07 -2.5651695e-08 -2003.9437 0 Loop time of 0.851648 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 = -2003.94306349 -2003.94371584 -2003.94371584 Force two-norm initial, final = 1.79429 1.96428e-10 Force max component initial, final = 1.25192 1.3482e-10 Final line search alpha, max atom move = 1 1.3482e-10 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66084 | 0.66084 | 0.66084 | 0.0 | 77.60 Neigh | 0.081607 | 0.081607 | 0.081607 | 0.0 | 9.58 Comm | 0.031272 | 0.031272 | 0.031272 | 0.0 | 3.67 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.06 Other | | 0.07728 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 70111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70111 -2003.8432 -2003.8432 738.70197 -924.83823 1305.9979 1834.9463 -2003.8432 0 70200 -2003.8439 -2003.8439 -13.892814 -40.839197 -20.263555 19.424311 -2003.8439 0 70300 -2003.8439 -2003.8439 4.2172181 2.6514382 -0.79144792 10.791664 -2003.8439 0 70400 -2003.8439 -2003.8439 0.028437075 0.030652543 0.019008698 0.035649985 -2003.8439 0 70500 -2003.8439 -2003.8439 1.449899e-06 1.8382955e-06 1.5026818e-06 1.0087198e-06 -2003.8439 0 70600 -2003.8439 -2003.8439 -6.7284086e-08 -1.6715072e-08 -4.9326965e-08 -1.3581022e-07 -2003.8439 0 70602 -2003.8439 -2003.8439 -3.0315023e-08 3.5493746e-07 -5.0359454e-07 5.7712008e-08 -2003.8439 0 Loop time of 0.866539 on 1 procs for 491 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 = -2003.84318136 -2003.84389534 -2003.84389534 Force two-norm initial, final = 1.81085 4.48556e-10 Force max component initial, final = 1.31801 3.61726e-10 Final line search alpha, max atom move = 1 3.61726e-10 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66145 | 0.66145 | 0.66145 | 0.0 | 76.33 Neigh | 0.09396 | 0.09396 | 0.09396 | 0.0 | 10.84 Comm | 0.032585 | 0.032585 | 0.032585 | 0.0 | 3.76 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.06 Other | | 0.07789 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 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 : 70602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70602 -2003.7396 -2003.7396 720.94177 -1000.9267 1263.5091 1900.2429 -2003.7396 0 70700 -2003.7403 -2003.7403 -4.9811995 9.16272 -18.063636 -6.0426826 -2003.7403 0 70800 -2003.7403 -2003.7403 2.6935271 6.0089852 4.4275544 -2.3559582 -2003.7403 0 70900 -2003.7403 -2003.7403 0.30728344 -0.028923484 0.51491297 0.43586084 -2003.7403 0 71000 -2003.7403 -2003.7403 -6.7355845e-05 0.0095613726 -0.0079512649 -0.0018121752 -2003.7403 0 71100 -2003.7403 -2003.7403 5.4853353e-05 0.00011595396 0.00017313632 -0.00012453023 -2003.7403 0 71118 -2003.7403 -2003.7403 1.0066866e-05 2.2705933e-05 -7.969352e-06 1.5464017e-05 -2003.7403 0 Loop time of 0.954574 on 1 procs for 516 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 = -2003.73956933 -2003.74033194 -2003.74033194 Force two-norm initial, final = 1.85473 3.4738e-08 Force max component initial, final = 1.36496 1.6311e-08 Final line search alpha, max atom move = 1 1.6311e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73408 | 0.73408 | 0.73408 | 0.0 | 76.90 Neigh | 0.088786 | 0.088786 | 0.088786 | 0.0 | 9.30 Comm | 0.037572 | 0.037572 | 0.037572 | 0.0 | 3.94 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.08 Other | | 0.09323 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 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 : 71118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71118 -2003.6329 -2003.6329 788.64085 -898.78375 1244.3397 2020.3666 -2003.6329 0 71200 -2003.6337 -2003.6337 -15.325477 -62.831572 68.793394 -51.938253 -2003.6337 0 71300 -2003.6338 -2003.6338 -0.5559279 7.1359666 -5.1115762 -3.6921741 -2003.6338 0 71400 -2003.6338 -2003.6338 0.039030675 0.066959857 -0.034210867 0.084343034 -2003.6338 0 71500 -2003.6338 -2003.6338 -0.00013071163 -0.00042128663 0.0032006856 -0.0031715339 -2003.6338 0 71600 -2003.6338 -2003.6338 -8.488436e-05 -0.00011959433 -0.00011223513 -2.2823611e-05 -2003.6338 0 71700 -2003.6338 -2003.6338 -1.9368657e-08 1.414932e-08 1.1965869e-07 -1.9191399e-07 -2003.6338 0 71800 -2003.6338 -2003.6338 1.1569977e-07 2.6853314e-07 2.5600676e-08 5.296549e-08 -2003.6338 0 71870 -2003.6338 -2003.6338 1.433908e-09 1.8504216e-09 3.798091e-09 -1.3467885e-09 -2003.6338 0 Loop time of 1.35657 on 1 procs for 752 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 = -2003.63293323 -2003.63375444 -2003.63375444 Force two-norm initial, final = 1.89089 2.22771e-11 Force max component initial, final = 1.45129 7.09144e-12 Final line search alpha, max atom move = 1 7.09144e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0597 | 1.0597 | 1.0597 | 0.0 | 78.11 Neigh | 0.10684 | 0.10684 | 0.10684 | 0.0 | 7.88 Comm | 0.055849 | 0.055849 | 0.055849 | 0.0 | 4.12 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0013099 | 0.0013099 | 0.0013099 | 0.0 | 0.10 Other | | 0.1327 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 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 : 71870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71870 -2003.5239 -2003.5239 761.66757 -940.08915 1218.0335 2007.0584 -2003.5239 0 71900 -2003.5247 -2003.5247 -149.67589 -416.16833 147.11089 -179.97024 -2003.5247 0 72000 -2003.5247 -2003.5247 5.5785355 28.520495 -23.873176 12.088288 -2003.5247 0 72100 -2003.5247 -2003.5247 0.49335901 0.52923893 0.53812976 0.41270834 -2003.5247 0 72200 -2003.5247 -2003.5247 -0.0099844211 -0.012950912 -0.011828552 -0.0051737994 -2003.5247 0 72300 -2003.5247 -2003.5247 -4.529934e-06 9.6992055e-08 -5.7890971e-06 -7.8976968e-06 -2003.5247 0 72332 -2003.5247 -2003.5247 -1.5163836e-08 4.1956196e-08 -8.1080611e-09 -7.9339641e-08 -2003.5247 0 Loop time of 1.50716 on 1 procs for 462 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 = -2003.52388367 -2003.52472439 -2003.52472439 Force two-norm initial, final = 1.88757 5.63056e-10 Force max component initial, final = 1.44178 1.44443e-10 Final line search alpha, max atom move = 1 1.44443e-10 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1064 | 1.1064 | 1.1064 | 0.0 | 73.41 Neigh | 0.20677 | 0.20677 | 0.20677 | 0.0 | 13.72 Comm | 0.058165 | 0.058165 | 0.058165 | 0.0 | 3.86 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.04 Other | | 0.135 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 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 : 72332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72332 -2003.413 -2003.413 775.6544 -909.43808 1192.7289 2043.6724 -2003.413 0 72400 -2003.4138 -2003.4138 -8.9201432 15.586391 -23.108177 -19.238643 -2003.4138 0 72500 -2003.4138 -2003.4138 4.1379111 -2.0470827 -0.12359455 14.584411 -2003.4138 0 72600 -2003.4138 -2003.4138 -0.02689275 -0.021467551 -0.051213706 -0.0079969942 -2003.4138 0 72700 -2003.4138 -2003.4138 -0.00053913026 0.00052784492 -0.0016719929 -0.0004732428 -2003.4138 0 72800 -2003.4138 -2003.4138 8.7931487e-07 1.5682844e-06 -7.6600205e-08 1.1462604e-06 -2003.4138 0 72834 -2003.4138 -2003.4138 -1.3612075e-07 -2.0798432e-07 -1.5471759e-07 -4.5660331e-08 -2003.4138 0 Loop time of 1.52489 on 1 procs for 502 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.41297945 -2003.41384666 -2003.41384666 Force two-norm initial, final = 1.8942 2.14541e-10 Force max component initial, final = 1.46814 1.49422e-10 Final line search alpha, max atom move = 1 1.49422e-10 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1376 | 1.1376 | 1.1376 | 0.0 | 74.60 Neigh | 0.13403 | 0.13403 | 0.13403 | 0.0 | 8.79 Comm | 0.036861 | 0.036861 | 0.036861 | 0.0 | 2.42 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.05 Other | | 0.2155 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 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 : 72834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72834 -2003.3009 -2003.3009 830.56607 -833.7731 1228.709 2096.7623 -2003.3009 0 72900 -2003.3017 -2003.3017 79.526519 170.31817 146.09825 -77.836867 -2003.3017 0 73000 -2003.3018 -2003.3018 4.2653007 7.1042163 2.3532106 3.3384751 -2003.3018 0 73100 -2003.3018 -2003.3018 0.11680241 0.4315334 0.63644295 -0.71756912 -2003.3018 0 73200 -2003.3018 -2003.3018 -0.033684747 -0.043010168 -0.07465168 0.016607607 -2003.3018 0 73300 -2003.3018 -2003.3018 8.7915368e-06 -9.782523e-05 -2.0646329e-06 0.00012626447 -2003.3018 0 73400 -2003.3018 -2003.3018 1.3264611e-06 1.268061e-06 1.4849749e-06 1.2263474e-06 -2003.3018 0 73493 -2003.3018 -2003.3018 6.3662087e-08 3.3432386e-07 5.7315248e-07 -7.1649009e-07 -2003.3018 0 Loop time of 1.7701 on 1 procs for 659 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 = -2003.30086464 -2003.30176174 -2003.30176174 Force two-norm initial, final = 1.92008 7.14383e-10 Force max component initial, final = 1.50633 5.14727e-10 Final line search alpha, max atom move = 1 5.14727e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3158 | 1.3158 | 1.3158 | 0.0 | 74.33 Neigh | 0.24939 | 0.24939 | 0.24939 | 0.0 | 14.09 Comm | 0.0653 | 0.0653 | 0.0653 | 0.0 | 3.69 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.02 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.06 Other | | 0.1383 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 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 : 73493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73493 -2003.1881 -2003.1881 791.3233 -848.26081 1137.0334 2085.1974 -2003.1881 0 73500 -2003.1887 -2003.1887 -227.26022 -283.41192 -287.10535 -111.26338 -2003.1887 0 73600 -2003.189 -2003.189 10.128693 16.600287 10.792847 2.9929435 -2003.189 0 73700 -2003.189 -2003.189 0.010419623 0.19600452 0.65738445 -0.8221301 -2003.189 0 73800 -2003.189 -2003.189 -0.0015349444 -0.00073447902 -0.0015321401 -0.0023382142 -2003.189 0 73900 -2003.189 -2003.189 2.162851e-06 -2.594952e-05 -2.062297e-05 5.3061043e-05 -2003.189 0 74000 -2003.189 -2003.189 5.3735155e-08 7.8099722e-08 3.2317326e-08 5.0788416e-08 -2003.189 0 74076 -2003.189 -2003.189 2.2828968e-07 3.6416592e-07 1.8355174e-07 1.3715138e-07 -2003.189 0 Loop time of 1.4783 on 1 procs for 583 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 = -2003.18810701 -2003.18901192 -2003.18901192 Force two-norm initial, final = 1.88795 3.11965e-10 Force max component initial, final = 1.49807 2.61646e-10 Final line search alpha, max atom move = 1 2.61646e-10 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0765 | 1.0765 | 1.0765 | 0.0 | 72.82 Neigh | 0.21372 | 0.21372 | 0.21372 | 0.0 | 14.46 Comm | 0.0556 | 0.0556 | 0.0556 | 0.0 | 3.76 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.05 Other | | 0.1315 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 Neighbor list builds = 105 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74076 -2003.0752 -2003.0752 793.47872 -817.74437 1107.109 2091.0716 -2003.0752 0 74100 -2003.076 -2003.076 -48.889586 -65.347171 -49.927962 -31.393626 -2003.076 0 74200 -2003.0761 -2003.0761 -8.074722 -16.155228 -6.0017176 -2.0672201 -2003.0761 0 74300 -2003.0761 -2003.0761 0.70380127 0.74116708 1.0974015 0.27283522 -2003.0761 0 74400 -2003.0761 -2003.0761 0.094868278 -0.030421845 0.060008784 0.2550179 -2003.0761 0 74482 -2003.0761 -2003.0761 -2.3057843e-06 0.00019127801 0.001308366 -0.0015065614 -2003.0761 0 Loop time of 0.810717 on 1 procs for 406 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 = -2003.07524106 -2003.07613805 -2003.07613805 Force two-norm initial, final = 1.87546 5.26088e-06 Force max component initial, final = 1.50235 1.26779e-06 Final line search alpha, max atom move = 1 1.26779e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63259 | 0.63259 | 0.63259 | 0.0 | 78.03 Neigh | 0.084161 | 0.084161 | 0.084161 | 0.0 | 10.38 Comm | 0.028228 | 0.028228 | 0.028228 | 0.0 | 3.48 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.06 Other | | 0.06512 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 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 : 74482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74482 -2002.9626 -2002.9626 837.70319 -763.12041 1079.0577 2197.1723 -2002.9626 0 74500 -2002.9634 -2002.9634 -383.46755 -243.06266 -440.38596 -466.95403 -2002.9634 0 74600 -2002.9636 -2002.9636 -76.617896 -55.586513 -105.87451 -68.392668 -2002.9636 0 74700 -2002.9636 -2002.9636 0.15716343 0.38423008 0.016498385 0.070761821 -2002.9636 0 74800 -2002.9636 -2002.9636 0.04356776 0.17986686 -0.052576545 0.0034129611 -2002.9636 0 74900 -2002.9636 -2002.9636 0.0018343317 0.0068971577 -0.00026953766 -0.0011246248 -2002.9636 0 75000 -2002.9636 -2002.9636 -1.6013173e-06 -2.1847547e-06 -1.3866795e-06 -1.2325176e-06 -2002.9636 0 75094 -2002.9636 -2002.9636 -1.0039369e-07 -3.4279476e-08 -1.0571634e-07 -1.6118525e-07 -2002.9636 0 Loop time of 1.20963 on 1 procs for 612 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 = -2002.96264498 -2002.96356092 -2002.96356092 Force two-norm initial, final = 1.91799 1.54001e-10 Force max component initial, final = 1.57864 1.15808e-10 Final line search alpha, max atom move = 1 1.15808e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93626 | 0.93626 | 0.93626 | 0.0 | 77.40 Neigh | 0.11951 | 0.11951 | 0.11951 | 0.0 | 9.88 Comm | 0.042017 | 0.042017 | 0.042017 | 0.0 | 3.47 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.08 Other | | 0.1107 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 539.741 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 : 75094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75094 -2002.8509 -2002.8509 788.27281 -757.40455 1044.7533 2077.4697 -2002.8509 0 75100 -2002.8515 -2002.8515 159.42964 -323.33611 989.41677 -187.79173 -2002.8515 0 75200 -2002.8517 -2002.8517 -1.0269668 -13.862713 -9.488567 20.27038 -2002.8517 0 75300 -2002.8517 -2002.8517 -0.018642998 -0.012548272 -0.016220206 -0.027160516 -2002.8517 0 75400 -2002.8517 -2002.8517 -0.00099241432 -0.0011132211 -0.00054077387 -0.001323248 -2002.8517 0 75500 -2002.8517 -2002.8517 -1.3231124e-05 -1.5052114e-05 -1.3571961e-05 -1.1069298e-05 -2002.8517 0 75600 -2002.8517 -2002.8517 6.1434835e-08 -4.8750342e-08 4.5278012e-07 -2.1972527e-07 -2002.8517 0 75603 -2002.8517 -2002.8517 1.2450874e-08 1.7935351e-07 1.5159098e-07 -2.9359187e-07 -2002.8517 0 Loop time of 0.874421 on 1 procs for 509 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.85086358 -2002.85174349 -2002.85174349 Force two-norm initial, final = 1.83449 2.81766e-10 Force max component initial, final = 1.49269 2.10948e-10 Final line search alpha, max atom move = 1 2.10948e-10 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68219 | 0.68219 | 0.68219 | 0.0 | 78.02 Neigh | 0.076648 | 0.076648 | 0.076648 | 0.0 | 8.77 Comm | 0.03359 | 0.03359 | 0.03359 | 0.0 | 3.84 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.08 Other | | 0.08112 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 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 : 75603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75603 -2002.7402 -2002.7402 781.36884 -727.73617 1012.389 2059.4537 -2002.7402 0 75700 -2002.741 -2002.741 -26.2242 -40.325712 -37.468755 -0.87813253 -2002.741 0 75793 -2002.741 -2002.741 -0.30489396 -0.035537912 -0.38485788 -0.49428608 -2002.741 0 Loop time of 0.489333 on 1 procs for 190 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 = -2002.74017216 -2002.74103428 -2002.74103428 Force two-norm initial, final = 1.80681 0.000581475 Force max component initial, final = 1.4798 0.000355161 Final line search alpha, max atom move = 1 0.000355161 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33676 | 0.33676 | 0.33676 | 0.0 | 68.82 Neigh | 0.10169 | 0.10169 | 0.10169 | 0.0 | 20.78 Comm | 0.017457 | 0.017457 | 0.017457 | 0.0 | 3.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.06 Other | | 0.03311 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75793 -2002.631 -2002.631 906.68941 -648.38251 1009.1601 2359.2906 -2002.631 0 75800 -2002.6316 -2002.6316 138.99871 147.10402 19.925617 249.96651 -2002.6316 0 75900 -2002.6319 -2002.6319 -5.9898315 -5.9524025 -10.401462 -1.6156304 -2002.6319 0 76000 -2002.6319 -2002.6319 -5.0151617 -7.8775733 -2.2422191 -4.9256926 -2002.6319 0 76100 -2002.6319 -2002.6319 -0.089005331 0.032254306 -0.15814509 -0.14112521 -2002.6319 0 76200 -2002.6319 -2002.6319 -0.0057387677 -0.0046835675 -0.0048643146 -0.007668421 -2002.6319 0 76300 -2002.6319 -2002.6319 2.1819132e-07 -1.9584803e-07 3.8871381e-07 4.6170817e-07 -2002.6319 0 76308 -2002.6319 -2002.6319 -1.6331402e-07 1.3811126e-07 6.6552878e-07 -1.2935821e-06 -2002.6319 0 Loop time of 0.934451 on 1 procs for 515 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 = -2002.63101199 -2002.63192611 -2002.63192611 Force two-norm initial, final = 1.97119 1.06572e-09 Force max component initial, final = 1.69531 9.29515e-10 Final line search alpha, max atom move = 1 9.29515e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6983 | 0.6983 | 0.6983 | 0.0 | 74.73 Neigh | 0.10967 | 0.10967 | 0.10967 | 0.0 | 11.74 Comm | 0.034692 | 0.034692 | 0.034692 | 0.0 | 3.71 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.06 Other | | 0.09102 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76308 -2002.5239 -2002.5239 758.79477 -668.61408 944.81188 2000.1865 -2002.5239 0 76400 -2002.5247 -2002.5247 -27.613942 -18.921514 -8.1148022 -55.80551 -2002.5247 0 76500 -2002.5248 -2002.5248 -0.78307178 0.25661479 -0.45067357 -2.1551566 -2002.5248 0 76600 -2002.5248 -2002.5248 -0.25372346 -0.15095028 -0.42843778 -0.18178233 -2002.5248 0 76700 -2002.5248 -2002.5248 -0.012631826 0.034773419 -0.018686915 -0.053981981 -2002.5248 0 76774 -2002.5248 -2002.5248 -0.0023948278 -0.0018288675 -0.0027545599 -0.0026010559 -2002.5248 0 Loop time of 0.815679 on 1 procs for 466 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.5239414 -2002.52475152 -2002.52475152 Force two-norm initial, final = 1.73596 3.04101e-06 Force max component initial, final = 1.43733 1.97946e-06 Final line search alpha, max atom move = 1 1.97946e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62393 | 0.62393 | 0.62393 | 0.0 | 76.49 Neigh | 0.082561 | 0.082561 | 0.082561 | 0.0 | 10.12 Comm | 0.032712 | 0.032712 | 0.032712 | 0.0 | 4.01 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.08 Other | | 0.0757 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76774 -2002.4189 -2002.4189 744.43259 -639.88683 910.59795 1962.5866 -2002.4189 0 76800 -2002.4196 -2002.4196 -55.388363 -0.68222436 129.71234 -295.19521 -2002.4196 0 76900 -2002.4197 -2002.4197 1.8251388 -14.760153 18.531268 1.7043017 -2002.4197 0 77000 -2002.4197 -2002.4197 2.0899724 7.5146564 -0.53363763 -0.71110162 -2002.4197 0 77100 -2002.4197 -2002.4197 -0.0020482973 0.008484255 -0.0043342709 -0.010294876 -2002.4197 0 77200 -2002.4197 -2002.4197 -3.9313292e-06 -5.6357181e-06 6.8948777e-06 -1.3053147e-05 -2002.4197 0 77300 -2002.4197 -2002.4197 -7.5884035e-09 -2.984303e-08 1.4377982e-09 5.6400208e-09 -2002.4197 0 77355 -2002.4197 -2002.4197 1.5012527e-08 1.9424057e-08 3.2214459e-08 -6.6009359e-09 -2002.4197 0 Loop time of 2.01408 on 1 procs for 581 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.41893476 -2002.41971286 -2002.41971286 Force two-norm initial, final = 1.69544 3.41453e-11 Force max component initial, final = 1.41036 2.31505e-11 Final line search alpha, max atom move = 1 2.31505e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.614 | 1.614 | 1.614 | 0.0 | 80.14 Neigh | 0.10892 | 0.10892 | 0.10892 | 0.0 | 5.41 Comm | 0.059005 | 0.059005 | 0.059005 | 0.0 | 2.93 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.05 Other | | 0.231 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62602 ave 62602 max 62602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62602 Ave neighs/atom = 539.672 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77355 -2002.3164 -2002.3164 772.94432 -594.41969 966.41025 1946.8424 -2002.3164 0 77400 -2002.3171 -2002.3171 -1.1626794 -16.506646 -29.280029 42.298636 -2002.3171 0 77500 -2002.3172 -2002.3172 -2.7381497 -4.2527014 -6.8753731 2.9136255 -2002.3172 0 77600 -2002.3172 -2002.3172 -0.40208223 -0.12876707 -0.16712088 -0.91035873 -2002.3172 0 77700 -2002.3172 -2002.3172 -0.16452098 -0.24949057 -0.020260968 -0.22381141 -2002.3172 0 77800 -2002.3172 -2002.3172 -0.0014273139 -0.0013188775 -0.001924967 -0.0010380973 -2002.3172 0 77900 -2002.3172 -2002.3172 -8.3333702e-07 -2.1953879e-06 -4.0615617e-06 3.7569386e-06 -2002.3172 0 78000 -2002.3172 -2002.3172 2.8484032e-07 1.1644536e-07 1.7968933e-07 5.5838626e-07 -2002.3172 0 78033 -2002.3172 -2002.3172 -7.8693407e-08 -1.5670286e-08 -1.4578641e-07 -7.4623524e-08 -2002.3172 0 Loop time of 2.00819 on 1 procs for 678 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.31640247 -2002.31715659 -2002.31715659 Force two-norm initial, final = 1.69072 1.4237e-10 Force max component initial, final = 1.39909 1.04771e-10 Final line search alpha, max atom move = 1 1.04771e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6271 | 1.6271 | 1.6271 | 0.0 | 81.02 Neigh | 0.092048 | 0.092048 | 0.092048 | 0.0 | 4.58 Comm | 0.063129 | 0.063129 | 0.063129 | 0.0 | 3.14 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.02 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.05 Other | | 0.2246 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 78033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78033 -2002.2166 -2002.2166 709.34648 -583.27102 840.42637 1870.8841 -2002.2166 0 78100 -2002.2173 -2002.2173 -21.558715 24.219634 -42.724423 -46.171355 -2002.2173 0 78200 -2002.2173 -2002.2173 -1.5741088 -0.93855859 1.854501 -5.6382688 -2002.2173 0 78292 -2002.2173 -2002.2173 -0.35139051 -0.36463487 0.54559994 -1.2351366 -2002.2173 0 Loop time of 0.617473 on 1 procs for 259 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.2165859 -2002.21729008 -2002.21729008 Force two-norm initial, final = 1.60334 0.0010092 Force max component initial, final = 1.34455 0.000887652 Final line search alpha, max atom move = 1 0.000887652 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40545 | 0.40545 | 0.40545 | 0.0 | 65.66 Neigh | 0.12725 | 0.12725 | 0.12725 | 0.0 | 20.61 Comm | 0.028719 | 0.028719 | 0.028719 | 0.0 | 4.65 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.08 Other | | 0.0555 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62634 ave 62634 max 62634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62634 Ave neighs/atom = 539.948 Neighbor list builds = 96 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 : 78292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78292 -2002.1197 -2002.1197 688.83146 -555.89255 805.65435 1816.7326 -2002.1197 0 78300 -2002.1201 -2002.1201 179.53853 319.55054 -17.008559 236.07362 -2002.1201 0 78400 -2002.1203 -2002.1203 -43.563232 -46.122128 -86.829213 2.2616453 -2002.1203 0 78500 -2002.1203 -2002.1203 0.083782335 0.34925585 -0.011170133 -0.086738714 -2002.1203 0 78600 -2002.1203 -2002.1203 0.029816428 0.014708735 0.038424448 0.036316101 -2002.1203 0 78700 -2002.1203 -2002.1203 6.1316401e-05 7.7693967e-05 7.9599551e-05 2.6655685e-05 -2002.1203 0 78758 -2002.1203 -2002.1203 -1.1038763e-07 -5.3153194e-08 2.2014064e-07 -4.9815034e-07 -2002.1203 0 Loop time of 1.47449 on 1 procs for 466 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 = -2002.11968164 -2002.12034537 -2002.12034537 Force two-norm initial, final = 1.55215 4.29575e-10 Force max component initial, final = 1.30568 3.58016e-10 Final line search alpha, max atom move = 1 3.58016e-10 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1191 | 1.1191 | 1.1191 | 0.0 | 75.90 Neigh | 0.096562 | 0.096562 | 0.096562 | 0.0 | 6.55 Comm | 0.070959 | 0.070959 | 0.070959 | 0.0 | 4.81 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.06 Other | | 0.1869 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 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 : 78758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78758 -2002.0259 -2002.0259 712.4569 -517.38003 832.5274 1822.2233 -2002.0259 0 78800 -2002.0265 -2002.0265 -158.51889 -402.82546 9.4104068 -82.141604 -2002.0265 0 78900 -2002.0266 -2002.0266 -6.2350863 -3.5653253 -6.5749871 -8.5649466 -2002.0266 0 79000 -2002.0266 -2002.0266 -0.23891566 0.20323741 -0.40859391 -0.51139049 -2002.0266 0 79077 -2002.0266 -2002.0266 -0.003578802 0.96658487 -0.15220978 -0.8251115 -2002.0266 0 Loop time of 1.17761 on 1 procs for 319 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.02593465 -2002.02657164 -2002.02657164 Force two-norm initial, final = 1.55242 0.0010248 Force max component initial, final = 1.30967 0.000694736 Final line search alpha, max atom move = 1 0.000694736 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83436 | 0.83436 | 0.83436 | 0.0 | 70.85 Neigh | 0.20354 | 0.20354 | 0.20354 | 0.0 | 17.28 Comm | 0.054675 | 0.054675 | 0.054675 | 0.0 | 4.64 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.04 Other | | 0.08447 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62618 ave 62618 max 62618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62618 Ave neighs/atom = 539.81 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 : 79077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79077 -2001.9356 -2001.9356 643.92595 -499.88005 733.30338 1698.3545 -2001.9356 0 79100 -2001.9361 -2001.9361 -99.372158 -30.194386 -135.87917 -132.04291 -2001.9361 0 79200 -2001.9362 -2001.9362 -18.470256 12.481611 -28.550481 -39.341898 -2001.9362 0 79300 -2001.9362 -2001.9362 0.69164326 0.20108226 0.19985291 1.6739946 -2001.9362 0 79400 -2001.9362 -2001.9362 -0.48465183 -0.6765344 -0.65005041 -0.12737067 -2001.9362 0 79500 -2001.9362 -2001.9362 0.025846163 0.0062677607 0.0041562056 0.067114522 -2001.9362 0 79600 -2001.9362 -2001.9362 -3.3749167e-05 1.2864137e-05 -3.1703854e-05 -8.2407784e-05 -2001.9362 0 79677 -2001.9362 -2001.9362 -6.7781119e-08 -9.137513e-08 3.4621798e-09 -1.1543041e-07 -2001.9362 0 Loop time of 1.25363 on 1 procs for 600 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 = -2001.93557804 -2001.9361562 -2001.9361562 Force two-norm initial, final = 1.44199 1.36584e-10 Force max component initial, final = 1.22068 8.29643e-11 Final line search alpha, max atom move = 1 8.29643e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97861 | 0.97861 | 0.97861 | 0.0 | 78.06 Neigh | 0.11274 | 0.11274 | 0.11274 | 0.0 | 8.99 Comm | 0.047269 | 0.047269 | 0.047269 | 0.0 | 3.77 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.08 Other | | 0.1138 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 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 : 79677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79677 -2001.8487 -2001.8487 619.335 -474.0613 697.56938 1634.4969 -2001.8487 0 79700 -2001.8492 -2001.8492 9.8252851 30.525602 -1.3802687 0.33052235 -2001.8492 0 79800 -2001.8493 -2001.8493 -5.0814827 -3.6962893 -5.0681029 -6.4800558 -2001.8493 0 79900 -2001.8493 -2001.8493 0.020177798 0.012656918 0.018870747 0.029005728 -2001.8493 0 80000 -2001.8493 -2001.8493 0.00020797485 -0.00080748853 0.00045981855 0.00097159455 -2001.8493 0 80093 -2001.8493 -2001.8493 4.4806722e-07 1.7562708e-06 -3.9868021e-08 -3.7220115e-07 -2001.8493 0 Loop time of 0.890284 on 1 procs for 416 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 = -2001.84871693 -2001.84925093 -2001.84925093 Force two-norm initial, final = 1.38422 1.30817e-09 Force max component initial, final = 1.17482 1.2624e-09 Final line search alpha, max atom move = 1 1.2624e-09 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70983 | 0.70983 | 0.70983 | 0.0 | 79.73 Neigh | 0.067064 | 0.067064 | 0.067064 | 0.0 | 7.53 Comm | 0.032029 | 0.032029 | 0.032029 | 0.0 | 3.60 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.07 Other | | 0.08056 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 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 : 80093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80093 -2001.7656 -2001.7656 548.18758 -521.48026 661.58185 1504.4611 -2001.7656 0 80100 -2001.7659 -2001.7659 -135.51312 -128.23662 -207.35718 -70.945552 -2001.7659 0 80200 -2001.7661 -2001.7661 -10.622582 -14.057189 -14.555859 -3.2546985 -2001.7661 0 80300 -2001.7661 -2001.7661 0.034102721 0.0463421 0.029440688 0.026525373 -2001.7661 0 80400 -2001.7661 -2001.7661 0.0061796921 0.0047940135 0.0047756549 0.0089694079 -2001.7661 0 80500 -2001.7661 -2001.7661 6.3479893e-05 3.5470397e-05 6.4791735e-05 9.0177547e-05 -2001.7661 0 80533 -2001.7661 -2001.7661 -1.113435e-05 -1.0563103e-05 -9.2933961e-06 -1.3546552e-05 -2001.7661 0 Loop time of 0.839811 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.76561035 -2001.7660875 -2001.7660875 Force two-norm initial, final = 1.29976 1.449e-08 Force max component initial, final = 1.08139 9.73702e-09 Final line search alpha, max atom move = 1 9.73702e-09 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6463 | 0.6463 | 0.6463 | 0.0 | 76.96 Neigh | 0.077336 | 0.077336 | 0.077336 | 0.0 | 9.21 Comm | 0.033477 | 0.033477 | 0.033477 | 0.0 | 3.99 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.08 Other | | 0.08187 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 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 : 80533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80533 -2001.6863 -2001.6863 566.37087 -421.83535 625.63546 1495.3125 -2001.6863 0 80600 -2001.6868 -2001.6868 -129.43147 -191.75147 -184.41744 -12.125497 -2001.6868 0 80700 -2001.6868 -2001.6868 6.1640022 3.5103721 12.501392 2.4802423 -2001.6868 0 80800 -2001.6868 -2001.6868 0.20847317 0.18045211 0.16748076 0.27748665 -2001.6868 0 80900 -2001.6868 -2001.6868 0.00013020473 0.0003278749 0.00017854684 -0.00011580755 -2001.6868 0 81000 -2001.6868 -2001.6868 4.2276295e-09 -1.2348343e-07 1.5741853e-07 -2.1252215e-08 -2001.6868 0 81074 -2001.6868 -2001.6868 -1.7824043e-07 -8.162436e-08 -3.0017691e-07 -1.5292003e-07 -2001.6868 0 Loop time of 1.01038 on 1 procs for 541 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.68632138 -2001.68676729 -2001.68676729 Force two-norm initial, final = 1.26094 2.50539e-10 Force max component initial, final = 1.07484 2.15773e-10 Final line search alpha, max atom move = 1 2.15773e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78879 | 0.78879 | 0.78879 | 0.0 | 78.07 Neigh | 0.082484 | 0.082484 | 0.082484 | 0.0 | 8.16 Comm | 0.038418 | 0.038418 | 0.038418 | 0.0 | 3.80 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.08 Other | | 0.09978 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 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 : 81074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81074 -2001.611 -2001.611 515.78367 -449.96297 589.53401 1407.78 -2001.611 0 81100 -2001.6114 -2001.6114 -131.32827 167.85635 -405.34469 -156.49648 -2001.6114 0 81200 -2001.6114 -2001.6114 -5.1406985 -1.3727893 -2.0729818 -11.976324 -2001.6114 0 81300 -2001.6114 -2001.6114 0.058291927 0.031175121 0.070339533 0.073361127 -2001.6114 0 81400 -2001.6114 -2001.6114 3.0145337e-05 4.266406e-05 2.3585936e-05 2.4186014e-05 -2001.6114 0 81445 -2001.6114 -2001.6114 1.9497732e-06 1.2230635e-06 2.1470688e-06 2.4791873e-06 -2001.6114 0 Loop time of 0.698007 on 1 procs for 371 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.61103107 -2001.61143006 -2001.61143006 Force two-norm initial, final = 1.19767 2.57395e-09 Force max component initial, final = 1.01195 1.78209e-09 Final line search alpha, max atom move = 1 1.78209e-09 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53582 | 0.53582 | 0.53582 | 0.0 | 76.76 Neigh | 0.0658 | 0.0658 | 0.0658 | 0.0 | 9.43 Comm | 0.027893 | 0.027893 | 0.027893 | 0.0 | 4.00 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.09 Other | | 0.06776 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 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 : 81445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81445 -2001.5398 -2001.5398 599.6002 -243.91141 573.615 1469.097 -2001.5398 0 81500 -2001.5402 -2001.5402 7.9468296 119.54707 -98.862192 3.1556079 -2001.5402 0 81600 -2001.5402 -2001.5402 -0.97421782 -1.0975513 -1.3581711 -0.46693111 -2001.5402 0 81700 -2001.5402 -2001.5402 0.0033063121 0.010255491 -0.0044363433 0.0040997882 -2001.5402 0 81768 -2001.5402 -2001.5402 0.0047921412 0.0082179039 0.0013487428 0.0048097768 -2001.5402 0 Loop time of 0.626301 on 1 procs for 323 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.53983829 -2001.54022212 -2001.54022212 Force two-norm initial, final = 1.19635 7.06113e-06 Force max component initial, final = 1.05605 5.90758e-06 Final line search alpha, max atom move = 1 5.90758e-06 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46479 | 0.46479 | 0.46479 | 0.0 | 74.21 Neigh | 0.077906 | 0.077906 | 0.077906 | 0.0 | 12.44 Comm | 0.024746 | 0.024746 | 0.024746 | 0.0 | 3.95 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.07 Other | | 0.05833 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 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 : 81768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81768 -2001.473 -2001.473 479.10814 -345.69293 516.98396 1266.0334 -2001.473 0 81800 -2001.4733 -2001.4733 -17.179115 -63.832749 47.976838 -35.681434 -2001.4733 0 81900 -2001.4734 -2001.4734 -4.9277504 -3.3442246 -2.046462 -9.3925647 -2001.4734 0 82000 -2001.4734 -2001.4734 -0.0041605195 -0.002289036 -0.013992068 0.0037995458 -2001.4734 0 82100 -2001.4734 -2001.4734 -7.5653156e-05 -0.00027222529 0.00012576224 -8.0496411e-05 -2001.4734 0 82166 -2001.4734 -2001.4734 -7.4016584e-07 -4.2898543e-07 -1.1211062e-06 -6.7040591e-07 -2001.4734 0 Loop time of 0.800388 on 1 procs for 398 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 = -2001.47304778 -2001.47336689 -2001.47336689 Force two-norm initial, final = 1.06234 1.65746e-09 Force max component initial, final = 0.910104 8.05936e-10 Final line search alpha, max atom move = 1 8.05936e-10 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60648 | 0.60648 | 0.60648 | 0.0 | 75.77 Neigh | 0.08445 | 0.08445 | 0.08445 | 0.0 | 10.55 Comm | 0.031959 | 0.031959 | 0.031959 | 0.0 | 3.99 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.08 Other | | 0.07674 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 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 : 82166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82166 -2001.4105 -2001.4105 448.75511 -320.55317 480.90656 1185.9119 -2001.4105 0 82200 -2001.4107 -2001.4107 87.314367 50.669771 226.71586 -15.442527 -2001.4107 0 82300 -2001.4108 -2001.4108 2.2954883 -0.68637454 4.4248532 3.1479863 -2001.4108 0 82400 -2001.4108 -2001.4108 0.2108872 0.053615995 0.35406301 0.2249826 -2001.4108 0 82500 -2001.4108 -2001.4108 0.00022086112 -0.00085801233 0.0012791358 0.00024145988 -2001.4108 0 82600 -2001.4108 -2001.4108 6.6110513e-08 -1.2873672e-07 -3.3027697e-08 3.6009595e-07 -2001.4108 0 82616 -2001.4108 -2001.4108 4.0425281e-07 8.2624386e-07 7.0381357e-07 -3.17299e-07 -2001.4108 0 Loop time of 0.830587 on 1 procs for 450 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.41048626 -2001.41076603 -2001.41076603 Force two-norm initial, final = 0.993676 8.3689e-10 Force max component initial, final = 0.852527 5.93987e-10 Final line search alpha, max atom move = 1 5.93987e-10 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64686 | 0.64686 | 0.64686 | 0.0 | 77.88 Neigh | 0.068915 | 0.068915 | 0.068915 | 0.0 | 8.30 Comm | 0.031662 | 0.031662 | 0.031662 | 0.0 | 3.81 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.03 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.07 Other | | 0.08231 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 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 : 82616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82616 -2001.3523 -2001.3523 372.59114 -421.4092 442.33724 1096.8454 -2001.3523 0 82700 -2001.3525 -2001.3525 -8.1270951 -6.6162701 -6.8798285 -10.885187 -2001.3525 0 82800 -2001.3525 -2001.3525 -0.28792069 -0.02037962 -0.38947476 -0.4539077 -2001.3525 0 82900 -2001.3525 -2001.3525 -0.0025686356 -0.00062441093 0.0022659098 -0.0093474056 -2001.3525 0 83000 -2001.3525 -2001.3525 -1.5486876e-06 8.4370653e-05 1.7116501e-05 -0.00010613322 -2001.3525 0 83087 -2001.3525 -2001.3525 -1.7880942e-06 -3.0229116e-06 -3.2287673e-06 8.8739636e-07 -2001.3525 0 Loop time of 0.973336 on 1 procs for 471 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 = -2001.35228582 -2001.35252575 -2001.35252575 Force two-norm initial, final = 0.943297 3.2814e-09 Force max component initial, final = 0.788516 2.32117e-09 Final line search alpha, max atom move = 1 2.32117e-09 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76874 | 0.76874 | 0.76874 | 0.0 | 78.98 Neigh | 0.079026 | 0.079026 | 0.079026 | 0.0 | 8.12 Comm | 0.037036 | 0.037036 | 0.037036 | 0.0 | 3.81 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.08 Other | | 0.08759 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83087 -2001.2986 -2001.2986 385.78438 -272.0562 408.86245 1020.5469 -2001.2986 0 83100 -2001.2988 -2001.2988 -14.677166 65.151895 -41.428725 -67.754668 -2001.2988 0 83200 -2001.2988 -2001.2988 -9.2323089 -16.660456 11.744418 -22.780888 -2001.2988 0 83300 -2001.2988 -2001.2988 0.31136711 -0.018789557 0.90662719 0.046263687 -2001.2988 0 83400 -2001.2988 -2001.2988 0.07606172 -0.12876555 0.12597247 0.23097824 -2001.2988 0 83500 -2001.2988 -2001.2988 -0.0053872375 -0.0018990953 -0.0091772569 -0.0050853604 -2001.2988 0 83600 -2001.2988 -2001.2988 3.4043973e-06 9.0885604e-06 -1.0128836e-05 1.1253468e-05 -2001.2988 0 83697 -2001.2988 -2001.2988 5.8378822e-08 1.8966042e-07 -1.0471682e-07 9.0192874e-08 -2001.2988 0 Loop time of 1.20855 on 1 procs for 610 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 = -2001.29861027 -2001.29882109 -2001.29882109 Force two-norm initial, final = 0.85318 1.96018e-10 Force max component initial, final = 0.733679 1.36352e-10 Final line search alpha, max atom move = 1 1.36352e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9561 | 0.9561 | 0.9561 | 0.0 | 79.11 Neigh | 0.081393 | 0.081393 | 0.081393 | 0.0 | 6.73 Comm | 0.057982 | 0.057982 | 0.057982 | 0.0 | 4.80 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.08 Other | | 0.1119 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83697 -2001.2495 -2001.2495 353.30007 -248.18944 372.76458 935.32507 -2001.2495 0 83700 -2001.2496 -2001.2496 385.23291 177.47996 77.624406 900.59438 -2001.2496 0 83800 -2001.2497 -2001.2497 -2.4940953 -3.5313707 -2.7971656 -1.1537494 -2001.2497 0 83900 -2001.2497 -2001.2497 0.007148202 0.072889171 -0.035377904 -0.016066661 -2001.2497 0 84000 -2001.2497 -2001.2497 0.0050311487 0.0046759159 0.0053456052 0.005071925 -2001.2497 0 84100 -2001.2497 -2001.2497 6.2775845e-06 -1.4516121e-05 7.5294966e-06 2.5819378e-05 -2001.2497 0 84122 -2001.2497 -2001.2497 6.3043295e-08 -6.0556929e-07 1.6288934e-07 6.3180983e-07 -2001.2497 0 Loop time of 0.784095 on 1 procs for 425 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.24954871 -2001.24972249 -2001.24972249 Force two-norm initial, final = 0.781253 9.04269e-10 Force max component initial, final = 0.672426 4.54221e-10 Final line search alpha, max atom move = 1 4.54221e-10 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60984 | 0.60984 | 0.60984 | 0.0 | 77.78 Neigh | 0.066672 | 0.066672 | 0.066672 | 0.0 | 8.50 Comm | 0.030964 | 0.030964 | 0.030964 | 0.0 | 3.95 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.08 Other | | 0.07582 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84122 -2001.205 -2001.205 320.76565 -223.85537 336.88111 849.27123 -2001.205 0 84200 -2001.2052 -2001.2052 -3.8514164 -5.2526039 -3.1138631 -3.1877823 -2001.2052 0 84300 -2001.2052 -2001.2052 -0.44613142 -0.53174249 -2.7709977 1.964346 -2001.2052 0 84400 -2001.2052 -2001.2052 -0.0013532458 -0.0017632773 0.0017844386 -0.0040808986 -2001.2052 0 84500 -2001.2052 -2001.2052 -0.00012228417 -0.00013507086 -0.0001306408 -0.00010114086 -2001.2052 0 84594 -2001.2052 -2001.2052 -3.2661165e-08 -6.4540459e-08 -9.1666665e-08 5.8223628e-08 -2001.2052 0 Loop time of 0.91861 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 = -2001.20501095 -2001.20515417 -2001.20515417 Force two-norm initial, final = 0.708716 1.82046e-10 Force max component initial, final = 0.61057 6.59032e-11 Final line search alpha, max atom move = 1 6.59032e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71492 | 0.71492 | 0.71492 | 0.0 | 77.83 Neigh | 0.072383 | 0.072383 | 0.072383 | 0.0 | 7.88 Comm | 0.037759 | 0.037759 | 0.037759 | 0.0 | 4.11 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.10 Other | | 0.09246 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 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 : 84594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84594 -2001.1651 -2001.1651 287.83928 -199.68497 301.05774 762.14508 -2001.1651 0 84600 -2001.1651 -2001.1651 3.6494051 -128.12827 246.58635 -107.50986 -2001.1651 0 84700 -2001.1652 -2001.1652 5.2517045 5.214171 7.9312049 2.6097376 -2001.1652 0 84800 -2001.1652 -2001.1652 2.6379239 4.2764063 2.4105104 1.2268548 -2001.1652 0 84900 -2001.1652 -2001.1652 -0.17625673 -0.61184508 -0.084416828 0.1674917 -2001.1652 0 84987 -2001.1652 -2001.1652 0.015467066 0.014728839 0.030291629 0.0013807285 -2001.1652 0 Loop time of 1.02915 on 1 procs for 393 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 = -2001.16505002 -2001.16516532 -2001.16516532 Force two-norm initial, final = 0.635486 2.58773e-05 Force max component initial, final = 0.547941 2.17783e-05 Final line search alpha, max atom move = 1 2.17783e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74929 | 0.74929 | 0.74929 | 0.0 | 72.81 Neigh | 0.081749 | 0.081749 | 0.081749 | 0.0 | 7.94 Comm | 0.045408 | 0.045408 | 0.045408 | 0.0 | 4.41 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.06 Other | | 0.152 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 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 : 84987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84987 -2001.1297 -2001.1297 254.59014 -175.64812 265.32588 674.09265 -2001.1297 0 85000 -2001.1298 -2001.1298 21.905912 70.156429 -21.363518 16.924824 -2001.1298 0 85100 -2001.1298 -2001.1298 0.45922285 -3.3500575 -0.27397247 5.0016985 -2001.1298 0 85200 -2001.1298 -2001.1298 0.19596967 0.26288229 0.2297978 0.095228922 -2001.1298 0 85300 -2001.1298 -2001.1298 -0.0098687593 -0.03378512 -0.0075132705 0.011692112 -2001.1298 0 85400 -2001.1298 -2001.1298 6.7072601e-06 2.1747809e-05 0.00010553069 -0.00010715671 -2001.1298 0 85492 -2001.1298 -2001.1298 7.4337506e-08 1.0351638e-07 -1.6580177e-08 1.3607632e-07 -2001.1298 0 Loop time of 1.19154 on 1 procs for 505 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 = -2001.12970831 -2001.12979849 -2001.12979849 Force two-norm initial, final = 0.561665 2.15866e-10 Force max component initial, final = 0.484643 9.78327e-11 Final line search alpha, max atom move = 1 9.78327e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92272 | 0.92272 | 0.92272 | 0.0 | 77.44 Neigh | 0.095749 | 0.095749 | 0.095749 | 0.0 | 8.04 Comm | 0.05355 | 0.05355 | 0.05355 | 0.0 | 4.49 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.07 Other | | 0.1185 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62586 ave 62586 max 62586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62586 Ave neighs/atom = 539.534 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 : 85492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85492 -2001.099 -2001.099 221.02206 -151.77346 229.59402 585.24563 -2001.099 0 85500 -2001.0991 -2001.0991 46.341798 257.61499 -16.47195 -102.11765 -2001.0991 0 85600 -2001.0991 -2001.0991 12.451645 8.5705879 12.581397 16.202951 -2001.0991 0 85700 -2001.0991 -2001.0991 -0.09308361 -0.27448478 0.0042007132 -0.0089667601 -2001.0991 0 85757 -2001.0991 -2001.0991 -0.00063455038 -0.0036693105 0.00057835719 0.0011873022 -2001.0991 0 Loop time of 0.621869 on 1 procs for 265 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 = -2001.0990221 -2001.09909006 -2001.09909006 Force two-norm initial, final = 0.487321 3.73021e-06 Force max component initial, final = 0.420771 2.63814e-06 Final line search alpha, max atom move = 1 2.63814e-06 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44927 | 0.44927 | 0.44927 | 0.0 | 72.25 Neigh | 0.075689 | 0.075689 | 0.075689 | 0.0 | 12.17 Comm | 0.022921 | 0.022921 | 0.022921 | 0.0 | 3.69 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.08 Other | | 0.07339 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 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 : 85757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85757 -2001.073 -2001.073 277.35448 -121.94818 239.31853 714.69311 -2001.073 0 85800 -2001.0731 -2001.0731 3.2564284 0.8952144 0.94738427 7.9266866 -2001.0731 0 85900 -2001.0731 -2001.0731 -0.23299195 0.90413445 -1.3134848 -0.28962554 -2001.0731 0 86000 -2001.0731 -2001.0731 0.017406139 0.04700909 0.0048179438 0.00039138336 -2001.0731 0 86100 -2001.0731 -2001.0731 8.520503e-06 0.00013033155 -0.00055763224 0.0004528622 -2001.0731 0 86197 -2001.0731 -2001.0731 -1.3903135e-07 -4.9276111e-08 -1.4898472e-07 -2.1883321e-07 -2001.0731 0 Loop time of 0.799063 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 = -2001.07304007 -2001.07310266 -2001.07310266 Force two-norm initial, final = 0.562747 1.95384e-10 Force max component initial, final = 0.513845 1.57335e-10 Final line search alpha, max atom move = 1 1.57335e-10 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64092 | 0.64092 | 0.64092 | 0.0 | 80.21 Neigh | 0.043669 | 0.043669 | 0.043669 | 0.0 | 5.47 Comm | 0.031589 | 0.031589 | 0.031589 | 0.0 | 3.95 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.09 Other | | 0.08201 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62570 ave 62570 max 62570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62570 Ave neighs/atom = 539.397 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 : 86197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86197 -2001.0518 -2001.0518 198.07622 -101.07678 180.86261 514.44281 -2001.0518 0 86200 -2001.0518 -2001.0518 171.21593 105.2502 68.557814 339.83978 -2001.0518 0 86300 -2001.0519 -2001.0519 3.545162 3.7581444 0.0015693924 6.8757721 -2001.0519 0 86364 -2001.0519 -2001.0519 0.0068267673 -0.01848089 0.1446212 -0.10566 -2001.0519 0 Loop time of 0.311805 on 1 procs for 167 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.05184234 -2001.05188024 -2001.05188024 Force two-norm initial, final = 0.41226 0.000152847 Force max component initial, final = 0.369875 0.000103981 Final line search alpha, max atom move = 1 0.000103981 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22145 | 0.22145 | 0.22145 | 0.0 | 71.02 Neigh | 0.049718 | 0.049718 | 0.049718 | 0.0 | 15.95 Comm | 0.013231 | 0.013231 | 0.013231 | 0.0 | 4.24 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.07 Other | | 0.02709 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62522 ave 62522 max 62522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62522 Ave neighs/atom = 538.983 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 : 86364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86364 -2001.0354 -2001.0354 118.83931 -80.533623 122.75719 314.29435 -2001.0354 0 86400 -2001.0354 -2001.0354 -11.766065 -27.516048 32.488394 -40.270541 -2001.0354 0 86500 -2001.0354 -2001.0354 -0.12161011 0.21909202 0.30661099 -0.89053333 -2001.0354 0 86600 -2001.0354 -2001.0354 0.19433573 0.44584912 0.12840365 0.00875442 -2001.0354 0 86700 -2001.0354 -2001.0354 0.12915903 0.39497701 0.26693429 -0.27443421 -2001.0354 0 86800 -2001.0354 -2001.0354 3.1246216e-05 0.00038588157 0.00041736704 -0.00070950997 -2001.0354 0 86900 -2001.0354 -2001.0354 3.2711642e-08 3.9003485e-08 3.3640838e-08 2.5490603e-08 -2001.0354 0 86938 -2001.0354 -2001.0354 5.8919029e-08 2.663333e-08 1.5437739e-07 -4.2536301e-09 -2001.0354 0 Loop time of 1.03042 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.03537049 -2001.03539021 -2001.03539021 Force two-norm initial, final = 0.261464 1.27727e-10 Force max component initial, final = 0.225974 1.10996e-10 Final line search alpha, max atom move = 1 1.10996e-10 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83355 | 0.83355 | 0.83355 | 0.0 | 80.89 Neigh | 0.048798 | 0.048798 | 0.048798 | 0.0 | 4.74 Comm | 0.04075 | 0.04075 | 0.04075 | 0.0 | 3.95 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.09 Other | | 0.1062 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 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 : 86938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86938 -2001.0237 -2001.0237 39.283351 -142.00658 64.29446 195.56217 -2001.0237 0 87000 -2001.0237 -2001.0237 -1.6083316 -0.59579162 -2.3697858 -1.8594175 -2001.0237 0 87100 -2001.0237 -2001.0237 -0.036115107 0.15000057 -0.2291706 -0.02917529 -2001.0237 0 87189 -2001.0237 -2001.0237 -0.012393158 -0.035792122 0.032098669 -0.03348602 -2001.0237 0 Loop time of 0.42857 on 1 procs for 251 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.02371935 -2001.02372824 -2001.02372824 Force two-norm initial, final = 0.18779 5.97042e-05 Force max component initial, final = 0.140608 2.57344e-05 Final line search alpha, max atom move = 1 2.57344e-05 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34616 | 0.34616 | 0.34616 | 0.0 | 80.77 Neigh | 0.022356 | 0.022356 | 0.022356 | 0.0 | 5.22 Comm | 0.01663 | 0.01663 | 0.01663 | 0.0 | 3.88 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.09 Other | | 0.04297 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 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 : 87189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87189 -2001.0169 -2001.0169 49.942909 -34.123369 51.531836 132.42026 -2001.0169 0 87200 -2001.0169 -2001.0169 1.0593174 -8.9963709 13.171891 -0.9975679 -2001.0169 0 87300 -2001.0169 -2001.0169 -0.22923785 0.57667051 -0.38128635 -0.88309771 -2001.0169 0 87400 -2001.0169 -2001.0169 -0.30689079 -0.29214312 -0.45201615 -0.17651309 -2001.0169 0 87500 -2001.0169 -2001.0169 -0.0070472993 -0.13896694 0.030735943 0.087089103 -2001.0169 0 87600 -2001.0169 -2001.0169 0.00039621832 0.0032294908 0.0015152247 -0.0035560605 -2001.0169 0 87700 -2001.0169 -2001.0169 -9.9991863e-07 3.3301367e-05 -3.2439677e-05 -3.8614457e-06 -2001.0169 0 87781 -2001.0169 -2001.0169 -2.7250266e-08 1.5659172e-08 -5.4348823e-08 -4.3061148e-08 -2001.0169 0 Loop time of 1.01952 on 1 procs for 592 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 = -2001.01686196 -2001.01686548 -2001.01686548 Force two-norm initial, final = 0.110178 9.18944e-11 Force max component initial, final = 0.0952094 3.90766e-11 Final line search alpha, max atom move = 1 3.90766e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85209 | 0.85209 | 0.85209 | 0.0 | 83.58 Neigh | 0.025478 | 0.025478 | 0.025478 | 0.0 | 2.50 Comm | 0.038159 | 0.038159 | 0.038159 | 0.0 | 3.74 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.08 Other | | 0.1027 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 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 : 87781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87781 -2001.0148 -2001.0148 15.608275 -10.683601 16.103556 41.404869 -2001.0148 0 87800 -2001.0148 -2001.0148 1.2627653 0.854552 2.0967124 0.83703137 -2001.0148 0 87865 -2001.0148 -2001.0148 -0.69971275 -0.48166877 -1.4667434 -0.15072603 -2001.0148 0 Loop time of 0.144431 on 1 procs for 84 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.01476853 -2001.01476888 -2001.01476888 Force two-norm initial, final = 0.0344899 0.00123332 Force max component initial, final = 0.0297699 0.00105458 Final line search alpha, max atom move = 1 0.00105458 Iterations, force evaluations = 84 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11618 | 0.11618 | 0.11618 | 0.0 | 80.44 Neigh | 0.0079503 | 0.0079503 | 0.0079503 | 0.0 | 5.50 Comm | 0.0054433 | 0.0054433 | 0.0054433 | 0.0 | 3.77 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.03 Modify | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.06 Other | | 0.01473 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 87865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87865 -2001.0174 -2001.0174 -19.434391 12.214711 -20.730768 -49.787116 -2001.0174 0 87900 -2001.0174 -2001.0174 -3.7061161 -2.1070946 -4.3214503 -4.6898035 -2001.0174 0 88000 -2001.0174 -2001.0174 0.06486296 -0.12580476 0.047714167 0.27267947 -2001.0174 0 88100 -2001.0174 -2001.0174 0.00029880245 0.00012543434 0.000825102 -5.4128986e-05 -2001.0174 0 88117 -2001.0174 -2001.0174 -3.6782739e-05 7.7061216e-05 -0.00070095498 0.00051354554 -2001.0174 0 Loop time of 0.714728 on 1 procs for 252 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 = -2001.01744 -2001.01744049 -2001.01744049 Force two-norm initial, final = 0.0415919 6.77196e-07 Force max component initial, final = 0.0357968 5.03984e-07 Final line search alpha, max atom move = 1 5.03984e-07 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56976 | 0.56976 | 0.56976 | 0.0 | 79.72 Neigh | 0.024994 | 0.024994 | 0.024994 | 0.0 | 3.50 Comm | 0.01588 | 0.01588 | 0.01588 | 0.0 | 2.22 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.05 Other | | 0.1036 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88117 -2001.0249 -2001.0249 -53.03608 36.068189 -54.610352 -140.56608 -2001.0249 0 88200 -2001.0249 -2001.0249 -2.0370909 -0.51485193 -0.23189628 -5.3645246 -2001.0249 0 88300 -2001.0249 -2001.0249 0.03393758 0.035083319 0.037630814 0.029098606 -2001.0249 0 88400 -2001.0249 -2001.0249 0.0051632321 -0.00022527297 0.013118968 0.0025960009 -2001.0249 0 88500 -2001.0249 -2001.0249 -7.9186913e-08 -5.6017809e-08 2.9031927e-07 -4.718622e-07 -2001.0249 0 88600 -2001.0249 -2001.0249 -5.2060954e-08 5.1513339e-08 -2.1233349e-07 4.6372927e-09 -2001.0249 0 88678 -2001.0249 -2001.0249 -7.6471982e-08 -1.0492211e-07 -5.8895314e-08 -6.5598519e-08 -2001.0249 0 Loop time of 1.12998 on 1 procs for 561 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 = -2001.02487409 -2001.02487798 -2001.02487798 Force two-norm initial, final = 0.116794 1.03262e-10 Force max component initial, final = 0.101066 7.54383e-11 Final line search alpha, max atom move = 1 7.54383e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95352 | 0.95352 | 0.95352 | 0.0 | 84.38 Neigh | 0.036577 | 0.036577 | 0.036577 | 0.0 | 3.24 Comm | 0.038621 | 0.038621 | 0.038621 | 0.0 | 3.42 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.09 Other | | 0.1001 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88678 -2001.0371 -2001.0371 -42.33302 143.84858 -67.348483 -203.49915 -2001.0371 0 88700 -2001.0371 -2001.0371 6.1353542 4.7316961 5.4615883 8.2127782 -2001.0371 0 88800 -2001.0371 -2001.0371 1.8010195 0.43074039 2.4970381 2.4752802 -2001.0371 0 88900 -2001.0371 -2001.0371 0.10357183 0.18845638 0.41245454 -0.29019543 -2001.0371 0 89000 -2001.0371 -2001.0371 0.04444704 -0.060572694 0.086101715 0.1078121 -2001.0371 0 89100 -2001.0371 -2001.0371 -6.4699149e-06 0.00064693591 -0.0010542857 0.00038794008 -2001.0371 0 89200 -2001.0371 -2001.0371 -1.6617552e-06 -1.9919536e-06 -4.6517446e-07 -2.5281377e-06 -2001.0371 0 89243 -2001.0371 -2001.0371 1.3244798e-07 2.3902563e-07 7.7902306e-08 8.0415994e-08 -2001.0371 0 Loop time of 1.06428 on 1 procs for 565 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 = -2001.03712243 -2001.03713191 -2001.03713191 Force two-norm initial, final = 0.193797 2.33903e-10 Force max component initial, final = 0.146315 1.71857e-10 Final line search alpha, max atom move = 1 1.71857e-10 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89269 | 0.89269 | 0.89269 | 0.0 | 83.88 Neigh | 0.031692 | 0.031692 | 0.031692 | 0.0 | 2.98 Comm | 0.038362 | 0.038362 | 0.038362 | 0.0 | 3.60 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.09 Other | | 0.1004 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62546 ave 62546 max 62546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62546 Ave neighs/atom = 539.19 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 : 89243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89243 -2001.0542 -2001.0542 -121.68462 82.334721 -125.46902 -321.91956 -2001.0542 0 89300 -2001.0542 -2001.0542 -2.5138428 -4.197128 -0.26577987 -3.0786206 -2001.0542 0 89400 -2001.0542 -2001.0542 0.19990394 0.66632916 0.1282261 -0.19484343 -2001.0542 0 89500 -2001.0542 -2001.0542 -0.00059118838 0.00038669033 0.002395355 -0.0045556105 -2001.0542 0 89600 -2001.0542 -2001.0542 -0.002400841 -0.00070705983 -0.0034363954 -0.0030590678 -2001.0542 0 89700 -2001.0542 -2001.0542 7.0843337e-08 1.2194795e-07 1.378485e-08 7.6797215e-08 -2001.0542 0 89764 -2001.0542 -2001.0542 3.2954994e-08 1.2851981e-07 -3.9455884e-08 9.8010559e-09 -2001.0542 0 Loop time of 1.01891 on 1 procs for 521 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 = -2001.05417463 -2001.05419517 -2001.05419517 Force two-norm initial, final = 0.267589 9.98015e-11 Force max component initial, final = 0.231458 9.24041e-11 Final line search alpha, max atom move = 1 9.24041e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82186 | 0.82186 | 0.82186 | 0.0 | 80.66 Neigh | 0.056088 | 0.056088 | 0.056088 | 0.0 | 5.50 Comm | 0.040091 | 0.040091 | 0.040091 | 0.0 | 3.93 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.09 Other | | 0.09973 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 89764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89764 -2001.076 -2001.076 -155.62594 105.77509 -160.77933 -411.87358 -2001.076 0 89800 -2001.076 -2001.076 0.73021361 -0.56972818 9.2674355 -6.5070665 -2001.076 0 89900 -2001.076 -2001.076 -0.47369582 0.067556629 -1.6646687 0.17602456 -2001.076 0 90000 -2001.076 -2001.076 -0.43663584 -0.3455754 -0.54310406 -0.42122807 -2001.076 0 90100 -2001.076 -2001.076 -0.45056601 -0.59327303 -0.40958149 -0.34884352 -2001.076 0 90200 -2001.076 -2001.076 -0.00044099752 0.0001662716 -0.00049107985 -0.0009981843 -2001.076 0 90300 -2001.076 -2001.076 6.7333193e-09 -4.9605682e-06 -7.8319846e-06 1.2812753e-05 -2001.076 0 90400 -2001.076 -2001.076 -1.8780073e-07 -5.7035829e-08 1.0073369e-07 -6.0710004e-07 -2001.076 0 90452 -2001.076 -2001.076 1.7458692e-08 1.8867144e-08 -1.2462173e-08 4.5971105e-08 -2001.076 0 Loop time of 1.28466 on 1 procs for 688 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 = -2001.07595561 -2001.07598929 -2001.07598929 Force two-norm initial, final = 0.342515 5.76304e-11 Force max component initial, final = 0.296132 3.30527e-11 Final line search alpha, max atom move = 1 3.30527e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0157 | 1.0157 | 1.0157 | 0.0 | 79.06 Neigh | 0.059813 | 0.059813 | 0.059813 | 0.0 | 4.66 Comm | 0.063209 | 0.063209 | 0.063209 | 0.0 | 4.92 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.03 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.09 Other | | 0.1444 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 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 : 90452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90452 -2001.1024 -2001.1024 -189.37019 129.26992 -196.09141 -501.28908 -2001.1024 0 90500 -2001.1025 -2001.1025 0.49491135 1.6007973 -5.446012 5.3299487 -2001.1025 0 90600 -2001.1025 -2001.1025 1.3892075 3.5388054 0.58918112 0.039636029 -2001.1025 0 90700 -2001.1025 -2001.1025 0.34065516 0.7207932 -0.045405608 0.34657789 -2001.1025 0 90800 -2001.1025 -2001.1025 0.17482493 0.047621455 0.19180493 0.2850484 -2001.1025 0 90900 -2001.1025 -2001.1025 9.9572062e-06 -0.00032294012 0.00046865961 -0.00011584787 -2001.1025 0 91000 -2001.1025 -2001.1025 -6.4391833e-08 -1.6543599e-07 -3.8090535e-08 1.0351024e-08 -2001.1025 0 91080 -2001.1025 -2001.1025 1.9696068e-08 -5.2575649e-08 -2.2601437e-09 1.13924e-07 -2001.1025 0 Loop time of 1.4895 on 1 procs for 628 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.10244376 -2001.10249373 -2001.10249373 Force two-norm initial, final = 0.417078 1.22552e-10 Force max component initial, final = 0.360418 8.19095e-11 Final line search alpha, max atom move = 1 8.19095e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1499 | 1.1499 | 1.1499 | 0.0 | 77.20 Neigh | 0.076209 | 0.076209 | 0.076209 | 0.0 | 5.12 Comm | 0.073212 | 0.073212 | 0.073212 | 0.0 | 4.92 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.07 Other | | 0.1889 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62578 ave 62578 max 62578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62578 Ave neighs/atom = 539.466 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 : 91080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91080 -2001.1336 -2001.1336 -222.87552 152.83505 -231.40989 -590.05171 -2001.1336 0 91100 -2001.1337 -2001.1337 -113.21441 -126.58625 -80.880729 -132.17626 -2001.1337 0 91200 -2001.1337 -2001.1337 -2.2998412 -2.2377419 -1.7571629 -2.9046188 -2001.1337 0 91298 -2001.1337 -2001.1337 0.0087608232 0.034145289 -0.039760483 0.031897664 -2001.1337 0 Loop time of 0.479653 on 1 procs for 218 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.13361356 -2001.13368287 -2001.13368287 Force two-norm initial, final = 0.491203 5.53623e-05 Force max component initial, final = 0.424233 2.85866e-05 Final line search alpha, max atom move = 1 2.85866e-05 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32863 | 0.32863 | 0.32863 | 0.0 | 68.51 Neigh | 0.082228 | 0.082228 | 0.082228 | 0.0 | 17.14 Comm | 0.02237 | 0.02237 | 0.02237 | 0.0 | 4.66 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.01 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.11 Other | | 0.04585 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 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 : 91298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91298 -2001.1694 -2001.1694 -256.08966 176.52075 -266.77867 -678.01107 -2001.1694 0 91300 -2001.1694 -2001.1694 -123.01201 -232.82985 -135.96076 -0.24542874 -2001.1694 0 91400 -2001.1695 -2001.1695 3.6634755 5.3648703 1.5537968 4.0717596 -2001.1695 0 91500 -2001.1695 -2001.1695 -0.13043206 -0.14961569 -0.032595526 -0.20908495 -2001.1695 0 91600 -2001.1695 -2001.1695 -0.00068382884 0.0017266989 -0.0015141098 -0.0022640756 -2001.1695 0 91700 -2001.1695 -2001.1695 -1.4077678e-05 -5.2157987e-06 -1.7229333e-05 -1.9787903e-05 -2001.1695 0 91748 -2001.1695 -2001.1695 4.2479677e-08 2.8861531e-07 -1.2188598e-07 -3.9290296e-08 -2001.1695 0 Loop time of 0.984504 on 1 procs for 450 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 = -2001.16943415 -2001.16952574 -2001.16952574 Force two-norm initial, final = 0.564804 2.40474e-10 Force max component initial, final = 0.487468 2.07502e-10 Final line search alpha, max atom move = 1 2.07502e-10 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78006 | 0.78006 | 0.78006 | 0.0 | 79.23 Neigh | 0.07109 | 0.07109 | 0.07109 | 0.0 | 7.22 Comm | 0.04965 | 0.04965 | 0.04965 | 0.0 | 5.04 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.08 Other | | 0.08278 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91748 -2001.2099 -2001.2099 -288.99194 200.23987 -302.08018 -765.13551 -2001.2099 0 91800 -2001.21 -2001.21 -37.619955 -100.90435 -27.680912 15.725394 -2001.21 0 91900 -2001.21 -2001.21 -0.096114951 0.064985522 4.275334 -4.6286644 -2001.21 0 92000 -2001.21 -2001.21 -0.1445958 -0.064883546 -0.040676672 -0.32822718 -2001.21 0 92100 -2001.21 -2001.21 -0.020380011 0.0037300383 -0.029343925 -0.035526146 -2001.21 0 92200 -2001.21 -2001.21 1.4315445e-05 1.3228257e-05 1.4369754e-05 1.5348324e-05 -2001.21 0 92300 -2001.21 -2001.21 -2.2801802e-08 -5.3313104e-08 -4.1254645e-08 2.6162342e-08 -2001.21 0 92323 -2001.21 -2001.21 9.0355647e-08 1.5112506e-07 1.3542248e-07 -1.5480601e-08 -2001.21 0 Loop time of 1.15781 on 1 procs for 575 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 = -2001.20986875 -2001.20998558 -2001.20998558 Force two-norm initial, final = 0.637824 1.60375e-10 Force max component initial, final = 0.550101 1.08651e-10 Final line search alpha, max atom move = 1 1.08651e-10 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91984 | 0.91984 | 0.91984 | 0.0 | 79.45 Neigh | 0.084301 | 0.084301 | 0.084301 | 0.0 | 7.28 Comm | 0.044815 | 0.044815 | 0.044815 | 0.0 | 3.87 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.09 Other | | 0.1075 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 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 : 92323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92323 -2001.2549 -2001.2549 -321.50806 224.11155 -337.43625 -851.19949 -2001.2549 0 92400 -2001.255 -2001.255 0.0064253588 -12.765743 -0.28375109 13.06877 -2001.255 0 92500 -2001.255 -2001.255 -1.2811052 -2.278745 -1.0564208 -0.50814981 -2001.255 0 92600 -2001.255 -2001.255 0.038112276 -0.018154897 -0.092047718 0.22453944 -2001.255 0 92700 -2001.255 -2001.255 -3.1630028e-05 0.0005633464 -0.00058678907 -7.1447424e-05 -2001.255 0 92800 -2001.255 -2001.255 -1.530245e-06 -1.306167e-06 -1.9023096e-06 -1.3822582e-06 -2001.255 0 92900 -2001.255 -2001.255 -2.6234876e-07 -4.6164285e-08 -4.2571397e-07 -3.1516803e-07 -2001.255 0 92913 -2001.255 -2001.255 8.4945404e-08 7.7637753e-08 1.3002942e-07 4.7169036e-08 -2001.255 0 Loop time of 1.19528 on 1 procs for 590 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 = -2001.25487469 -2001.25501946 -2001.25501946 Force two-norm initial, final = 0.71015 1.62371e-10 Force max component initial, final = 0.611969 9.34833e-11 Final line search alpha, max atom move = 1 9.34833e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91064 | 0.91064 | 0.91064 | 0.0 | 76.19 Neigh | 0.124 | 0.124 | 0.124 | 0.0 | 10.37 Comm | 0.048049 | 0.048049 | 0.048049 | 0.0 | 4.02 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.02 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.09 Other | | 0.1113 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 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 : 92913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92913 -2001.3044 -2001.3044 -398.71185 150.73384 -382.9042 -963.96518 -2001.3044 0 93000 -2001.3046 -2001.3046 -58.902313 -55.089633 9.9217085 -131.53901 -2001.3046 0 93100 -2001.3046 -2001.3046 -0.60599236 0.55004785 -0.54729092 -1.820734 -2001.3046 0 93200 -2001.3046 -2001.3046 0.71049832 0.43236221 0.71977169 0.97936104 -2001.3046 0 93300 -2001.3046 -2001.3046 -0.10323313 -0.06614185 -0.21226153 -0.031295998 -2001.3046 0 93400 -2001.3046 -2001.3046 -1.4662158e-05 -1.9712973e-05 -9.0507673e-06 -1.5222735e-05 -2001.3046 0 93487 -2001.3046 -2001.3046 1.7676235e-08 9.4382604e-08 5.528011e-08 -9.663401e-08 -2001.3046 0 Loop time of 1.16897 on 1 procs for 574 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 = -2001.30441204 -2001.30459255 -2001.30459255 Force two-norm initial, final = 0.789383 2.33386e-10 Force max component initial, final = 0.693031 6.94739e-11 Final line search alpha, max atom move = 1 6.94739e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86182 | 0.86182 | 0.86182 | 0.0 | 73.72 Neigh | 0.077083 | 0.077083 | 0.077083 | 0.0 | 6.59 Comm | 0.075613 | 0.075613 | 0.075613 | 0.0 | 6.47 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.02 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.08 Other | | 0.1532 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93487 -2001.3586 -2001.3586 -430.9236 220.83845 -431.20797 -1082.4013 -2001.3586 0 93500 -2001.3588 -2001.3588 -41.416654 -36.520035 -49.525073 -38.204853 -2001.3588 0 93600 -2001.3588 -2001.3588 2.5399232 -8.3517488 13.743481 2.2280377 -2001.3588 0 93700 -2001.3588 -2001.3588 0.027609746 -0.68117727 0.6925539 0.071452598 -2001.3588 0 93716 -2001.3588 -2001.3588 -0.18145757 -0.21386131 -0.26506511 -0.06544628 -2001.3588 0 Loop time of 0.511159 on 1 procs for 229 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 = -2001.35863153 -2001.3588489 -2001.3588489 Force two-norm initial, final = 0.890484 0.000260611 Force max component initial, final = 0.778164 0.000190558 Final line search alpha, max atom move = 1 0.000190558 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34347 | 0.34347 | 0.34347 | 0.0 | 67.19 Neigh | 0.10556 | 0.10556 | 0.10556 | 0.0 | 20.65 Comm | 0.021443 | 0.021443 | 0.021443 | 0.0 | 4.20 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.07 Other | | 0.04025 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62594 ave 62594 max 62594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62594 Ave neighs/atom = 539.603 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 : 93716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93716 -2001.4174 -2001.4174 -372.44381 420.2214 -441.77203 -1095.7808 -2001.4174 0 93800 -2001.4176 -2001.4176 10.802394 70.077122 -42.975647 5.3057075 -2001.4176 0 93900 -2001.4177 -2001.4177 -1.0595083 -0.40436955 -1.7760213 -0.99813406 -2001.4177 0 94000 -2001.4177 -2001.4177 -0.00063573099 -0.0088029304 -0.00015574016 0.0070514776 -2001.4177 0 94100 -2001.4177 -2001.4177 -5.4427132e-05 -5.3557563e-05 -5.1830099e-05 -5.7893735e-05 -2001.4177 0 94200 -2001.4177 -2001.4177 -3.0958009e-08 -1.6763119e-07 9.6314079e-08 -2.1556914e-08 -2001.4177 0 94208 -2001.4177 -2001.4177 -4.2863654e-08 4.9569198e-08 2.9882121e-08 -2.0804228e-07 -2001.4177 0 Loop time of 0.933003 on 1 procs for 492 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 = -2001.41740925 -2001.41765053 -2001.41765053 Force two-norm initial, final = 0.942045 1.5897e-10 Force max component initial, final = 0.787767 1.49564e-10 Final line search alpha, max atom move = 1 1.49564e-10 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71957 | 0.71957 | 0.71957 | 0.0 | 77.12 Neigh | 0.089329 | 0.089329 | 0.089329 | 0.0 | 9.57 Comm | 0.035808 | 0.035808 | 0.035808 | 0.0 | 3.84 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.07 Other | | 0.08747 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62579 ave 62579 max 62579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62579 Ave neighs/atom = 539.474 Neighbor list builds = 76 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94208 -2001.4805 -2001.4805 -447.83062 319.25729 -479.41318 -1183.336 -2001.4805 0 94300 -2001.4808 -2001.4808 -64.348855 0.39903142 -99.711366 -93.73423 -2001.4808 0 94400 -2001.4808 -2001.4808 0.93708939 0.79210294 1.0861257 0.93303953 -2001.4808 0 94500 -2001.4808 -2001.4808 -0.00016049669 0.00038100235 -0.00053095743 -0.00033153499 -2001.4808 0 94600 -2001.4808 -2001.4808 3.5066258e-07 1.2698845e-06 -7.0445984e-07 4.8656314e-07 -2001.4808 0 94700 -2001.4808 -2001.4808 -2.1363845e-07 -1.1832894e-07 -3.7340233e-07 -1.4918408e-07 -2001.4808 0 94714 -2001.4808 -2001.4808 -2.5324322e-08 1.557991e-07 -1.9338871e-07 -3.8383359e-08 -2001.4808 0 Loop time of 1.06658 on 1 procs for 506 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.48051478 -2001.48079585 -2001.48079585 Force two-norm initial, final = 0.991174 1.90469e-10 Force max component initial, final = 0.850696 1.39024e-10 Final line search alpha, max atom move = 1 1.39024e-10 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78893 | 0.78893 | 0.78893 | 0.0 | 73.97 Neigh | 0.13904 | 0.13904 | 0.13904 | 0.0 | 13.04 Comm | 0.041584 | 0.041584 | 0.041584 | 0.0 | 3.90 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.08 Other | | 0.09599 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62579 ave 62579 max 62579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62579 Ave neighs/atom = 539.474 Neighbor list builds = 95 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94714 -2001.5479 -2001.5479 -477.60875 343.97316 -514.81796 -1261.9814 -2001.5479 0 94800 -2001.5482 -2001.5482 -22.528316 -14.295098 -67.243279 13.953431 -2001.5482 0 94900 -2001.5482 -2001.5482 -4.0348365 -7.494889 0.96091123 -5.5705316 -2001.5482 0 95000 -2001.5482 -2001.5482 -0.18282264 -0.25014582 -0.16371609 -0.13460602 -2001.5482 0 95100 -2001.5482 -2001.5482 -0.0058100701 -0.0065939513 -0.0037124692 -0.0071237897 -2001.5482 0 95200 -2001.5482 -2001.5482 3.2134405e-05 -0.00060593313 -0.00104068 0.0017430164 -2001.5482 0 95300 -2001.5482 -2001.5482 2.1683049e-05 2.3256207e-05 2.1150701e-05 2.064224e-05 -2001.5482 0 95400 -2001.5482 -2001.5482 1.3518091e-06 -3.1346314e-06 5.6793512e-06 1.5107075e-06 -2001.5482 0 95500 -2001.5482 -2001.5482 -1.7067534e-08 -4.7146418e-07 2.2080318e-07 1.994584e-07 -2001.5482 0 95589 -2001.5482 -2001.5482 3.1174486e-08 1.3018906e-07 1.1720126e-08 -4.8385732e-08 -2001.5482 0 Loop time of 1.77749 on 1 procs for 875 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 = -2001.54786863 -2001.54819476 -2001.54819476 Force two-norm initial, final = 1.05857 1.04989e-10 Force max component initial, final = 0.907214 9.35874e-11 Final line search alpha, max atom move = 1 9.35874e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4037 | 1.4037 | 1.4037 | 0.0 | 78.97 Neigh | 0.11592 | 0.11592 | 0.11592 | 0.0 | 6.52 Comm | 0.079619 | 0.079619 | 0.079619 | 0.0 | 4.48 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.02 Modify | 0.0015109 | 0.0015109 | 0.0015109 | 0.0 | 0.08 Other | | 0.1764 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62595 ave 62595 max 62595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62595 Ave neighs/atom = 539.612 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 : 95589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95589 -2001.6196 -2001.6196 -552.37823 305.09673 -560.56522 -1401.6662 -2001.6196 0 95600 -2001.6199 -2001.6199 -49.350543 457.36293 -508.38626 -97.028301 -2001.6199 0 95700 -2001.62 -2001.62 1.7342313 -11.468766 20.664427 -3.9929671 -2001.62 0 95800 -2001.62 -2001.62 0.0017847713 3.1396745 5.2479243 -8.3822445 -2001.62 0 95900 -2001.62 -2001.62 -0.14447749 -0.43143764 0.048904874 -0.050899707 -2001.62 0 96000 -2001.62 -2001.62 0.0099849742 0.049693497 -0.0060165302 -0.013722044 -2001.62 0 96100 -2001.62 -2001.62 2.1094269e-06 9.6892112e-06 9.9499062e-06 -1.3310837e-05 -2001.62 0 96196 -2001.62 -2001.62 -2.0878899e-08 -8.6577554e-08 -1.1188519e-08 3.5129376e-08 -2001.62 0 Loop time of 1.25276 on 1 procs for 607 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 = -2001.61959935 -2001.61997215 -2001.61997215 Force two-norm initial, final = 1.15666 9.37558e-11 Force max component initial, final = 1.00761 6.22352e-11 Final line search alpha, max atom move = 1 6.22352e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93482 | 0.93482 | 0.93482 | 0.0 | 74.62 Neigh | 0.14104 | 0.14104 | 0.14104 | 0.0 | 11.26 Comm | 0.061354 | 0.061354 | 0.061354 | 0.0 | 4.90 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.09 Other | | 0.1142 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62587 ave 62587 max 62587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62587 Ave neighs/atom = 539.543 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 : 96196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96196 -2001.6954 -2001.6954 -513.13728 447.22811 -585.95223 -1400.6877 -2001.6954 0 96200 -2001.6957 -2001.6957 -18.141033 770.50757 559.83788 -1384.7685 -2001.6957 0 96300 -2001.6958 -2001.6958 -7.0434423 -8.683011 -5.0963867 -7.3509291 -2001.6958 0 96400 -2001.6958 -2001.6958 -0.28690346 -0.085192239 -0.40530928 -0.37020886 -2001.6958 0 96500 -2001.6958 -2001.6958 0.059074224 -0.010290027 -0.034470843 0.22198354 -2001.6958 0 96600 -2001.6958 -2001.6958 0.0019769216 0.0031452693 0.00074986606 0.0020356294 -2001.6958 0 96700 -2001.6958 -2001.6958 -5.1061161e-08 9.7296708e-08 -2.2847589e-07 -2.2004306e-08 -2001.6958 0 96800 -2001.6958 -2001.6958 1.4630541e-08 3.3352359e-08 1.2917217e-08 -2.3779535e-09 -2001.6958 0 96805 -2001.6958 -2001.6958 -7.9504601e-08 8.1642071e-08 -1.1620194e-07 -2.0395394e-07 -2001.6958 0 Loop time of 1.73068 on 1 procs for 609 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 = -2001.6954426 -2001.69584206 -2001.69584206 Force two-norm initial, final = 1.19124 1.94459e-10 Force max component initial, final = 1.00688 1.46612e-10 Final line search alpha, max atom move = 1 1.46612e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4044 | 1.4044 | 1.4044 | 0.0 | 81.15 Neigh | 0.085196 | 0.085196 | 0.085196 | 0.0 | 4.92 Comm | 0.043264 | 0.043264 | 0.043264 | 0.0 | 2.50 Output | 0.0029373 | 0.0029373 | 0.0029373 | 0.0 | 0.17 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.06 Other | | 0.1939 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62587 ave 62587 max 62587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62587 Ave neighs/atom = 539.543 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 : 96805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96805 -2001.7752 -2001.7752 -563.02615 418.66999 -621.24701 -1486.5014 -2001.7752 0 96900 -2001.7757 -2001.7757 -21.457311 0.74970238 -21.317556 -43.804081 -2001.7757 0 97000 -2001.7757 -2001.7757 0.0021459806 -0.10216709 -0.22210268 0.33070771 -2001.7757 0 97100 -2001.7757 -2001.7757 0.0001694851 -0.00010260034 0.00060196278 9.0928452e-06 -2001.7757 0 97114 -2001.7757 -2001.7757 3.127601e-05 -6.6351529e-06 0.00013619951 -3.5736329e-05 -2001.7757 0 Loop time of 0.60309 on 1 procs for 309 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 = -2001.77522971 -2001.77567569 -2001.77567569 Force two-norm initial, final = 1.25306 2.98427e-07 Force max component initial, final = 1.06854 9.79016e-08 Final line search alpha, max atom move = 1 9.79016e-08 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43622 | 0.43622 | 0.43622 | 0.0 | 72.33 Neigh | 0.087194 | 0.087194 | 0.087194 | 0.0 | 14.46 Comm | 0.025604 | 0.025604 | 0.025604 | 0.0 | 4.25 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.08 Other | | 0.05351 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62587 ave 62587 max 62587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62587 Ave neighs/atom = 539.543 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 : 97114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97114 -2001.8589 -2001.8589 -544.38509 517.71095 -656.50925 -1494.357 -2001.8589 0 97200 -2001.8594 -2001.8594 -51.865498 -79.256705 -47.754616 -28.585172 -2001.8594 0 97300 -2001.8594 -2001.8594 -0.41818219 -0.62719691 -0.23838254 -0.38896712 -2001.8594 0 97400 -2001.8594 -2001.8594 -0.033938376 0.12098389 -0.19703946 -0.02575956 -2001.8594 0 97497 -2001.8594 -2001.8594 0.049991071 0.041577641 0.063066047 0.045329525 -2001.8594 0 Loop time of 0.782447 on 1 procs for 383 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 = -2001.85889158 -2001.85936841 -2001.85936841 Force two-norm initial, final = 1.29067 6.347e-05 Force max component initial, final = 1.07415 4.53314e-05 Final line search alpha, max atom move = 1 4.53314e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62002 | 0.62002 | 0.62002 | 0.0 | 79.24 Neigh | 0.074267 | 0.074267 | 0.074267 | 0.0 | 9.49 Comm | 0.026031 | 0.026031 | 0.026031 | 0.0 | 3.33 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.05 Other | | 0.06164 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62571 ave 62571 max 62571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62571 Ave neighs/atom = 539.405 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 : 97497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97497 -2001.9462 -2001.9462 -614.63209 469.88025 -691.49651 -1622.28 -2001.9462 0 97500 -2001.9463 -2001.9463 230.52827 -1259.0786 973.53455 977.12888 -2001.9463 0 97600 -2001.9468 -2001.9468 3.5778351 -2.8326628 6.9636536 6.6025145 -2001.9468 0 97700 -2001.9468 -2001.9468 -4.6249688 4.4634667 -10.023182 -8.3151908 -2001.9468 0 97800 -2001.9468 -2001.9468 -0.0002024257 -0.00088852432 -0.0009523865 0.0012336337 -2001.9468 0 97900 -2001.9468 -2001.9468 -2.2987163e-05 -2.3463719e-05 -1.9897111e-05 -2.5600658e-05 -2001.9468 0 97930 -2001.9468 -2001.9468 2.0141742e-07 2.8738526e-07 1.1259611e-07 2.0427089e-07 -2001.9468 0 Loop time of 0.831465 on 1 procs for 433 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 = -2001.94623296 -2001.94676606 -2001.94676606 Force two-norm initial, final = 1.37338 2.85619e-10 Force max component initial, final = 1.16607 2.0656e-10 Final line search alpha, max atom move = 1 2.0656e-10 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62004 | 0.62004 | 0.62004 | 0.0 | 74.57 Neigh | 0.10123 | 0.10123 | 0.10123 | 0.0 | 12.18 Comm | 0.033739 | 0.033739 | 0.033739 | 0.0 | 4.06 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0018661 | 0.0018661 | 0.0018661 | 0.0 | 0.22 Other | | 0.07444 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62587 ave 62587 max 62587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62587 Ave neighs/atom = 539.543 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 : 97930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97930 -2002.0371 -2002.0371 -638.61264 496.0698 -726.6029 -1685.3048 -2002.0371 0 98000 -2002.0377 -2002.0377 -81.010826 -125.61144 -172.65863 55.237591 -2002.0377 0 98100 -2002.0377 -2002.0377 0.58001213 0.98225383 0.14892589 0.60885669 -2002.0377 0 98200 -2002.0377 -2002.0377 -0.053927855 0.14228389 -0.059066927 -0.24500053 -2002.0377 0 98300 -2002.0377 -2002.0377 0.0021715366 0.12678717 -0.017759185 -0.10251338 -2002.0377 0 98324 -2002.0377 -2002.0377 -0.00029462355 -0.00066935408 -0.00034010429 0.00012558772 -2002.0377 0 Loop time of 0.768036 on 1 procs for 394 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.03708534 -2002.03766186 -2002.03766186 Force two-norm initial, final = 1.43038 5.6751e-07 Force max component initial, final = 1.21134 4.81088e-07 Final line search alpha, max atom move = 1 4.81088e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55188 | 0.55188 | 0.55188 | 0.0 | 71.86 Neigh | 0.11296 | 0.11296 | 0.11296 | 0.0 | 14.71 Comm | 0.030742 | 0.030742 | 0.030742 | 0.0 | 4.00 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.06 Other | | 0.07188 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62587 ave 62587 max 62587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62587 Ave neighs/atom = 539.543 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 : 98324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98324 -2002.1313 -2002.1313 -661.20274 522.59898 -761.49 -1744.7172 -2002.1313 0 98400 -2002.1319 -2002.1319 -6.9306507 -7.6077084 -2.9118198 -10.272424 -2002.1319 0 98500 -2002.1319 -2002.1319 -0.3196764 -1.8227313 1.687863 -0.82416092 -2002.1319 0 98600 -2002.1319 -2002.1319 0.082428928 0.14239369 0.086002396 0.018890704 -2002.1319 0 98700 -2002.1319 -2002.1319 1.0066572e-05 -0.00072363769 -0.00023992361 0.00099376101 -2002.1319 0 98796 -2002.1319 -2002.1319 -1.0829148e-06 -9.7969285e-07 -1.1209358e-06 -1.1481156e-06 -2002.1319 0 Loop time of 0.833841 on 1 procs for 472 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.13125831 -2002.13187755 -2002.13187755 Force two-norm initial, final = 1.48497 1.35369e-09 Force max component initial, final = 1.25401 8.25206e-10 Final line search alpha, max atom move = 1 8.25206e-10 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65317 | 0.65317 | 0.65317 | 0.0 | 78.33 Neigh | 0.06528 | 0.06528 | 0.06528 | 0.0 | 7.83 Comm | 0.031331 | 0.031331 | 0.031331 | 0.0 | 3.76 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.06 Other | | 0.08342 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62587 ave 62587 max 62587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62587 Ave neighs/atom = 539.543 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 : 98796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98796 -2002.2286 -2002.2286 -682.32479 549.43892 -796.17944 -1800.2338 -2002.2286 0 98800 -2002.2289 -2002.2289 -256.04687 766.86748 512.29405 -2047.3022 -2002.2289 0 98900 -2002.2292 -2002.2292 -9.8233793 -2.3986948 -4.0493929 -23.02205 -2002.2292 0 99000 -2002.2292 -2002.2292 -0.75100764 -2.7094211 -0.23479025 0.69118839 -2002.2292 0 99100 -2002.2292 -2002.2292 -0.0017443049 -0.0033631726 -0.0017261498 -0.00014359236 -2002.2292 0 99200 -2002.2292 -2002.2292 5.7497986e-08 1.0038662e-05 -1.4319156e-05 4.4529888e-06 -2002.2292 0 99280 -2002.2292 -2002.2292 3.9314336e-08 1.1437627e-07 2.1521744e-08 -1.7955009e-08 -2002.2292 0 Loop time of 0.887806 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 = -2002.22855525 -2002.22921604 -2002.22921604 Force two-norm initial, final = 1.53697 1.18742e-10 Force max component initial, final = 1.29387 8.22007e-11 Final line search alpha, max atom move = 1 8.22007e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67282 | 0.67282 | 0.67282 | 0.0 | 75.78 Neigh | 0.092358 | 0.092358 | 0.092358 | 0.0 | 10.40 Comm | 0.035733 | 0.035733 | 0.035733 | 0.0 | 4.02 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.08 Other | | 0.08606 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62587 ave 62587 max 62587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62587 Ave neighs/atom = 539.543 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 : 99280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99280 -2002.3288 -2002.3288 -701.84361 576.59672 -830.62595 -1851.5016 -2002.3288 0 99300 -2002.3294 -2002.3294 -148.64077 -463.54864 -118.40125 136.02758 -2002.3294 0 99400 -2002.3295 -2002.3295 -11.185695 -43.938902 14.213093 -3.8312743 -2002.3295 0 99500 -2002.3295 -2002.3295 0.0047578793 0.092921661 -0.046621643 -0.03202638 -2002.3295 0 99600 -2002.3295 -2002.3295 -6.0636301e-05 -0.0026231163 0.0011167436 0.0013244638 -2002.3295 0 99681 -2002.3295 -2002.3295 1.6400219e-06 -1.7417526e-05 -2.2823956e-05 4.5161548e-05 -2002.3295 0 Loop time of 0.734001 on 1 procs for 401 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.32875923 -2002.32945986 -2002.32945986 Force two-norm initial, final = 1.58614 4.24402e-08 Force max component initial, final = 1.33067 3.24577e-08 Final line search alpha, max atom move = 1 3.24577e-08 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56039 | 0.56039 | 0.56039 | 0.0 | 76.35 Neigh | 0.072209 | 0.072209 | 0.072209 | 0.0 | 9.84 Comm | 0.029178 | 0.029178 | 0.029178 | 0.0 | 3.98 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.08 Other | | 0.07151 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62603 ave 62603 max 62603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62603 Ave neighs/atom = 539.681 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 : 99681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99681 -2002.4316 -2002.4316 -764.72673 587.12215 -955.61676 -1925.6856 -2002.4316 0 99700 -2002.4323 -2002.4323 355.17851 295.47319 235.12366 534.93868 -2002.4323 0 99800 -2002.4324 -2002.4324 2.9431803 0.95682163 6.3433055 1.5294136 -2002.4324 0 99900 -2002.4324 -2002.4324 0.21124982 0.4522933 0.14896687 0.032489297 -2002.4324 0 100000 -2002.4324 -2002.4324 0.044508978 0.099226649 -0.018341098 0.052641384 -2002.4324 0 100100 -2002.4324 -2002.4324 0.00014735356 0.00012894907 0.00017431217 0.00013879946 -2002.4324 0 100200 -2002.4324 -2002.4324 7.3181132e-08 1.7471864e-07 -6.1968356e-08 1.0679311e-07 -2002.4324 0 100224 -2002.4324 -2002.4324 1.3651155e-07 8.8030497e-08 3.333389e-07 -1.1834734e-08 -2002.4324 0 Loop time of 0.964442 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 = -2002.43163371 -2002.43238349 -2002.43238349 Force two-norm initial, final = 1.67192 2.60451e-10 Force max component initial, final = 1.38394 2.39556e-10 Final line search alpha, max atom move = 1 2.39556e-10 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74094 | 0.74094 | 0.74094 | 0.0 | 76.83 Neigh | 0.091325 | 0.091325 | 0.091325 | 0.0 | 9.47 Comm | 0.038056 | 0.038056 | 0.038056 | 0.0 | 3.95 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.07 Other | | 0.09319 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62603 ave 62603 max 62603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62603 Ave neighs/atom = 539.681 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 : 100224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100224 -2002.537 -2002.537 -735.70637 632.03567 -899.07636 -1940.0784 -2002.537 0 100300 -2002.5377 -2002.5377 61.884923 41.195695 107.43576 37.02331 -2002.5377 0 100400 -2002.5378 -2002.5378 -18.829571 -8.0142387 -58.328213 9.8537387 -2002.5378 0 100500 -2002.5378 -2002.5378 -0.0041575422 -0.0043646533 -0.0038186315 -0.0042893418 -2002.5378 0 100600 -2002.5378 -2002.5378 -4.3439819e-06 -1.7761939e-05 -0.00019247578 0.00019720577 -2002.5378 0 100643 -2002.5378 -2002.5378 -1.6993096e-07 -9.9695279e-07 -4.8674487e-07 9.739048e-07 -2002.5378 0 Loop time of 0.789903 on 1 procs for 419 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 = -2002.53698891 -2002.53776198 -2002.53776198 Force two-norm initial, final = 1.67542 1.86495e-09 Force max component initial, final = 1.39423 7.1642e-10 Final line search alpha, max atom move = 1 7.1642e-10 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58116 | 0.58116 | 0.58116 | 0.0 | 73.57 Neigh | 0.10161 | 0.10161 | 0.10161 | 0.0 | 12.86 Comm | 0.032054 | 0.032054 | 0.032054 | 0.0 | 4.06 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.07 Other | | 0.07443 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62603 ave 62603 max 62603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62603 Ave neighs/atom = 539.681 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 : 100643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100643 -2002.6445 -2002.6445 -749.50123 660.18517 -932.45289 -1976.236 -2002.6445 0 100700 -2002.6452 -2002.6452 -105.671 -5.6297758 -83.749549 -227.63366 -2002.6452 0 100800 -2002.6453 -2002.6453 -0.12673243 -0.26675303 0.59236083 -0.70580508 -2002.6453 0 100900 -2002.6453 -2002.6453 -0.003313923 0.00071433837 -0.0086380554 -0.002018052 -2002.6453 0 101000 -2002.6453 -2002.6453 -9.1223199e-07 1.1814527e-05 -8.6465518e-05 7.1914294e-05 -2002.6453 0 101059 -2002.6453 -2002.6453 5.3749871e-07 4.3686083e-07 9.342379e-07 2.4139739e-07 -2002.6453 0 Loop time of 0.77845 on 1 procs for 416 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.64445076 -2002.6452551 -2002.6452551 Force two-norm initial, final = 1.71461 1.19533e-09 Force max component initial, final = 1.42017 6.7135e-10 Final line search alpha, max atom move = 1 6.7135e-10 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58315 | 0.58315 | 0.58315 | 0.0 | 74.91 Neigh | 0.088895 | 0.088895 | 0.088895 | 0.0 | 11.42 Comm | 0.031196 | 0.031196 | 0.031196 | 0.0 | 4.01 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.08 Other | | 0.07446 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62603 ave 62603 max 62603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62603 Ave neighs/atom = 539.681 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 : 101059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101059 -2002.7537 -2002.7537 -761.04763 688.66512 -965.331 -2006.477 -2002.7537 0 101100 -2002.7545 -2002.7545 -43.623763 -157.92472 -63.310193 90.363624 -2002.7545 0 101200 -2002.7545 -2002.7545 0.30876239 -1.1422626 8.5893469 -6.520797 -2002.7545 0 101300 -2002.7545 -2002.7545 0.009567101 0.01958405 0.0093463517 -0.00022909868 -2002.7545 0 101400 -2002.7545 -2002.7545 -0.00018490727 0.00027335496 -0.00092744806 9.9371293e-05 -2002.7545 0 101426 -2002.7545 -2002.7545 8.8654329e-07 -4.3509277e-06 4.5192546e-06 2.4913029e-06 -2002.7545 0 Loop time of 0.662315 on 1 procs for 367 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 = -2002.75371572 -2002.75454724 -2002.75454724 Force two-norm initial, final = 1.74991 1.32939e-07 Force max component initial, final = 1.44185 3.07095e-08 Final line search alpha, max atom move = 1 3.07095e-08 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50614 | 0.50614 | 0.50614 | 0.0 | 76.42 Neigh | 0.066278 | 0.066278 | 0.066278 | 0.0 | 10.01 Comm | 0.025964 | 0.025964 | 0.025964 | 0.0 | 3.92 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.08 Other | | 0.06332 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62603 ave 62603 max 62603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62603 Ave neighs/atom = 539.681 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 : 101426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101426 -2002.8644 -2002.8644 -770.15849 717.46976 -997.6269 -2030.3183 -2002.8644 0 101500 -2002.8653 -2002.8653 12.191822 9.183061 14.729602 12.662802 -2002.8653 0 101600 -2002.8653 -2002.8653 0.50198865 -1.4484971 1.3211781 1.6332849 -2002.8653 0 101692 -2002.8653 -2002.8653 0.0017140631 0.085880901 -0.043071173 -0.037667538 -2002.8653 0 Loop time of 0.526134 on 1 procs for 266 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 = -2002.86444 -2002.86529396 -2002.86529396 Force two-norm initial, final = 1.78104 7.79256e-05 Force max component initial, final = 1.45893 6.1708e-05 Final line search alpha, max atom move = 1 6.1708e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3692 | 0.3692 | 0.3692 | 0.0 | 70.17 Neigh | 0.088369 | 0.088369 | 0.088369 | 0.0 | 16.80 Comm | 0.021216 | 0.021216 | 0.021216 | 0.0 | 4.03 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.07 Other | | 0.04691 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62603 ave 62603 max 62603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62603 Ave neighs/atom = 539.681 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 : 101692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101692 -2002.9762 -2002.9762 -776.63513 746.67468 -1029.2913 -2047.2887 -2002.9762 0 101700 -2002.9769 -2002.9769 94.792572 257.91158 136.02093 -109.5548 -2002.9769 0 101800 -2002.9771 -2002.9771 -2.4685992 1.9677682 5.1471934 -14.520759 -2002.9771 0 101900 -2002.9771 -2002.9771 0.32266318 0.53543447 -0.069663227 0.5022183 -2002.9771 0 102000 -2002.9771 -2002.9771 -8.6345741e-05 0.0015042403 -0.0029267595 0.001163482 -2002.9771 0 102100 -2002.9771 -2002.9771 3.620725e-08 1.9384712e-06 1.7452514e-06 -3.5751009e-06 -2002.9771 0 102119 -2002.9771 -2002.9771 2.9869472e-08 -3.2821503e-07 2.4181551e-07 1.7600793e-07 -2002.9771 0 Loop time of 0.80037 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2002.97624932 -2002.97712029 -2002.97712029 Force two-norm initial, final = 1.80773 3.55844e-10 Force max component initial, final = 1.47107 2.35823e-10 Final line search alpha, max atom move = 1 2.35823e-10 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58291 | 0.58291 | 0.58291 | 0.0 | 72.83 Neigh | 0.11082 | 0.11082 | 0.11082 | 0.0 | 13.85 Comm | 0.031845 | 0.031845 | 0.031845 | 0.0 | 3.98 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.06 Other | | 0.07417 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62611 ave 62611 max 62611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62611 Ave neighs/atom = 539.75 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 : 102119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102119 -2003.0888 -2003.0888 -825.49139 751.67091 -1062.6223 -2165.5228 -2003.0888 0 102200 -2003.0897 -2003.0897 -30.036718 -38.250908 -15.699293 -36.159954 -2003.0897 0 102300 -2003.0897 -2003.0897 -1.1551226 -0.85306565 -1.2130234 -1.3992788 -2003.0897 0 102400 -2003.0897 -2003.0897 0.052770792 -0.67081011 0.40696099 0.4221615 -2003.0897 0 102500 -2003.0897 -2003.0897 -0.031195402 -0.11822571 -0.11360355 0.13824306 -2003.0897 0 102600 -2003.0897 -2003.0897 -0.0013445356 -0.0015021524 -0.00051836097 -0.0020130933 -2003.0897 0 102700 -2003.0897 -2003.0897 -9.0573517e-07 -1.0697321e-06 -7.9245849e-08 -1.5682275e-06 -2003.0897 0 102800 -2003.0897 -2003.0897 7.1704396e-09 7.573254e-08 1.2522497e-07 -1.7944619e-07 -2003.0897 0 102849 -2003.0897 -2003.0897 9.2852315e-09 4.2798158e-09 6.9383049e-09 1.6637574e-08 -2003.0897 0 Loop time of 1.24064 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.08877289 -2003.08967909 -2003.08967909 Force two-norm initial, final = 1.88984 2.89688e-11 Force max component initial, final = 1.55597 1.19545e-11 Final line search alpha, max atom move = 1 1.19545e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.003 | 1.003 | 1.003 | 0.0 | 80.85 Neigh | 0.064096 | 0.064096 | 0.064096 | 0.0 | 5.17 Comm | 0.046421 | 0.046421 | 0.046421 | 0.0 | 3.74 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.08 Other | | 0.126 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62595 ave 62595 max 62595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62595 Ave neighs/atom = 539.612 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 : 102849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102849 -2003.2016 -2003.2016 -781.19147 805.92662 -1090.3056 -2059.1954 -2003.2016 0 102900 -2003.2024 -2003.2024 -238.20471 -45.143508 -125.44321 -544.02743 -2003.2024 0 103000 -2003.2025 -2003.2025 -1.6560794 4.1095923 -3.5896363 -5.4881943 -2003.2025 0 103100 -2003.2025 -2003.2025 0.13109032 0.0039609529 0.92172106 -0.53241106 -2003.2025 0 103200 -2003.2025 -2003.2025 0.049300587 0.070595802 0.046653121 0.030652837 -2003.2025 0 103300 -2003.2025 -2003.2025 4.0267341e-05 6.0810179e-05 2.8431407e-05 3.1560436e-05 -2003.2025 0 103400 -2003.2025 -2003.2025 -1.5246405e-07 -2.0801781e-07 3.2317849e-08 -2.816922e-07 -2003.2025 0 103412 -2003.2025 -2003.2025 -3.0973614e-08 -4.9993562e-09 -2.4014872e-08 -6.3906613e-08 -2003.2025 0 Loop time of 0.971099 on 1 procs for 563 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.201612 -2003.2024988 -2003.2024988 Force two-norm initial, final = 1.84695 5.65101e-11 Force max component initial, final = 1.47952 4.59169e-11 Final line search alpha, max atom move = 1 4.59169e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76309 | 0.76309 | 0.76309 | 0.0 | 78.58 Neigh | 0.074366 | 0.074366 | 0.074366 | 0.0 | 7.66 Comm | 0.037557 | 0.037557 | 0.037557 | 0.0 | 3.87 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.08 Other | | 0.09517 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62595 ave 62595 max 62595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62595 Ave neighs/atom = 539.612 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 : 103412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103412 -2003.3142 -2003.3142 -778.49713 835.87196 -1119.2588 -2052.1046 -2003.3142 0 103500 -2003.3151 -2003.3151 1.2266926 -0.72815433 4.0859404 0.32229166 -2003.3151 0 103600 -2003.3151 -2003.3151 -0.97313223 2.6625957 0.33997643 -5.9219688 -2003.3151 0 103700 -2003.3151 -2003.3151 0.026884065 0.34984857 0.074683989 -0.34388036 -2003.3151 0 103800 -2003.3151 -2003.3151 -2.1247009e-05 -5.1732108e-05 -5.7648037e-05 4.5639118e-05 -2003.3151 0 103833 -2003.3151 -2003.3151 0.0008088297 0.00074449561 0.0001660666 0.0015159269 -2003.3151 0 Loop time of 0.794016 on 1 procs for 421 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.314191 -2003.31507506 -2003.31507506 Force two-norm initial, final = 1.85826 1.2653e-06 Force max component initial, final = 1.47437 1.08915e-06 Final line search alpha, max atom move = 1 1.08915e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5941 | 0.5941 | 0.5941 | 0.0 | 74.82 Neigh | 0.091457 | 0.091457 | 0.091457 | 0.0 | 11.52 Comm | 0.031248 | 0.031248 | 0.031248 | 0.0 | 3.94 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.07 Other | | 0.07655 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62595 ave 62595 max 62595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62595 Ave neighs/atom = 539.612 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 : 103833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103833 -2003.4261 -2003.4261 -749.88214 861.56385 -1210.3695 -1900.8408 -2003.4261 0 103900 -2003.4269 -2003.4269 -12.0458 37.537337 -39.592583 -34.082154 -2003.4269 0 104000 -2003.427 -2003.427 1.3409737 2.6566832 0.52523135 0.84100661 -2003.427 0 104100 -2003.427 -2003.427 -0.0010433292 -0.00072380972 -0.0011799669 -0.0012262109 -2003.427 0 104116 -2003.427 -2003.427 -0.0014698315 -0.00062097046 -0.00279715 -0.0009913742 -2003.427 0 Loop time of 0.549775 on 1 procs for 283 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.42607644 -2003.42695135 -2003.42695135 Force two-norm initial, final = 1.80906 4.16046e-06 Force max component initial, final = 1.36564 2.00956e-06 Final line search alpha, max atom move = 1 2.00956e-06 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37955 | 0.37955 | 0.37955 | 0.0 | 69.04 Neigh | 0.099398 | 0.099398 | 0.099398 | 0.0 | 18.08 Comm | 0.023194 | 0.023194 | 0.023194 | 0.0 | 4.22 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.07 Other | | 0.04715 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62611 ave 62611 max 62611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62611 Ave neighs/atom = 539.75 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 : 104116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104116 -2003.5368 -2003.5368 -695.20431 937.10307 -1174.1928 -1848.5232 -2003.5368 0 104200 -2003.5376 -2003.5376 80.00416 -14.529443 123.36566 131.17626 -2003.5376 0 104300 -2003.5376 -2003.5376 -1.1949802 0.58098675 -1.6552746 -2.5106528 -2003.5376 0 104400 -2003.5376 -2003.5376 -0.765756 -0.17584641 0.06230462 -2.1837262 -2003.5376 0 104408 -2003.5376 -2003.5376 0.38412874 0.16954842 -1.0235487 2.0063865 -2003.5376 0 Loop time of 0.573135 on 1 procs for 292 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.5367921 -2003.53761419 -2003.53761419 Force two-norm initial, final = 1.78576 0.00170556 Force max component initial, final = 1.328 0.00144143 Final line search alpha, max atom move = 1 0.00144143 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39325 | 0.39325 | 0.39325 | 0.0 | 68.61 Neigh | 0.10665 | 0.10665 | 0.10665 | 0.0 | 18.61 Comm | 0.023397 | 0.023397 | 0.023397 | 0.0 | 4.08 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.06 Other | | 0.04939 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62659 ave 62659 max 62659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62659 Ave neighs/atom = 540.164 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 : 104408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104408 -2003.6456 -2003.6456 -748.43298 926.68302 -1199.9162 -1972.0657 -2003.6456 0 104500 -2003.6464 -2003.6464 -11.600324 39.587197 -60.566912 -13.821257 -2003.6464 0 104600 -2003.6464 -2003.6464 -5.7078691 -6.0311915 -2.5132471 -8.5791687 -2003.6464 0 104700 -2003.6464 -2003.6464 -1.1041464 -0.90924497 -1.4176924 -0.9855019 -2003.6464 0 104800 -2003.6464 -2003.6464 0.050629352 0.18761022 -0.097241219 0.061519053 -2003.6464 0 104900 -2003.6464 -2003.6464 0.00014274917 0.00025082848 0.00014622653 3.1192506e-05 -2003.6464 0 105000 -2003.6464 -2003.6464 -2.5070229e-06 7.8929793e-06 -9.234688e-06 -6.1793601e-06 -2003.6464 0 105041 -2003.6464 -2003.6464 8.5485327e-08 2.2845232e-07 -1.0185309e-07 1.2985675e-07 -2003.6464 0 Loop time of 1.14146 on 1 procs for 633 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.64558431 -2003.6464127 -2003.6464127 Force two-norm initial, final = 1.8565 2.11458e-10 Force max component initial, final = 1.41671 1.64107e-10 Final line search alpha, max atom move = 1 1.64107e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8775 | 0.8775 | 0.8775 | 0.0 | 76.87 Neigh | 0.10546 | 0.10546 | 0.10546 | 0.0 | 9.24 Comm | 0.044734 | 0.044734 | 0.044734 | 0.0 | 3.92 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.07 Other | | 0.1128 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62659 ave 62659 max 62659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62659 Ave neighs/atom = 540.164 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 : 105041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105041 -2003.7519 -2003.7519 -730.68301 956.94188 -1222.3943 -1926.5966 -2003.7519 0 105100 -2003.7527 -2003.7527 15.52759 33.1711 1.0563104 12.355358 -2003.7527 0 105200 -2003.7527 -2003.7527 -0.4923372 8.2085953 -13.509993 3.8243864 -2003.7527 0 105300 -2003.7527 -2003.7527 0.0033046642 0.041574271 0.067351106 -0.099011385 -2003.7527 0 105400 -2003.7527 -2003.7527 -6.9483446e-07 3.4993984e-05 -5.3872352e-05 1.6793865e-05 -2003.7527 0 105491 -2003.7527 -2003.7527 1.833703e-07 4.991252e-07 6.9557051e-08 -1.8571366e-08 -2003.7527 0 Loop time of 0.817621 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 = -2003.75190728 -2003.75270085 -2003.75270085 Force two-norm initial, final = 1.84416 4.31003e-10 Force max component initial, final = 1.384 3.5853e-10 Final line search alpha, max atom move = 1 3.5853e-10 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6238 | 0.6238 | 0.6238 | 0.0 | 76.29 Neigh | 0.082125 | 0.082125 | 0.082125 | 0.0 | 10.04 Comm | 0.032154 | 0.032154 | 0.032154 | 0.0 | 3.93 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.07 Other | | 0.07882 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62659 ave 62659 max 62659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62659 Ave neighs/atom = 540.164 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 : 105491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105491 -2003.8551 -2003.8551 -708.10735 987.31526 -1244.14 -1867.4973 -2003.8551 0 105500 -2003.8556 -2003.8556 688.77356 654.16339 196.25696 1215.9003 -2003.8556 0 105600 -2003.8558 -2003.8558 -32.509007 -10.938428 -61.923777 -24.664814 -2003.8558 0 105700 -2003.8558 -2003.8558 0.20544496 0.020453009 -0.5153372 1.1112191 -2003.8558 0 105800 -2003.8558 -2003.8558 0.0022777993 0.0020387975 -0.0017327393 0.0065273396 -2003.8558 0 105900 -2003.8558 -2003.8558 -2.0644591e-06 -6.8521467e-06 4.5939063e-07 1.993788e-07 -2003.8558 0 105943 -2003.8558 -2003.8558 3.349268e-08 -1.4678393e-09 7.9366282e-08 2.2579597e-08 -2003.8558 0 Loop time of 0.861534 on 1 procs for 452 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.85506979 -2003.85582002 -2003.85582002 Force two-norm initial, final = 1.82457 6.53341e-11 Force max component initial, final = 1.3415 5.70119e-11 Final line search alpha, max atom move = 1 5.70119e-11 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63821 | 0.63821 | 0.63821 | 0.0 | 74.08 Neigh | 0.10614 | 0.10614 | 0.10614 | 0.0 | 12.32 Comm | 0.034202 | 0.034202 | 0.034202 | 0.0 | 3.97 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.07 Other | | 0.08223 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62659 ave 62659 max 62659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62659 Ave neighs/atom = 540.164 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105943 -2003.9545 -2003.9545 -726.22079 911.19815 -1286.8089 -1803.0516 -2003.9545 0 106000 -2003.9551 -2003.9551 34.467382 252.96881 -255.40661 105.83994 -2003.9551 0 106100 -2003.9552 -2003.9552 4.2466674 7.7090916 -4.3844988 9.4154095 -2003.9552 0 106200 -2003.9552 -2003.9552 -0.75378949 0.25505394 -2.2778031 -0.23861931 -2003.9552 0 106300 -2003.9552 -2003.9552 -0.0043515946 -0.012005315 0.0070110345 -0.0080605038 -2003.9552 0 106400 -2003.9552 -2003.9552 -0.0003955547 -0.00034843788 -0.00046702313 -0.00037120308 -2003.9552 0 106467 -2003.9552 -2003.9552 1.1745599e-08 1.29044e-08 -6.3226834e-08 8.5559232e-08 -2003.9552 0 Loop time of 0.936842 on 1 procs for 524 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 = -2003.9544583 -2003.95516011 -2003.95516011 Force two-norm initial, final = 1.78128 1.17542e-10 Force max component initial, final = 1.29517 6.14593e-11 Final line search alpha, max atom move = 1 6.14593e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71543 | 0.71543 | 0.71543 | 0.0 | 76.37 Neigh | 0.094326 | 0.094326 | 0.094326 | 0.0 | 10.07 Comm | 0.036329 | 0.036329 | 0.036329 | 0.0 | 3.88 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.06 Other | | 0.09001 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62675 ave 62675 max 62675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62675 Ave neighs/atom = 540.302 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 : 106467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106467 -2004.0493 -2004.0493 -649.15209 1046.7313 -1281.9794 -1712.2082 -2004.0493 0 106500 -2004.0499 -2004.0499 -19.151295 -33.699327 13.205092 -36.959649 -2004.0499 0 106600 -2004.05 -2004.05 -15.776962 1.0940294 -15.886754 -32.538162 -2004.05 0 106700 -2004.05 -2004.05 -1.4566333 -2.5890314 -6.0069385 4.22607 -2004.05 0 106800 -2004.05 -2004.05 -0.21504403 -0.66243897 0.45379234 -0.43648548 -2004.05 0 106900 -2004.05 -2004.05 -0.023983098 -0.088567805 -0.012427752 0.029046262 -2004.05 0 107000 -2004.05 -2004.05 0.0010567052 -3.1559545e-05 0.0061871514 -0.0029854763 -2004.05 0 107100 -2004.05 -2004.05 5.7362913e-05 -6.8245711e-05 0.00059811035 -0.0003577759 -2004.05 0 107200 -2004.05 -2004.05 9.9952355e-06 8.3591684e-06 1.1940611e-05 9.6859268e-06 -2004.05 0 107300 -2004.05 -2004.05 -5.999301e-07 -1.2236154e-06 4.3184669e-08 -6.1935953e-07 -2004.05 0 107308 -2004.05 -2004.05 -2.4827222e-08 -4.2232986e-08 -2.7486137e-08 -4.7625443e-09 -2004.05 0 Loop time of 1.46815 on 1 procs for 841 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.04932772 -2004.04996828 -2004.04996828 Force two-norm initial, final = 1.76579 1.58956e-10 Force max component initial, final = 1.22987 3.36096e-11 Final line search alpha, max atom move = 1 3.36096e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1574 | 1.1574 | 1.1574 | 0.0 | 78.83 Neigh | 0.10785 | 0.10785 | 0.10785 | 0.0 | 7.35 Comm | 0.055805 | 0.055805 | 0.055805 | 0.0 | 3.80 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.07 Other | | 0.1458 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62659 ave 62659 max 62659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62659 Ave neighs/atom = 540.164 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 : 107308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107308 -2004.1389 -2004.1389 -611.98345 1076.2657 -1297.3945 -1614.8216 -2004.1389 0 107400 -2004.1394 -2004.1394 -5.1350242 -3.8188201 -4.5676042 -7.0186482 -2004.1394 0 107500 -2004.1394 -2004.1394 0.82607887 -5.6262228 5.750748 2.3537114 -2004.1394 0 107600 -2004.1394 -2004.1394 0.19322327 0.97844973 0.083573711 -0.48235362 -2004.1394 0 107700 -2004.1394 -2004.1394 -0.0020614178 -0.002612136 -0.0023689923 -0.0012031251 -2004.1394 0 107800 -2004.1394 -2004.1394 -1.4933457e-05 -4.8743458e-06 -1.6636397e-05 -2.3289628e-05 -2004.1394 0 107830 -2004.1394 -2004.1394 1.446008e-07 1.4251734e-07 1.1280461e-07 1.7848046e-07 -2004.1394 0 Loop time of 0.947326 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 = -2004.13885812 -2004.13943385 -2004.13943385 Force two-norm initial, final = 1.72704 2.52154e-10 Force max component initial, final = 1.15989 1.28199e-10 Final line search alpha, max atom move = 1 1.28199e-10 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72754 | 0.72754 | 0.72754 | 0.0 | 76.80 Neigh | 0.089691 | 0.089691 | 0.089691 | 0.0 | 9.47 Comm | 0.03712 | 0.03712 | 0.03712 | 0.0 | 3.92 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.07 Other | | 0.09214 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62659 ave 62659 max 62659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62659 Ave neighs/atom = 540.164 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 : 107830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107830 -2004.2223 -2004.2223 -569.5935 1105.2454 -1310.3365 -1503.6894 -2004.2223 0 107900 -2004.2228 -2004.2228 1.0268274 25.441219 -24.759773 2.3990358 -2004.2228 0 108000 -2004.2228 -2004.2228 -0.074914187 -0.34464169 1.2760391 -1.1561399 -2004.2228 0 108100 -2004.2228 -2004.2228 0.43675844 0.66803205 0.58442782 0.057815444 -2004.2228 0 108200 -2004.2228 -2004.2228 0.03918663 0.011439487 0.030949999 0.075170405 -2004.2228 0 108300 -2004.2228 -2004.2228 2.6109364e-07 -3.6022497e-06 5.4697332e-06 -1.0842025e-06 -2004.2228 0 108397 -2004.2228 -2004.2228 -1.198132e-07 -1.0441983e-07 -1.3610719e-07 -1.1891259e-07 -2004.2228 0 Loop time of 1.00691 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 = -2004.22227035 -2004.22277623 -2004.22277623 Force two-norm initial, final = 1.68263 1.8744e-10 Force max component initial, final = 1.08003 9.77605e-11 Final line search alpha, max atom move = 1 9.77605e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76863 | 0.76863 | 0.76863 | 0.0 | 76.34 Neigh | 0.10175 | 0.10175 | 0.10175 | 0.0 | 10.11 Comm | 0.039358 | 0.039358 | 0.039358 | 0.0 | 3.91 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.07 Other | | 0.09629 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62659 ave 62659 max 62659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62659 Ave neighs/atom = 540.164 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108397 -2004.2988 -2004.2988 -521.85241 1133.502 -1320.6272 -1378.4321 -2004.2988 0 108400 -2004.2988 -2004.2988 71.180032 -670.67332 794.40409 89.809323 -2004.2988 0 108500 -2004.2992 -2004.2992 -3.5181388 -28.011861 -14.518017 31.975461 -2004.2992 0 108600 -2004.2992 -2004.2992 0.19710162 -0.76086189 0.91798766 0.43417908 -2004.2992 0 108700 -2004.2992 -2004.2992 -0.035464975 -0.82522984 0.58510217 0.13373274 -2004.2992 0 108800 -2004.2992 -2004.2992 0.0013363078 0.0010798988 0.0013882247 0.0015407998 -2004.2992 0 108900 -2004.2992 -2004.2992 8.0160186e-07 1.1343391e-05 -1.1057742e-05 2.1191564e-06 -2004.2992 0 109000 -2004.2992 -2004.2992 1.135461e-08 -1.4216387e-08 3.5616263e-08 1.2663954e-08 -2004.2992 0 109034 -2004.2992 -2004.2992 3.1693289e-08 7.0264736e-09 8.9209306e-08 -1.1559127e-09 -2004.2992 0 Loop time of 1.1246 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.29876211 -2004.29919477 -2004.29919477 Force two-norm initial, final = 1.63338 6.7957e-11 Force max component initial, final = 0.99004 6.40742e-11 Final line search alpha, max atom move = 1 6.40742e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88135 | 0.88135 | 0.88135 | 0.0 | 78.37 Neigh | 0.087831 | 0.087831 | 0.087831 | 0.0 | 7.81 Comm | 0.043448 | 0.043448 | 0.043448 | 0.0 | 3.86 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.08 Other | | 0.1109 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62659 ave 62659 max 62659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62659 Ave neighs/atom = 540.164 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 : 109034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109034 -2004.3675 -2004.3675 -468.66974 1160.8491 -1328.0949 -1238.7635 -2004.3675 0 109100 -2004.3679 -2004.3679 -83.058777 6.07979 -90.591561 -164.66456 -2004.3679 0 109200 -2004.3679 -2004.3679 -0.71681061 2.1693141 -4.8289004 0.50915448 -2004.3679 0 109300 -2004.3679 -2004.3679 -0.18170565 -0.22203783 0.14022294 -0.46330207 -2004.3679 0 109400 -2004.3679 -2004.3679 -0.10864354 -0.40003008 0.26558811 -0.19148866 -2004.3679 0 109500 -2004.3679 -2004.3679 -1.0301664e-05 -8.2910237e-05 -4.4648674e-05 9.6653918e-05 -2004.3679 0 109600 -2004.3679 -2004.3679 -5.1340486e-07 8.1167533e-07 -1.9192612e-06 -4.3262868e-07 -2004.3679 0 109700 -2004.3679 -2004.3679 -7.5627591e-08 -6.198364e-08 -4.7727311e-08 -1.1717182e-07 -2004.3679 0 109714 -2004.3679 -2004.3679 -8.9192311e-09 -1.6394017e-08 -9.1146535e-09 -1.249023e-09 -2004.3679 0 Loop time of 1.15804 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 = -2004.36751701 -2004.36787516 -2004.36787516 Force two-norm initial, final = 1.58047 2.58356e-11 Force max component initial, final = 0.953864 1.17737e-11 Final line search alpha, max atom move = 1 1.17737e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92896 | 0.92896 | 0.92896 | 0.0 | 80.22 Neigh | 0.067961 | 0.067961 | 0.067961 | 0.0 | 5.87 Comm | 0.044031 | 0.044031 | 0.044031 | 0.0 | 3.80 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.09 Other | | 0.1159 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62675 ave 62675 max 62675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62675 Ave neighs/atom = 540.302 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 : 109714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109714 -2004.4277 -2004.4277 -410.00173 1187.082 -1332.5783 -1084.5089 -2004.4277 0 109800 -2004.428 -2004.428 -53.433691 -9.3417901 -141.50098 -9.4583006 -2004.428 0 109900 -2004.428 -2004.428 -0.18570397 -0.15971046 -0.3524607 -0.044940762 -2004.428 0 109923 -2004.428 -2004.428 0.016718223 -0.10079003 0.1299906 0.020954098 -2004.428 0 Loop time of 0.407145 on 1 procs for 209 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.42771217 -2004.42799694 -2004.42799694 Force two-norm initial, final = 1.52555 0.000194722 Force max component initial, final = 0.957064 9.33618e-05 Final line search alpha, max atom move = 1 9.33618e-05 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27775 | 0.27775 | 0.27775 | 0.0 | 68.22 Neigh | 0.077528 | 0.077528 | 0.077528 | 0.0 | 19.04 Comm | 0.016866 | 0.016866 | 0.016866 | 0.0 | 4.14 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.06 Other | | 0.03469 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62675 ave 62675 max 62675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62675 Ave neighs/atom = 540.302 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 : 109923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109923 -2004.4785 -2004.4785 -345.84011 1211.8715 -1333.7933 -915.59851 -2004.4785 0 110000 -2004.4787 -2004.4787 -43.638736 -29.542227 -27.918912 -73.455068 -2004.4787 0 110100 -2004.4787 -2004.4787 -1.6783707 -5.1163077 -5.7915353 5.872731 -2004.4787 0 110200 -2004.4787 -2004.4787 0.48216963 0.17179071 1.1018506 0.17286759 -2004.4787 0 110300 -2004.4787 -2004.4787 0.015108174 0.015520191 0.013583403 0.016220927 -2004.4787 0 110400 -2004.4787 -2004.4787 -2.5901821e-07 -3.8100519e-07 -3.4746712e-07 -4.8582323e-08 -2004.4787 0 110469 -2004.4787 -2004.4787 -7.4016011e-09 5.1612765e-09 -3.5550166e-08 8.1840862e-09 -2004.4787 0 Loop time of 0.923213 on 1 procs for 546 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.47852655 -2004.4787422 -2004.4787422 Force two-norm initial, final = 1.47073 4.62368e-11 Force max component initial, final = 0.957919 2.55325e-11 Final line search alpha, max atom move = 1 2.55325e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72041 | 0.72041 | 0.72041 | 0.0 | 78.03 Neigh | 0.079474 | 0.079474 | 0.079474 | 0.0 | 8.61 Comm | 0.035158 | 0.035158 | 0.035158 | 0.0 | 3.81 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.07 Other | | 0.08733 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62675 ave 62675 max 62675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62675 Ave neighs/atom = 540.302 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 : 110469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110469 -2004.5192 -2004.5192 -276.3113 1235.3038 -1332.0256 -732.21212 -2004.5192 0 110500 -2004.5193 -2004.5193 -6.0498669 -19.974083 14.13944 -12.314958 -2004.5193 0 110600 -2004.5193 -2004.5193 -4.5384334 -0.96535178 -5.452665 -7.1972835 -2004.5193 0 110700 -2004.5193 -2004.5193 -0.12152869 0.055350314 -0.3901801 -0.029756284 -2004.5193 0 110800 -2004.5193 -2004.5193 0.0072232801 0.0043366443 0.017644125 -0.00031092919 -2004.5193 0 110900 -2004.5193 -2004.5193 5.5634658e-07 1.1341824e-06 1.4106043e-06 -8.7574699e-07 -2004.5193 0 111000 -2004.5193 -2004.5193 3.8446321e-08 9.7497297e-08 -1.4826157e-07 1.6610324e-07 -2004.5193 0 111009 -2004.5193 -2004.5193 9.4542963e-08 2.3028804e-07 -9.5024362e-08 1.4836522e-07 -2004.5193 0 Loop time of 0.897782 on 1 procs for 540 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.51915218 -2004.51930528 -2004.51930528 Force two-norm initial, final = 1.41926 2.09852e-10 Force max component initial, final = 0.956635 1.65379e-10 Final line search alpha, max atom move = 1 1.65379e-10 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72038 | 0.72038 | 0.72038 | 0.0 | 80.24 Neigh | 0.055481 | 0.055481 | 0.055481 | 0.0 | 6.18 Comm | 0.033599 | 0.033599 | 0.033599 | 0.0 | 3.74 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.07 Other | | 0.08745 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62643 ave 62643 max 62643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62643 Ave neighs/atom = 540.026 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 : 111009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111009 -2004.5488 -2004.5488 -201.49827 1256.8064 -1326.7591 -534.54212 -2004.5488 0 111100 -2004.5489 -2004.5489 -16.490769 -26.030313 -1.243142 -22.198851 -2004.5489 0 111200 -2004.5489 -2004.5489 -0.27607133 -0.68870375 0.2211797 -0.36068994 -2004.5489 0 111300 -2004.5489 -2004.5489 -0.0037754666 0.0053574381 0.02106314 -0.037746978 -2004.5489 0 111400 -2004.5489 -2004.5489 7.3630691e-05 8.4985227e-05 9.4095758e-05 4.1811088e-05 -2004.5489 0 111450 -2004.5489 -2004.5489 -1.058061e-06 -9.5740545e-07 -1.5819509e-06 -6.3482655e-07 -2004.5489 0 Loop time of 0.766379 on 1 procs for 441 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.54880214 -2004.54890352 -2004.54890352 Force two-norm initial, final = 1.37438 1.41494e-09 Force max component initial, final = 0.952841 1.13615e-09 Final line search alpha, max atom move = 1 1.13615e-09 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60337 | 0.60337 | 0.60337 | 0.0 | 78.73 Neigh | 0.057737 | 0.057737 | 0.057737 | 0.0 | 7.53 Comm | 0.029716 | 0.029716 | 0.029716 | 0.0 | 3.88 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.08 Other | | 0.07486 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62643 ave 62643 max 62643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62643 Ave neighs/atom = 540.026 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 : 111450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111450 -2004.5667 -2004.5667 -121.63021 1276.2283 -1318.0572 -323.06175 -2004.5667 0 111500 -2004.5668 -2004.5668 -4.5232769 -3.2842005 -2.9378222 -7.347808 -2004.5668 0 111600 -2004.5668 -2004.5668 0.05897986 0.021246499 -0.064677792 0.22037087 -2004.5668 0 111700 -2004.5668 -2004.5668 -0.00024894933 -0.0009470586 -0.0013962905 0.0015965011 -2004.5668 0 111800 -2004.5668 -2004.5668 -2.0116774e-05 -2.6524644e-05 -2.1122126e-05 -1.2703551e-05 -2004.5668 0 111867 -2004.5668 -2004.5668 -1.443182e-07 -1.6682951e-07 -1.6622024e-07 -9.9904849e-08 -2004.5668 0 Loop time of 0.713742 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 = -2004.56672489 -2004.56678873 -2004.56678873 Force two-norm initial, final = 1.34046 1.98527e-10 Force max component initial, final = 0.946583 1.19805e-10 Final line search alpha, max atom move = 1 1.19805e-10 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5792 | 0.5792 | 0.5792 | 0.0 | 81.15 Neigh | 0.032801 | 0.032801 | 0.032801 | 0.0 | 4.60 Comm | 0.027182 | 0.027182 | 0.027182 | 0.0 | 3.81 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.08 Other | | 0.07389 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111867 -2004.5722 -2004.5722 -36.994072 1293.3055 -1305.8783 -98.409481 -2004.5722 0 111900 -2004.5723 -2004.5723 -1.323206 -2.2221487 -0.99276085 -0.75470832 -2004.5723 0 112000 -2004.5723 -2004.5723 0.14043479 0.12804492 0.48652185 -0.19326241 -2004.5723 0 112100 -2004.5723 -2004.5723 0.017501672 0.028970466 0.017203046 0.006331503 -2004.5723 0 112127 -2004.5723 -2004.5723 0.0033952626 0.0012430056 0.0047705334 0.0041722489 -2004.5723 0 Loop time of 0.421824 on 1 procs for 260 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.57221496 -2004.57225913 -2004.57225913 Force two-norm initial, final = 1.32206 4.77652e-06 Force max component initial, final = 0.937832 3.42616e-06 Final line search alpha, max atom move = 1 3.42616e-06 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35088 | 0.35088 | 0.35088 | 0.0 | 83.18 Neigh | 0.010934 | 0.010934 | 0.010934 | 0.0 | 2.59 Comm | 0.01556 | 0.01556 | 0.01556 | 0.0 | 3.69 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.08 Other | | 0.04404 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 540.017 Neighbor list builds = 10 Dangerous builds = 5 All done Total wall time: 0:03:53 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.41065 3.41065 3.41065 Created orthogonal box = (0 0 0) to (4.17718 2.41169 114.21) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.56957 4.82339 5.90742 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.8377 ghost atom cutoff = 10.8377 binsize = 5.41886, bins = 1 1 22 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) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -1966.2283 -1966.2283 246320.91 -19441.257 -19441.257 777845.26 -1966.2283 0 100 -1996.5837 -1996.5837 -8752.1204 1336.6061 -22184.444 -5408.5237 -1996.5837 0 200 -1996.7255 -1996.7255 100.02935 1701.2938 -1066.9795 -334.22616 -1996.7255 0 300 -1996.7815 -1996.7815 -2889.0917 -4449.7921 -516.13799 -3701.3452 -1996.7815 0 400 -1996.8012 -1996.8012 -563.20119 -638.1149 -1135.4031 83.914416 -1996.8012 0 500 -1996.8783 -1996.8783 49251.492 102158.34 36701.68 8894.4567 -1996.8783 0 600 -2001.8822 -2001.8822 -3120.6959 -8095.95 -19998.938 18732.801 -2001.8822 0 700 -2002.939 -2002.939 -13347.237 -5300.3047 -15866.553 -18874.854 -2002.939 0 800 -2003.6927 -2003.6927 2522.9355 -1850.7922 2734.4749 6685.1238 -2003.6927 0 900 -2003.8222 -2003.8222 -1102.6541 747.40573 820.73303 -4876.1009 -2003.8222 0 1000 -2003.9543 -2003.9543 343.66988 660.49819 517.31085 -146.79941 -2003.9543 0 1100 -2004.0205 -2004.0205 -33.322628 152.78355 74.814598 -327.56603 -2004.0205 0 1200 -2004.0378 -2004.0378 -232.44113 -230.61913 -99.471934 -367.23232 -2004.0378 0 1300 -2004.0481 -2004.0481 -664.01194 405.08542 -1204.5133 -1192.608 -2004.0481 0 1400 -2004.0693 -2004.0693 -10.728256 944.85528 -709.67519 -267.36486 -2004.0693 0 1500 -2004.0704 -2004.0704 49.301391 54.1779 40.507031 53.219242 -2004.0704 0 1600 -2004.0718 -2004.0718 383.30365 265.69155 367.66445 516.55496 -2004.0718 0 1700 -2004.0722 -2004.0722 5.2125195 -2.5859843 12.360688 5.8628546 -2004.0722 0 1800 -2004.0722 -2004.0722 4.6597314 -2.2637112 12.379326 3.8635799 -2004.0722 0 1900 -2004.0722 -2004.0722 -0.98635557 3.7312036 -1.5930931 -5.0971772 -2004.0722 0 2000 -2004.0722 -2004.0722 -0.08296039 -0.2265266 0.11957677 -0.14193134 -2004.0722 0 2100 -2004.0722 -2004.0722 -0.23878716 -0.47202739 0.16856514 -0.41289924 -2004.0722 0 2200 -2004.0722 -2004.0722 -0.064565296 -0.026715796 -0.23666996 0.069689868 -2004.0722 0 2300 -2004.0722 -2004.0722 -0.0027834518 -0.0026605876 -0.0040837492 -0.0016060185 -2004.0722 0 2400 -2004.0722 -2004.0722 -0.00048597504 -0.0039285602 0.0026902384 -0.00021960335 -2004.0722 0 2500 -2004.0722 -2004.0722 1.0070262e-05 2.6017079e-05 1.1603694e-05 -7.4099874e-06 -2004.0722 0 2600 -2004.0722 -2004.0722 7.8038125e-06 0.00017235123 -0.00014821822 -7.2156703e-07 -2004.0722 0 2700 -2004.0722 -2004.0722 -3.6296432e-07 9.3256854e-07 -2.1699332e-06 1.4847171e-07 -2004.0722 0 2800 -2004.0722 -2004.0722 3.8225615e-08 2.3559658e-07 -6.7196217e-08 -5.3723518e-08 -2004.0722 0 2867 -2004.0722 -2004.0722 2.4039816e-08 4.8306234e-08 3.1925484e-08 -8.1122694e-09 -2004.0722 0 Loop time of 5.87785 on 1 procs for 2867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1966.22831984 -2004.07221981 -2004.07221981 Force two-norm initial, final = 626.697 5.29604e-11 Force max component initial, final = 558.589 3.47724e-11 Final line search alpha, max atom move = 1 3.47724e-11 Iterations, force evaluations = 2867 5728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8631 | 3.8631 | 3.8631 | 0.0 | 65.72 Neigh | 1.2634 | 1.2634 | 1.2634 | 0.0 | 21.49 Comm | 0.25059 | 0.25059 | 0.25059 | 0.0 | 4.26 Output | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4998 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8008 ave 8008 max 8008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 1108 Dangerous builds = 663 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.583 | 4.583 | 4.583 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2867 -1966.0053 -1966.0053 245066.12 51115.055 -87941.938 772025.24 -1966.0053 0 2900 -1995.2577 -1995.2577 -27268.078 -9048.0085 -45154.736 -27601.49 -1995.2577 0 3000 -1996.0147 -1996.0147 -2853.9176 -3641.0382 -4295.4966 -625.21784 -1996.0147 0 3100 -1996.2116 -1996.2116 611.21142 2690.8289 -2460.8012 1603.6065 -1996.2116 0 3200 -2001.4477 -2001.4477 5050.4082 7600.3335 5598.3224 1952.5688 -2001.4477 0 3300 -2003.1987 -2003.1987 8474.8254 11126.255 14873.455 -575.23381 -2003.1987 0 3400 -2003.6606 -2003.6606 -17.452833 843.45761 762.65495 -1658.4711 -2003.6606 0 3500 -2003.9503 -2003.9503 -3220.9513 713.90627 -1669.0002 -8707.76 -2003.9503 0 3600 -2004.3796 -2004.3796 5367.5111 2437.8045 6807.2155 6857.5133 -2004.3796 0 3700 -2004.4874 -2004.4874 -545.37871 -1506.3956 -288.00695 158.2664 -2004.4874 0 3800 -2004.5069 -2004.5069 526.20741 712.86059 367.30542 498.45624 -2004.5069 0 3900 -2004.5151 -2004.5151 -395.82843 -583.65499 -191.80665 -412.02364 -2004.5151 0 4000 -2004.5196 -2004.5196 -581.49034 -1166.229 -666.01594 87.773885 -2004.5196 0 4100 -2004.522 -2004.522 855.08505 1351.8739 1954.5272 -741.14596 -2004.522 0 4200 -2004.5227 -2004.5227 50.200213 32.224 35.517991 82.858647 -2004.5227 0 4300 -2004.5234 -2004.5234 -75.817237 -76.28092 -54.044775 -97.126016 -2004.5234 0 4400 -2004.5242 -2004.5242 -6.3070144 -25.489212 9.7518403 -3.1836714 -2004.5242 0 4500 -2004.5244 -2004.5244 -159.78984 -355.60841 12.416648 -136.17776 -2004.5244 0 4600 -2004.5248 -2004.5248 -171.38463 -375.97639 -176.58149 38.403998 -2004.5248 0 4700 -2004.5249 -2004.5249 -1.7487682 -8.4780556 10.82692 -7.5951686 -2004.5249 0 4800 -2004.5249 -2004.5249 12.191915 18.019924 5.3224151 13.233405 -2004.5249 0 4900 -2004.5249 -2004.5249 0.17649048 11.559107 -15.1421 4.1124639 -2004.5249 0 5000 -2004.5249 -2004.5249 -17.118522 -7.523259 16.117992 -59.950298 -2004.5249 0 5100 -2004.5249 -2004.5249 -1.5021504 -3.6135509 3.0468013 -3.9397017 -2004.5249 0 5200 -2004.5249 -2004.5249 -0.36792966 -0.5610434 -2.3533711 1.8106255 -2004.5249 0 5300 -2004.5249 -2004.5249 -1.2405106 -0.30132227 -1.3782808 -2.0419286 -2004.5249 0 5400 -2004.5249 -2004.5249 0.41567259 -0.15557576 2.4897425 -1.087149 -2004.5249 0 5474 -2004.5249 -2004.5249 0.1692516 0.18308991 0.66260162 -0.33793671 -2004.5249 0 Loop time of 5.6801 on 1 procs for 2607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1966.00527701 -2004.52490968 -2004.52490968 Force two-norm initial, final = 625.192 0.000741567 Force max component initial, final = 554.487 0.000476903 Final line search alpha, max atom move = 1 0.000476903 Iterations, force evaluations = 2607 5210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5487 | 3.5487 | 3.5487 | 0.0 | 62.48 Neigh | 1.4187 | 1.4187 | 1.4187 | 0.0 | 24.98 Comm | 0.24826 | 0.24826 | 0.24826 | 0.0 | 4.37 Output | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4635 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 1224 Dangerous builds = 720 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5474 -1999.92 -1999.92 32577.706 -37946.533 51357.639 84322.012 -1999.92 0 5500 -2000.9041 -2000.9041 -11332.268 -2851.2593 -10107.044 -21038.502 -2000.9041 0 5600 -2000.9936 -2000.9936 368.09594 90.015493 561.66327 452.60906 -2000.9936 0 5700 -2000.9956 -2000.9956 6.0922305 -0.71936936 2.7527474 16.243313 -2000.9956 0 5800 -2000.9958 -2000.9958 30.237796 -50.002118 37.66554 103.04996 -2000.9958 0 5900 -2000.9958 -2000.9958 1.1454286 0.45367632 1.0102395 1.9723702 -2000.9958 0 6000 -2000.9958 -2000.9958 0.37895445 0.42424375 0.36539732 0.34722226 -2000.9958 0 6045 -2000.9958 -2000.9958 0.24716058 0.40258312 0.27689576 0.06200286 -2000.9958 0 Loop time of 1.19702 on 1 procs for 571 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.91999443 -2000.99578601 -2000.99578601 Force two-norm initial, final = 78.9505 0.000387127 Force max component initial, final = 60.5546 0.000289759 Final line search alpha, max atom move = 1 0.000289759 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77973 | 0.77973 | 0.77973 | 0.0 | 65.14 Neigh | 0.26624 | 0.26624 | 0.26624 | 0.0 | 22.24 Comm | 0.051302 | 0.051302 | 0.051302 | 0.0 | 4.29 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.06 Other | | 0.09883 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 232 Dangerous builds = 142 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6045 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6045 -2000.9944 -2000.9944 12.202276 -8.06696 13.042687 31.6311 -2000.9944 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6045 -2000.9944 -2000.9944 12.202276 -8.06696 13.042687 31.6311 -2000.9944 0 6100 -2000.9944 -2000.9944 -0.28814208 -1.698847 -0.043738358 0.87815914 -2000.9944 0 6200 -2000.9944 -2000.9944 -0.091218433 0.12154518 -0.2943454 -0.10085508 -2000.9944 0 6300 -2000.9944 -2000.9944 -0.0018690746 -0.0007400538 -0.00023154914 -0.0046356208 -2000.9944 0 6400 -2000.9944 -2000.9944 0.00043602011 0.00044049242 0.0004239655 0.00044360241 -2000.9944 0 6500 -2000.9944 -2000.9944 9.7731264e-08 -4.760606e-07 3.0839143e-07 4.6086296e-07 -2000.9944 0 6526 -2000.9944 -2000.9944 -1.3006515e-07 -1.4801401e-07 -2.0432063e-07 -3.7860823e-08 -2000.9944 0 Loop time of 0.762615 on 1 procs for 481 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.99435503 -2000.99435524 -2000.99435524 Force two-norm initial, final = 0.0266055 2.51054e-10 Force max component initial, final = 0.0227424 1.46904e-10 Final line search alpha, max atom move = 1 1.46904e-10 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64968 | 0.64968 | 0.64968 | 0.0 | 85.19 Neigh | 0.0067298 | 0.0067298 | 0.0067298 | 0.0 | 0.88 Comm | 0.027183 | 0.027183 | 0.027183 | 0.0 | 3.56 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.08 Other | | 0.07826 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6526 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6526 -2000.9941 -2000.9941 3.3655654 -2.6204987 3.9179092 8.7992858 -2000.9941 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6526 -2000.9941 -2000.9941 3.3655654 -2.6204987 3.9179092 8.7992858 -2000.9941 0 6600 -2000.9941 -2000.9941 -0.017161715 0.0028028765 -0.068004286 0.013716266 -2000.9941 0 6700 -2000.9941 -2000.9941 -0.076792802 -0.054370569 -0.071735082 -0.10427276 -2000.9941 0 6800 -2000.9941 -2000.9941 -0.0021734866 0.0023315666 0.0014003422 -0.010252369 -2000.9941 0 6891 -2000.9941 -2000.9941 0.0002247856 -0.0026294621 0.0048924561 -0.0015886371 -2000.9941 0 Loop time of 0.56487 on 1 procs for 365 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.99411674 -2000.99411676 -2000.99411676 Force two-norm initial, final = 0.00766225 4.23127e-06 Force max component initial, final = 0.00632659 3.51762e-06 Final line search alpha, max atom move = 1 3.51762e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48552 | 0.48552 | 0.48552 | 0.0 | 85.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020026 | 0.020026 | 0.020026 | 0.0 | 3.55 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.08 Other | | 0.05879 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6891 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6891 -2000.9951 -2000.9951 -5.2237375 3.2242725 -4.9234904 -13.971995 -2000.9951 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 6891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6891 -2000.9951 -2000.9951 -5.2237375 3.2242725 -4.9234904 -13.971995 -2000.9951 0 6900 -2000.9951 -2000.9951 -7.0676807 -6.6132329 -5.3758543 -9.2139549 -2000.9951 0 7000 -2000.9951 -2000.9951 -0.14861993 -0.21159529 -0.097167259 -0.13709724 -2000.9951 0 7100 -2000.9951 -2000.9951 -0.061966659 -0.0048296203 -0.17268047 -0.0083898841 -2000.9951 0 7200 -2000.9951 -2000.9951 -0.011977923 -0.017245631 -0.013032596 -0.0056555405 -2000.9951 0 7300 -2000.9951 -2000.9951 -0.00030932085 -0.00056144057 -1.1089107e-05 -0.00035543287 -2000.9951 0 7338 -2000.9951 -2000.9951 1.2548957e-06 1.6301042e-06 1.1509886e-06 9.835945e-07 -2000.9951 0 Loop time of 0.762921 on 1 procs for 447 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.99507067 -2000.9950707 -2000.9950707 Force two-norm initial, final = 0.0113042 3.34037e-09 Force max component initial, final = 0.0100457 1.17203e-09 Final line search alpha, max atom move = 1 1.17203e-09 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65045 | 0.65045 | 0.65045 | 0.0 | 85.26 Neigh | 0.0018938 | 0.0018938 | 0.0018938 | 0.0 | 0.25 Comm | 0.026859 | 0.026859 | 0.026859 | 0.0 | 3.52 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.07 Other | | 0.08303 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7338 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7338 -2000.9944 -2000.9944 3.6858735 -2.3445481 3.5702312 9.8319372 -2000.9944 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 7338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7338 -2000.9944 -2000.9944 3.6858735 -2.3445481 3.5702312 9.8319372 -2000.9944 0 7400 -2000.9944 -2000.9944 -0.070306945 -0.46382941 0.050497137 0.20241144 -2000.9944 0 7500 -2000.9944 -2000.9944 -0.10873493 -0.25616368 -0.1256795 0.055638403 -2000.9944 0 7600 -2000.9944 -2000.9944 -0.026564648 -0.026439134 -0.12977619 0.076521377 -2000.9944 0 7693 -2000.9944 -2000.9944 -0.23940567 -0.23108574 -0.25139362 -0.23573764 -2000.9944 0 Loop time of 0.567504 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.99444466 -2000.99444468 -2000.99444468 Force two-norm initial, final = 0.00801658 0.000298864 Force max component initial, final = 0.00706905 0.000180749 Final line search alpha, max atom move = 1 0.000180749 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48776 | 0.48776 | 0.48776 | 0.0 | 85.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019592 | 0.019592 | 0.019592 | 0.0 | 3.45 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.07 Other | | 0.05969 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7693 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7693 -2000.9941 -2000.9941 1.2990022 -1.1136986 1.1071197 3.9035856 -2000.9941 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 7693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7693 -2000.9941 -2000.9941 1.2990022 -1.1136986 1.1071197 3.9035856 -2000.9941 0 7700 -2000.9941 -2000.9941 -0.39348742 -0.9686267 -0.49848698 0.28665143 -2000.9941 0 7720 -2000.9941 -2000.9941 0.0038785748 -0.039016918 0.15090913 -0.10025648 -2000.9941 0 Loop time of 0.041415 on 1 procs for 27 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 = -2000.99411676 -2000.99411676 -2000.99411676 Force two-norm initial, final = 0.00312663 0.000162805 Force max component initial, final = 0.00280663 0.000108502 Final line search alpha, max atom move = 1 0.000108502 Iterations, force evaluations = 27 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03566 | 0.03566 | 0.03566 | 0.0 | 86.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001457 | 0.001457 | 0.001457 | 0.0 | 3.52 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.06 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.06 Other | | 0.004249 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7720 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7720 -2000.9941 -2000.9941 -0.60515211 0.5402273 -0.70215964 -1.653524 -2000.9941 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 7720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7720 -2000.9941 -2000.9941 -0.60515211 0.5402273 -0.70215964 -1.653524 -2000.9941 0 7800 -2000.9941 -2000.9941 -0.0059561147 0.0011511216 -0.0075433405 -0.011476125 -2000.9941 0 7872 -2000.9941 -2000.9941 -8.0802154e-06 2.4962295e-05 3.7015587e-05 -8.6218528e-05 -2000.9941 0 Loop time of 0.237386 on 1 procs for 152 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 = -2000.99408695 -2000.99408695 -2000.99408695 Force two-norm initial, final = 0.00148713 1.09869e-07 Force max component initial, final = 0.00118887 6.19902e-08 Final line search alpha, max atom move = 1 6.19902e-08 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20451 | 0.20451 | 0.20451 | 0.0 | 86.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081768 | 0.0081768 | 0.0081768 | 0.0 | 3.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.07 Other | | 0.02449 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7872 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7872 -2000.9944 -2000.9944 -2.7563022 2.0411064 -3.0645009 -7.2455121 -2000.9944 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7872 -2000.9944 -2000.9944 -2.7563022 2.0411064 -3.0645009 -7.2455121 -2000.9944 0 7900 -2000.9944 -2000.9944 -0.045297808 -0.077409362 -0.060475798 0.0019917358 -2000.9944 0 8000 -2000.9944 -2000.9944 -0.0027720075 -0.005264506 0.01203132 -0.015082837 -2000.9944 0 8100 -2000.9944 -2000.9944 -0.00025991283 0.00010054299 -0.000346275 -0.00053400649 -2000.9944 0 8200 -2000.9944 -2000.9944 -1.3407514e-05 -7.7212162e-06 -3.666221e-05 4.1608844e-06 -2000.9944 0 8300 -2000.9944 -2000.9944 -1.6110964e-07 -1.0789873e-06 -6.4300172e-07 1.2386601e-06 -2000.9944 0 8372 -2000.9944 -2000.9944 1.3551589e-07 2.3507782e-07 -1.0155232e-07 2.7302218e-07 -2000.9944 0 Loop time of 0.825499 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 = -2000.99435523 -2000.99435524 -2000.99435524 Force two-norm initial, final = 0.00619249 2.75976e-10 Force max component initial, final = 0.00520944 1.963e-10 Final line search alpha, max atom move = 1 1.963e-10 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70617 | 0.70617 | 0.70617 | 0.0 | 85.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029796 | 0.029796 | 0.029796 | 0.0 | 3.61 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.08 Other | | 0.08872 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62674 ave 62674 max 62674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62674 Ave neighs/atom = 540.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8372 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8372 -2000.9942 -2000.9942 1.6466261 -1.2033366 1.8088038 4.3344111 -2000.9942 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 8372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8372 -2000.9942 -2000.9942 1.6466261 -1.2033366 1.8088038 4.3344111 -2000.9942 0 8400 -2000.9942 -2000.9942 0.51011757 0.40379067 0.17032248 0.95623957 -2000.9942 0 8500 -2000.9942 -2000.9942 0.00096693832 -0.0014642426 0.0018753858 0.0024896717 -2000.9942 0 8600 -2000.9942 -2000.9942 2.0691825e-05 2.8349546e-05 3.4045377e-05 -3.1944898e-07 -2000.9942 0 8700 -2000.9942 -2000.9942 4.6675348e-06 1.1321308e-05 2.3193419e-06 3.6195422e-07 -2000.9942 0 8800 -2000.9942 -2000.9942 6.5222491e-08 6.9037228e-08 9.4815793e-08 3.1814452e-08 -2000.9942 0 8843 -2000.9942 -2000.9942 -2.215779e-08 2.0685159e-08 -1.6502987e-08 -7.0655543e-08 -2000.9942 0 Loop time of 0.783184 on 1 procs for 471 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.99418383 -2000.99418384 -2000.99418384 Force two-norm initial, final = 0.00368731 7.30971e-11 Force max component initial, final = 0.00311639 5.08005e-11 Final line search alpha, max atom move = 1 5.08005e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67102 | 0.67102 | 0.67102 | 0.0 | 85.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027793 | 0.027793 | 0.027793 | 0.0 | 3.55 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.08 Other | | 0.08362 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8843 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8843 -2000.9941 -2000.9941 1.1097979 -0.83784084 1.2558934 2.911341 -2000.9941 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 8843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8843 -2000.9941 -2000.9941 1.1097979 -0.83784084 1.2558934 2.911341 -2000.9941 0 8900 -2000.9941 -2000.9941 -0.0030819381 -0.00076229374 -0.013502734 0.0050192132 -2000.9941 0 9000 -2000.9941 -2000.9941 -0.00013101788 -0.00011666242 2.0530358e-05 -0.00029692157 -2000.9941 0 9100 -2000.9941 -2000.9941 -1.8526321e-06 9.7756134e-07 -7.2225446e-07 -5.8132032e-06 -2000.9941 0 9129 -2000.9941 -2000.9941 3.5881392e-08 8.9822437e-08 -2.1278725e-07 2.3060899e-07 -2000.9941 0 Loop time of 0.485418 on 1 procs for 286 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.99408695 -2000.99408695 -2000.99408695 Force two-norm initial, final = 0.00250569 3.72436e-10 Force max component initial, final = 0.00209322 1.65805e-10 Final line search alpha, max atom move = 1 1.65805e-10 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41534 | 0.41534 | 0.41534 | 0.0 | 85.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017342 | 0.017342 | 0.017342 | 0.0 | 3.57 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.09 Other | | 0.05223 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9129 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9129 -2000.9941 -2000.9941 0.57295023 -0.47236041 0.70299011 1.488221 -2000.9941 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 9129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9129 -2000.9941 -2000.9941 0.57295023 -0.47236041 0.70299011 1.488221 -2000.9941 0 9200 -2000.9941 -2000.9941 0.00014369129 -0.00016935831 -0.00025092068 0.00085135285 -2000.9941 0 9300 -2000.9941 -2000.9941 -1.631285e-05 -2.7637647e-05 -6.9731596e-06 -1.4327745e-05 -2000.9941 0 9374 -2000.9941 -2000.9941 3.6059132e-07 8.5876812e-07 2.0426743e-07 1.8738415e-08 -2000.9941 0 Loop time of 0.394551 on 1 procs for 245 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 = -2000.99406459 -2000.99406459 -2000.99406459 Force two-norm initial, final = 0.00132655 6.46998e-10 Force max component initial, final = 0.00107001 6.17445e-10 Final line search alpha, max atom move = 1 6.17445e-10 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33885 | 0.33885 | 0.33885 | 0.0 | 85.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013716 | 0.013716 | 0.013716 | 0.0 | 3.48 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.07 Other | | 0.04167 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9374 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9374 -2000.9941 -2000.9941 0.036092405 -0.10689111 0.15009322 0.065075106 -2000.9941 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 9374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9374 -2000.9941 -2000.9941 0.036092405 -0.10689111 0.15009322 0.065075106 -2000.9941 0 9400 -2000.9941 -2000.9941 0.0033721402 0.005240317 8.9128164e-05 0.0047869755 -2000.9941 0 9500 -2000.9941 -2000.9941 8.5815953e-06 8.0107769e-06 7.8474752e-06 9.8865339e-06 -2000.9941 0 9540 -2000.9941 -2000.9941 2.5820419e-08 2.1911569e-08 1.112437e-08 4.4425317e-08 -2000.9941 0 Loop time of 0.281908 on 1 procs for 166 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 = -2000.99411676 -2000.99411676 -2000.99411676 Force two-norm initial, final = 0.000200449 7.37553e-11 Force max component initial, final = 0.000107915 3.19413e-11 Final line search alpha, max atom move = 1 3.19413e-11 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24143 | 0.24143 | 0.24143 | 0.0 | 85.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010186 | 0.010186 | 0.010186 | 0.0 | 3.61 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.09 Other | | 0.02995 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9540 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9540 -2000.9941 -2000.9941 0.049061531 0.0077630556 -0.0059346761 0.14535621 -2000.9941 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 9540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9540 -2000.9941 -2000.9941 0.049061531 0.0077630556 -0.0059346761 0.14535621 -2000.9941 0 9600 -2000.9941 -2000.9941 -0.00015158343 0.0010734138 -0.0017269142 0.00019875013 -2000.9941 0 9700 -2000.9941 -2000.9941 -4.071126e-08 -1.0310822e-06 3.65262e-07 5.4368639e-07 -2000.9941 0 9714 -2000.9941 -2000.9941 1.7902619e-08 4.2995956e-08 5.1252992e-08 -4.0541092e-08 -2000.9941 0 Loop time of 0.280836 on 1 procs for 174 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.99408136 -2000.99408136 -2000.99408136 Force two-norm initial, final = 0.000109176 9.47233e-11 Force max component initial, final = 0.000104509 3.68503e-11 Final line search alpha, max atom move = 1 3.68503e-11 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24067 | 0.24067 | 0.24067 | 0.0 | 85.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010294 | 0.010294 | 0.010294 | 0.0 | 3.67 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.09 Other | | 0.02958 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9714 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9714 -2000.9941 -2000.9941 -0.085152907 0.099128602 -0.14415741 -0.21042992 -2000.9941 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 9714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9714 -2000.9941 -2000.9941 -0.085152907 0.099128602 -0.14415741 -0.21042992 -2000.9941 0 9800 -2000.9941 -2000.9941 -8.4544889e-05 -0.00010810156 -0.00010802618 -3.7506925e-05 -2000.9941 0 9812 -2000.9941 -2000.9941 -6.3831076e-06 -1.7438288e-05 -3.0252273e-06 1.3141921e-06 -2000.9941 0 Loop time of 0.164723 on 1 procs for 98 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.99406459 -2000.99406459 -2000.99406459 Force two-norm initial, final = 0.000227835 1.43762e-08 Force max component initial, final = 0.000151297 1.25379e-08 Final line search alpha, max atom move = 1 1.25379e-08 Iterations, force evaluations = 98 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14085 | 0.14085 | 0.14085 | 0.0 | 85.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059278 | 0.0059278 | 0.0059278 | 0.0 | 3.60 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.09 Other | | 0.01777 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9812 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9812 -2000.9941 -2000.9941 -0.21937231 0.190477 -0.28238265 -0.56621126 -2000.9941 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 9812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9812 -2000.9941 -2000.9941 -0.21937231 0.190477 -0.28238265 -0.56621126 -2000.9941 0 9900 -2000.9941 -2000.9941 -0.00093622188 -0.00076334099 -0.0012278903 -0.00081743434 -2000.9941 0 10000 -2000.9941 -2000.9941 -4.8985363e-06 -2.2583836e-06 -5.1637105e-06 -7.2735148e-06 -2000.9941 0 10100 -2000.9941 -2000.9941 -9.4736722e-08 -1.6555809e-08 -1.2038636e-07 -1.47268e-07 -2000.9941 0 10110 -2000.9941 -2000.9941 -5.3285625e-09 -8.0820675e-07 1.4842308e-07 6.4379799e-07 -2000.9941 0 Loop time of 0.460827 on 1 procs for 298 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.99406646 -2000.99406646 -2000.99406646 Force two-norm initial, final = 0.000516572 7.58507e-10 Force max component initial, final = 0.0004071 5.81092e-10 Final line search alpha, max atom move = 1 5.81092e-10 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39696 | 0.39696 | 0.39696 | 0.0 | 86.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015969 | 0.015969 | 0.015969 | 0.0 | 3.47 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.08 Other | | 0.04742 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10110 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10110 -2000.9941 -2000.9941 0.12646021 -0.10666931 0.15846864 0.32758128 -2000.9941 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 10110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10110 -2000.9941 -2000.9941 0.12646021 -0.10666931 0.15846864 0.32758128 -2000.9941 0 10200 -2000.9941 -2000.9941 -1.0281157e-05 -0.00014096969 -0.00015800196 0.00026812818 -2000.9941 0 10300 -2000.9941 -2000.9941 -7.5890296e-07 -2.5763395e-06 -2.958329e-07 5.9546353e-07 -2000.9941 0 10347 -2000.9941 -2000.9941 1.389372e-07 1.0430077e-07 1.2652151e-07 1.8598933e-07 -2000.9941 0 Loop time of 0.391118 on 1 procs for 237 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.99406319 -2000.99406319 -2000.99406319 Force two-norm initial, final = 0.000294926 2.61654e-10 Force max component initial, final = 0.000235527 1.33724e-10 Final line search alpha, max atom move = 1 1.33724e-10 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33451 | 0.33451 | 0.33451 | 0.0 | 85.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014503 | 0.014503 | 0.014503 | 0.0 | 3.71 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.09 Other | | 0.04169 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10347 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10347 -2000.9941 -2000.9941 0.092907051 -0.083826666 0.1239128 0.23863502 -2000.9941 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 10347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10347 -2000.9941 -2000.9941 0.092907051 -0.083826666 0.1239128 0.23863502 -2000.9941 0 10400 -2000.9941 -2000.9941 9.6648869e-05 -0.0012499091 -6.2547784e-05 0.0016024035 -2000.9941 0 10500 -2000.9941 -2000.9941 3.7304601e-08 -1.6523986e-06 -6.7069505e-07 2.4350074e-06 -2000.9941 0 10524 -2000.9941 -2000.9941 -2.8165321e-08 3.8983776e-08 -3.1505435e-09 -1.2032919e-07 -2000.9941 0 Loop time of 0.277521 on 1 procs for 177 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.99406459 -2000.99406459 -2000.99406459 Force two-norm initial, final = 0.000221763 1.66991e-10 Force max component initial, final = 0.000171576 8.65153e-11 Final line search alpha, max atom move = 1 8.65153e-11 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23864 | 0.23864 | 0.23864 | 0.0 | 85.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098672 | 0.0098672 | 0.0098672 | 0.0 | 3.56 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.09 Other | | 0.0287 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10524 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10524 -2000.9941 -2000.9941 -0.042259208 0.039058146 -0.057636731 -0.10819904 -2000.9941 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 10524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10524 -2000.9941 -2000.9941 -0.042259208 0.039058146 -0.057636731 -0.10819904 -2000.9941 0 10600 -2000.9941 -2000.9941 4.96354e-05 -0.00010083373 2.1504197e-05 0.00022823574 -2000.9941 0 10659 -2000.9941 -2000.9941 2.1099839e-07 1.6991328e-07 2.5403562e-07 2.0904626e-07 -2000.9941 0 Loop time of 0.217265 on 1 procs for 135 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.99406331 -2000.99406331 -2000.99406331 Force two-norm initial, final = 0.00010178 2.87209e-10 Force max component initial, final = 7.77939e-05 1.82649e-10 Final line search alpha, max atom move = 1 1.82649e-10 Iterations, force evaluations = 135 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18611 | 0.18611 | 0.18611 | 0.0 | 85.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074992 | 0.0074992 | 0.0074992 | 0.0 | 3.45 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.09 Other | | 0.02344 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10659 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10659 -2000.9941 -2000.9941 -0.050647285 0.044768672 -0.066275388 -0.13043514 -2000.9941 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 10659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10659 -2000.9941 -2000.9941 -0.050647285 0.044768672 -0.066275388 -0.13043514 -2000.9941 0 10700 -2000.9941 -2000.9941 8.8289362e-05 -0.00053632208 0.00065280101 0.00014838916 -2000.9941 0 10794 -2000.9941 -2000.9941 3.35482e-07 -1.274586e-06 1.5669693e-06 7.140627e-07 -2000.9941 0 Loop time of 0.211968 on 1 procs for 135 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.99406319 -2000.99406319 -2000.99406319 Force two-norm initial, final = 0.000120004 1.54914e-09 Force max component initial, final = 9.37814e-05 1.12663e-09 Final line search alpha, max atom move = 1 1.12663e-09 Iterations, force evaluations = 135 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18262 | 0.18262 | 0.18262 | 0.0 | 86.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073357 | 0.0073357 | 0.0073357 | 0.0 | 3.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.06 Other | | 0.02186 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10794 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10794 -2000.9941 -2000.9941 -0.059035452 0.050477635 -0.074912986 -0.15267101 -2000.9941 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 10794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10794 -2000.9941 -2000.9941 -0.059035452 0.050477635 -0.074912986 -0.15267101 -2000.9941 0 10800 -2000.9941 -2000.9941 -0.0037037897 -0.047083609 -0.022242558 0.058214798 -2000.9941 0 10851 -2000.9941 -2000.9941 -9.3663279e-06 3.6744312e-05 -0.00027866002 0.00021381673 -2000.9941 0 Loop time of 0.092355 on 1 procs for 57 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.99406424 -2000.99406424 -2000.99406424 Force two-norm initial, final = 0.000138296 3.14781e-07 Force max component initial, final = 0.000109769 2.00353e-07 Final line search alpha, max atom move = 1 2.00353e-07 Iterations, force evaluations = 57 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079376 | 0.079376 | 0.079376 | 0.0 | 85.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031495 | 0.0031495 | 0.0031495 | 0.0 | 3.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.03 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.06 Other | | 0.00975 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10851 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10851 -2000.9941 -2000.9941 0.030557106 -0.025916542 0.038258537 0.079329324 -2000.9941 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 10851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10851 -2000.9941 -2000.9941 0.030557106 -0.025916542 0.038258537 0.079329324 -2000.9941 0 10900 -2000.9941 -2000.9941 -0.00011619687 -0.0002942794 9.4335768e-05 -0.00014864697 -2000.9941 0 11000 -2000.9941 -2000.9941 -1.9140246e-07 -2.570243e-07 -1.779319e-07 -1.3925117e-07 -2000.9941 0 11075 -2000.9941 -2000.9941 1.2984185e-08 6.8519834e-08 1.5406892e-08 -4.4974173e-08 -2000.9941 0 Loop time of 0.359792 on 1 procs for 224 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.99406357 -2000.99406357 -2000.99406357 Force two-norm initial, final = 7.14783e-05 7.15403e-11 Force max component initial, final = 5.70369e-05 4.9265e-11 Final line search alpha, max atom move = 1 4.9265e-11 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30847 | 0.30847 | 0.30847 | 0.0 | 85.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012924 | 0.012924 | 0.012924 | 0.0 | 3.59 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.09 Other | | 0.03802 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11075 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11075 -2000.9941 -2000.9941 0.028469411 -0.024525613 0.036377479 0.073556367 -2000.9941 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 11075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11075 -2000.9941 -2000.9941 0.028469411 -0.024525613 0.036377479 0.073556367 -2000.9941 0 11100 -2000.9941 -2000.9941 -0.0012202611 -0.0010093557 -0.001356599 -0.0012948286 -2000.9941 0 11200 -2000.9941 -2000.9941 -1.8978881e-07 -2.5822453e-07 -1.9341336e-07 -1.1772852e-07 -2000.9941 0 11260 -2000.9941 -2000.9941 8.476048e-09 5.284164e-08 -2.2302114e-08 -5.1113816e-09 -2000.9941 0 Loop time of 0.293486 on 1 procs for 185 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.99406319 -2000.99406319 -2000.99406319 Force two-norm initial, final = 6.68597e-05 9.9319e-11 Force max component initial, final = 5.28862e-05 3.79925e-11 Final line search alpha, max atom move = 1 3.79925e-11 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25129 | 0.25129 | 0.25129 | 0.0 | 85.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010627 | 0.010627 | 0.010627 | 0.0 | 3.62 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.09 Other | | 0.03126 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11260 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11260 -2000.9941 -2000.9941 0.026372331 -0.023098023 0.034217709 0.067997305 -2000.9941 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 11260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11260 -2000.9941 -2000.9941 0.026372331 -0.023098023 0.034217709 0.067997305 -2000.9941 0 11300 -2000.9941 -2000.9941 0.00083347773 0.00046483578 0.00051624739 0.00151935 -2000.9941 0 11400 -2000.9941 -2000.9941 3.0873711e-06 4.0705102e-06 2.0497805e-06 3.1418227e-06 -2000.9941 0 11500 -2000.9941 -2000.9941 -4.3774445e-08 -6.6103354e-08 9.4687897e-08 -1.5990788e-07 -2000.9941 0 11572 -2000.9941 -2000.9941 -1.2990338e-08 -1.9213441e-08 2.8414624e-09 -2.2599036e-08 -2000.9941 0 Loop time of 0.511306 on 1 procs for 312 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.99406311 -2000.99406311 -2000.99406311 Force two-norm initial, final = 6.22861e-05 4.17461e-11 Force max component initial, final = 4.88893e-05 1.62485e-11 Final line search alpha, max atom move = 1 1.62485e-11 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43833 | 0.43833 | 0.43833 | 0.0 | 85.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017811 | 0.017811 | 0.017811 | 0.0 | 3.48 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.07 Other | | 0.05472 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11572 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11572 -2000.9941 -2000.9941 0.024275229 -0.021670491 0.032058 0.062438176 -2000.9941 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 11572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11572 -2000.9941 -2000.9941 0.024275229 -0.021670491 0.032058 0.062438176 -2000.9941 0 11600 -2000.9941 -2000.9941 -4.3810114e-05 0.00051353194 -0.00051033687 -0.00013462541 -2000.9941 0 11700 -2000.9941 -2000.9941 1.5183019e-08 -1.4022034e-08 -1.8904343e-07 2.4861452e-07 -2000.9941 0 11749 -2000.9941 -2000.9941 1.5680686e-08 3.1531033e-08 4.8055245e-10 1.5030473e-08 -2000.9941 0 Loop time of 0.286672 on 1 procs for 177 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 = -2000.99406331 -2000.99406331 -2000.99406331 Force two-norm initial, final = 5.77201e-05 4.34041e-11 Force max component initial, final = 4.48923e-05 2.26705e-11 Final line search alpha, max atom move = 1 2.26705e-11 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24588 | 0.24588 | 0.24588 | 0.0 | 85.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010451 | 0.010451 | 0.010451 | 0.0 | 3.65 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.09 Other | | 0.03004 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11749 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11749 -2000.9941 -2000.9941 -0.011875463 0.010656812 -0.015759022 -0.030524178 -2000.9941 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 11749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11749 -2000.9941 -2000.9941 -0.011875463 0.010656812 -0.015759022 -0.030524178 -2000.9941 0 11800 -2000.9941 -2000.9941 0.00019122123 0.00019494079 0.00021227941 0.00016644349 -2000.9941 0 11900 -2000.9941 -2000.9941 1.009039e-07 8.2189828e-08 6.6738328e-08 1.5378353e-07 -2000.9941 0 11950 -2000.9941 -2000.9941 -9.2822693e-08 -1.1970877e-07 -2.4921205e-07 9.0452737e-08 -2000.9941 0 Loop time of 0.315375 on 1 procs for 201 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 = -2000.99406317 -2000.99406317 -2000.99406317 Force two-norm initial, final = 2.829e-05 2.19663e-10 Force max component initial, final = 2.19465e-05 1.79181e-10 Final line search alpha, max atom move = 1 1.79181e-10 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27105 | 0.27105 | 0.27105 | 0.0 | 85.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011378 | 0.011378 | 0.011378 | 0.0 | 3.61 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.09 Other | | 0.03261 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11950 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11950 -2000.9941 -2000.9941 -0.012399841 0.011013561 -0.016299204 -0.031913879 -2000.9941 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 11950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11950 -2000.9941 -2000.9941 -0.012399841 0.011013561 -0.016299204 -0.031913879 -2000.9941 0 12000 -2000.9941 -2000.9941 -6.1437304e-05 0.00031726632 -0.00047207111 -2.9507115e-05 -2000.9941 0 12097 -2000.9941 -2000.9941 -1.4639555e-07 6.2121979e-07 -5.1011775e-07 -5.5028867e-07 -2000.9941 0 Loop time of 0.240116 on 1 procs for 147 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.99406311 -2000.99406311 -2000.99406311 Force two-norm initial, final = 2.94304e-05 7.13739e-10 Force max component initial, final = 2.29457e-05 4.4665e-10 Final line search alpha, max atom move = 1 4.4665e-10 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20614 | 0.20614 | 0.20614 | 0.0 | 85.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084949 | 0.0084949 | 0.0084949 | 0.0 | 3.54 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.07 Other | | 0.02528 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12097 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12097 -2000.9941 -2000.9941 -0.012924163 0.011371203 -0.016839397 -0.033304295 -2000.9941 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 12097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12097 -2000.9941 -2000.9941 -0.012924163 0.011371203 -0.016839397 -0.033304295 -2000.9941 0 12100 -2000.9941 -2000.9941 0.0031552239 -0.020072703 0.064235301 -0.034696926 -2000.9941 0 12200 -2000.9941 -2000.9941 4.8609998e-06 8.9775245e-06 2.7871936e-07 5.3267556e-06 -2000.9941 0 12257 -2000.9941 -2000.9941 2.9366247e-08 -4.5530423e-08 4.8255372e-08 8.5373792e-08 -2000.9941 0 Loop time of 0.268253 on 1 procs for 160 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.99406311 -2000.99406311 -2000.99406311 Force two-norm initial, final = 3.05725e-05 2.04959e-10 Force max component initial, final = 2.39454e-05 6.13828e-11 Final line search alpha, max atom move = 1 6.13828e-11 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22999 | 0.22999 | 0.22999 | 0.0 | 85.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092685 | 0.0092685 | 0.0092685 | 0.0 | 3.46 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.07 Other | | 0.02875 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12257 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12257 -2000.9941 -2000.9941 0.0065275737 -0.00572995 0.0084869858 0.016825685 -2000.9941 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 12257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12257 -2000.9941 -2000.9941 0.0065275737 -0.00572995 0.0084869858 0.016825685 -2000.9941 0 12300 -2000.9941 -2000.9941 -2.9232575e-05 -0.0001111126 4.8652851e-05 -2.5237976e-05 -2000.9941 0 12357 -2000.9941 -2000.9941 -5.1372584e-07 4.0730948e-06 -2.8365069e-06 -2.7777654e-06 -2000.9941 0 Loop time of 0.16627 on 1 procs for 100 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.9940631 -2000.9940631 -2000.9940631 Force two-norm initial, final = 1.54288e-05 4.11617e-09 Force max component initial, final = 1.20975e-05 2.92851e-09 Final line search alpha, max atom move = 1 2.92851e-09 Iterations, force evaluations = 100 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14201 | 0.14201 | 0.14201 | 0.0 | 85.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058932 | 0.0058932 | 0.0058932 | 0.0 | 3.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.08 Other | | 0.01821 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12357 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12357 -2000.9941 -2000.9941 0.0063959629 -0.0056366067 0.0083491172 0.016475378 -2000.9941 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 12357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12357 -2000.9941 -2000.9941 0.0063959629 -0.0056366067 0.0083491172 0.016475378 -2000.9941 0 12400 -2000.9941 -2000.9941 6.8657294e-08 -1.9619301e-05 1.9641535e-05 1.8373754e-07 -2000.9941 0 12500 -2000.9941 -2000.9941 4.8263827e-07 8.7342558e-07 1.2504386e-06 -6.7594937e-07 -2000.9941 0 12543 -2000.9941 -2000.9941 2.1455722e-07 4.7384406e-08 5.1973241e-07 7.6554845e-08 -2000.9941 0 Loop time of 0.305787 on 1 procs for 186 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.99406311 -2000.99406311 -2000.99406311 Force two-norm initial, final = 1.514e-05 3.80424e-10 Force max component initial, final = 1.18456e-05 3.73682e-10 Final line search alpha, max atom move = 1 3.73682e-10 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26172 | 0.26172 | 0.26172 | 0.0 | 85.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011081 | 0.011081 | 0.011081 | 0.0 | 3.62 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.09 Other | | 0.03266 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12543 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12543 -2000.9941 -2000.9941 -0.0031816398 0.0028092336 -0.0041585832 -0.0081955699 -2000.9941 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 12543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12543 -2000.9941 -2000.9941 -0.0031816398 0.0028092336 -0.0041585832 -0.0081955699 -2000.9941 0 12600 -2000.9941 -2000.9941 7.0931978e-05 7.4043847e-05 6.5296466e-05 7.3455619e-05 -2000.9941 0 12700 -2000.9941 -2000.9941 3.1565031e-07 1.0562369e-07 1.2525657e-07 7.1607065e-07 -2000.9941 0 12782 -2000.9941 -2000.9941 1.4111597e-07 6.6597395e-08 2.7832008e-07 7.8430434e-08 -2000.9941 0 Loop time of 0.400174 on 1 procs for 239 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.9940631 -2000.9940631 -2000.9940631 Force two-norm initial, final = 7.53575e-06 2.15624e-10 Force max component initial, final = 5.89252e-06 2.00109e-10 Final line search alpha, max atom move = 1 2.00109e-10 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34267 | 0.34267 | 0.34267 | 0.0 | 85.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014369 | 0.014369 | 0.014369 | 0.0 | 3.59 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.08 Other | | 0.04276 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12782 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12782 -2000.9941 -2000.9941 -0.0032144811 0.0028315594 -0.0041925724 -0.0082824302 -2000.9941 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 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 : 12782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12782 -2000.9941 -2000.9941 -0.0032144811 0.0028315594 -0.0041925724 -0.0082824302 -2000.9941 0 12800 -2000.9941 -2000.9941 -0.0001034601 -9.7456047e-05 -0.00010056556 -0.00011235869 -2000.9941 0 12900 -2000.9941 -2000.9941 2.0180126e-08 -2.2307885e-08 3.0922195e-09 7.9756043e-08 -2000.9941 0 12912 -2000.9941 -2000.9941 1.4888818e-07 1.3220305e-07 1.3333086e-07 1.8113063e-07 -2000.9941 0 Loop time of 0.200328 on 1 procs for 130 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2000.9940631 -2000.9940631 -2000.9940631 Force two-norm initial, final = 7.60718e-06 2.06134e-10 Force max component initial, final = 5.95497e-06 1.30231e-10 Final line search alpha, max atom move = 1 1.30231e-10 Iterations, force evaluations = 130 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17254 | 0.17254 | 0.17254 | 0.0 | 86.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068769 | 0.0068769 | 0.0068769 | 0.0 | 3.43 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.07 Other | | 0.02071 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62650 ave 62650 max 62650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62650 Ave neighs/atom = 540.086 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:24 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.41065 3.41065 3.41065 Created orthogonal box = (0 0 0) to (4.17718 2.41169 114.21) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.56957 4.82339 5.90742 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.8377 ghost atom cutoff = 10.8377 binsize = 5.41886, bins = 1 1 22 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) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -1966.2283 -1966.2283 246320.91 -19441.257 -19441.257 777845.26 -1966.2283 0 100 -1996.5837 -1996.5837 -8752.1204 1336.6061 -22184.444 -5408.5237 -1996.5837 0 200 -1996.7255 -1996.7255 100.02935 1701.2938 -1066.9795 -334.22616 -1996.7255 0 300 -1996.7815 -1996.7815 -2889.0917 -4449.7921 -516.13799 -3701.3452 -1996.7815 0 400 -1996.8012 -1996.8012 -563.20119 -638.1149 -1135.4031 83.914416 -1996.8012 0 500 -1996.8783 -1996.8783 49251.492 102158.34 36701.68 8894.4567 -1996.8783 0 600 -2001.8822 -2001.8822 -3120.6959 -8095.95 -19998.938 18732.801 -2001.8822 0 700 -2002.939 -2002.939 -13347.237 -5300.3047 -15866.553 -18874.854 -2002.939 0 800 -2003.6927 -2003.6927 2522.9355 -1850.7922 2734.4749 6685.1238 -2003.6927 0 900 -2003.8222 -2003.8222 -1102.6541 747.40573 820.73303 -4876.1009 -2003.8222 0 1000 -2003.9543 -2003.9543 343.66988 660.49819 517.31085 -146.79941 -2003.9543 0 1100 -2004.0205 -2004.0205 -33.322628 152.78355 74.814598 -327.56603 -2004.0205 0 1200 -2004.0378 -2004.0378 -232.44113 -230.61913 -99.471934 -367.23232 -2004.0378 0 1300 -2004.0481 -2004.0481 -664.01194 405.08542 -1204.5133 -1192.608 -2004.0481 0 1400 -2004.0693 -2004.0693 -10.728256 944.85528 -709.67519 -267.36486 -2004.0693 0 1500 -2004.0704 -2004.0704 49.301391 54.1779 40.507031 53.219242 -2004.0704 0 1600 -2004.0718 -2004.0718 383.30365 265.69155 367.66445 516.55496 -2004.0718 0 1700 -2004.0722 -2004.0722 5.2125195 -2.5859843 12.360688 5.8628546 -2004.0722 0 1800 -2004.0722 -2004.0722 4.6597314 -2.2637112 12.379326 3.8635799 -2004.0722 0 1900 -2004.0722 -2004.0722 -0.98635557 3.7312036 -1.5930931 -5.0971772 -2004.0722 0 2000 -2004.0722 -2004.0722 -0.08296039 -0.2265266 0.11957677 -0.14193134 -2004.0722 0 2100 -2004.0722 -2004.0722 -0.23878716 -0.47202739 0.16856514 -0.41289924 -2004.0722 0 2200 -2004.0722 -2004.0722 -0.064565296 -0.026715796 -0.23666996 0.069689868 -2004.0722 0 2300 -2004.0722 -2004.0722 -0.0027834518 -0.0026605876 -0.0040837492 -0.0016060185 -2004.0722 0 2400 -2004.0722 -2004.0722 -0.00048597504 -0.0039285602 0.0026902384 -0.00021960335 -2004.0722 0 2500 -2004.0722 -2004.0722 1.0070262e-05 2.6017079e-05 1.1603694e-05 -7.4099874e-06 -2004.0722 0 2600 -2004.0722 -2004.0722 7.8038125e-06 0.00017235123 -0.00014821822 -7.2156703e-07 -2004.0722 0 2700 -2004.0722 -2004.0722 -3.6296432e-07 9.3256854e-07 -2.1699332e-06 1.4847171e-07 -2004.0722 0 2800 -2004.0722 -2004.0722 3.8225615e-08 2.3559658e-07 -6.7196217e-08 -5.3723518e-08 -2004.0722 0 2867 -2004.0722 -2004.0722 2.4039816e-08 4.8306234e-08 3.1925484e-08 -8.1122694e-09 -2004.0722 0 Loop time of 6.05366 on 1 procs for 2867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1966.22831984 -2004.07221981 -2004.07221981 Force two-norm initial, final = 626.697 5.29604e-11 Force max component initial, final = 558.589 3.47724e-11 Final line search alpha, max atom move = 1 3.47724e-11 Iterations, force evaluations = 2867 5728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9804 | 3.9804 | 3.9804 | 0.0 | 65.75 Neigh | 1.296 | 1.296 | 1.296 | 0.0 | 21.41 Comm | 0.25706 | 0.25706 | 0.25706 | 0.0 | 4.25 Output | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5193 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8008 ave 8008 max 8008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 1108 Dangerous builds = 663 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.583 | 4.583 | 4.583 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2867 -1966.0053 -1966.0053 245066.12 51115.055 -87941.938 772025.24 -1966.0053 0 2900 -1995.2577 -1995.2577 -27268.078 -9048.0085 -45154.736 -27601.49 -1995.2577 0 3000 -1996.0147 -1996.0147 -2853.9176 -3641.0382 -4295.4966 -625.21784 -1996.0147 0 3100 -1996.2116 -1996.2116 611.21142 2690.8289 -2460.8012 1603.6065 -1996.2116 0 3200 -2001.4477 -2001.4477 5050.4082 7600.3335 5598.3224 1952.5688 -2001.4477 0 3300 -2003.1987 -2003.1987 8474.8254 11126.255 14873.455 -575.23381 -2003.1987 0 3400 -2003.6606 -2003.6606 -17.452833 843.45761 762.65495 -1658.4711 -2003.6606 0 3500 -2003.9503 -2003.9503 -3220.9513 713.90627 -1669.0002 -8707.76 -2003.9503 0 3600 -2004.3796 -2004.3796 5367.5111 2437.8045 6807.2155 6857.5133 -2004.3796 0 3700 -2004.4874 -2004.4874 -545.37871 -1506.3956 -288.00695 158.2664 -2004.4874 0 3800 -2004.5069 -2004.5069 526.20741 712.86059 367.30542 498.45624 -2004.5069 0 3900 -2004.5151 -2004.5151 -395.82843 -583.65499 -191.80665 -412.02364 -2004.5151 0 4000 -2004.5196 -2004.5196 -581.49034 -1166.229 -666.01594 87.773885 -2004.5196 0 4100 -2004.522 -2004.522 855.08505 1351.8739 1954.5272 -741.14596 -2004.522 0 4200 -2004.5227 -2004.5227 50.200213 32.224 35.517991 82.858647 -2004.5227 0 4300 -2004.5234 -2004.5234 -75.817237 -76.28092 -54.044775 -97.126016 -2004.5234 0 4400 -2004.5242 -2004.5242 -6.3070144 -25.489212 9.7518403 -3.1836714 -2004.5242 0 4500 -2004.5244 -2004.5244 -159.78984 -355.60841 12.416648 -136.17776 -2004.5244 0 4600 -2004.5248 -2004.5248 -171.38463 -375.97639 -176.58149 38.403998 -2004.5248 0 4700 -2004.5249 -2004.5249 -1.7487682 -8.4780556 10.82692 -7.5951686 -2004.5249 0 4800 -2004.5249 -2004.5249 12.191915 18.019924 5.3224151 13.233405 -2004.5249 0 4900 -2004.5249 -2004.5249 0.17649048 11.559107 -15.1421 4.1124639 -2004.5249 0 5000 -2004.5249 -2004.5249 -17.118522 -7.523259 16.117992 -59.950298 -2004.5249 0 5100 -2004.5249 -2004.5249 -1.5021504 -3.6135509 3.0468013 -3.9397017 -2004.5249 0 5200 -2004.5249 -2004.5249 -0.36792966 -0.5610434 -2.3533711 1.8106255 -2004.5249 0 5300 -2004.5249 -2004.5249 -1.2405106 -0.30132227 -1.3782808 -2.0419286 -2004.5249 0 5400 -2004.5249 -2004.5249 0.41567259 -0.15557576 2.4897425 -1.087149 -2004.5249 0 5474 -2004.5249 -2004.5249 0.1692516 0.18308991 0.66260162 -0.33793671 -2004.5249 0 Loop time of 5.70582 on 1 procs for 2607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1966.00527701 -2004.52490968 -2004.52490968 Force two-norm initial, final = 625.192 0.000741567 Force max component initial, final = 554.487 0.000476903 Final line search alpha, max atom move = 1 0.000476903 Iterations, force evaluations = 2607 5210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5832 | 3.5832 | 3.5832 | 0.0 | 62.80 Neigh | 1.4122 | 1.4122 | 1.4122 | 0.0 | 24.75 Comm | 0.24503 | 0.24503 | 0.24503 | 0.0 | 4.29 Output | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4647 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 1224 Dangerous builds = 720 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5474 -2004.5692 -2004.5692 386.75524 522.64932 523.71962 113.8968 -2004.5692 0 5500 -2004.5692 -2004.5692 -2.3685206 -4.2739781 0.48964915 -3.3212329 -2004.5692 0 5600 -2004.5692 -2004.5692 0.49896698 -0.11098845 0.57708457 1.0308048 -2004.5692 0 5700 -2004.5692 -2004.5692 0.19105253 0.16384778 0.30951388 0.099795932 -2004.5692 0 5800 -2004.5692 -2004.5692 0.047566057 0.068575572 -0.028722363 0.10284496 -2004.5692 0 5900 -2004.5692 -2004.5692 3.4356953e-05 -0.0038844824 -0.0080152455 0.012002799 -2004.5692 0 6000 -2004.5692 -2004.5692 -1.6500556e-06 -2.269226e-05 1.2502651e-05 5.2394422e-06 -2004.5692 0 6082 -2004.5692 -2004.5692 6.2649847e-08 8.0230088e-08 -5.769213e-10 1.0829637e-07 -2004.5692 0 Loop time of 1.02118 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 = -2004.56921017 -2004.56921416 -2004.56921416 Force two-norm initial, final = 0.53767 1.59435e-10 Force max component initial, final = 0.376101 7.77729e-11 Final line search alpha, max atom move = 1 7.77729e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86822 | 0.86822 | 0.86822 | 0.0 | 85.02 Neigh | 0.0096521 | 0.0096521 | 0.0096521 | 0.0 | 0.95 Comm | 0.036746 | 0.036746 | 0.036746 | 0.0 | 3.60 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.03 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.08 Other | | 0.1055 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62698 ave 62698 max 62698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62698 Ave neighs/atom = 540.5 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 : 6082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6082 -1999.9424 -1999.9424 32290.835 -38290.076 51024.885 84137.698 -1999.9424 0 6100 -2000.8905 -2000.8905 -11694.963 -10637.52 -14407.969 -10039.399 -2000.8905 0 6200 -2001.016 -2001.016 -199.77713 905.07084 804.54658 -2308.9488 -2001.016 0 6300 -2001.0172 -2001.0172 -111.54566 -211.73127 -126.62329 3.7175816 -2001.0172 0 6400 -2001.0172 -2001.0172 -0.12823381 -7.0660643 5.7235607 0.9578021 -2001.0172 0 6500 -2001.0172 -2001.0172 0.00055309069 -0.007499966 0.010718091 -0.0015588527 -2001.0172 0 6600 -2001.0172 -2001.0172 7.1710622e-05 8.6001619e-05 8.6184167e-05 4.2946079e-05 -2001.0172 0 6700 -2001.0172 -2001.0172 -3.0848764e-07 -1.1951885e-07 -4.2382606e-07 -3.82118e-07 -2001.0172 0 6800 -2001.0172 -2001.0172 1.3088089e-09 7.6735096e-09 1.2585449e-08 -1.6332532e-08 -2001.0172 0 6824 -2001.0172 -2001.0172 -8.107509e-08 -1.0164553e-07 1.0649927e-08 -1.5222966e-07 -2001.0172 0 Loop time of 1.40878 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.942425 -2001.0172088 -2001.0172088 Force two-norm initial, final = 78.8235 1.40557e-10 Force max component initial, final = 60.4233 1.09294e-10 Final line search alpha, max atom move = 1 1.09294e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0307 | 1.0307 | 1.0307 | 0.0 | 73.17 Neigh | 0.19249 | 0.19249 | 0.19249 | 0.0 | 13.66 Comm | 0.056063 | 0.056063 | 0.056063 | 0.0 | 3.98 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.06 Other | | 0.1284 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 170 Dangerous builds = 98 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6824 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6824 -2001.0155 -2001.0155 12.712609 -8.6864705 13.10832 33.715979 -2001.0155 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 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 : 6824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6824 -2001.0155 -2001.0155 12.712609 -8.6864705 13.10832 33.715979 -2001.0155 0 6900 -2001.0155 -2001.0155 0.2395152 0.69255441 0.39168422 -0.36569303 -2001.0155 0 7000 -2001.0155 -2001.0155 0.5625777 0.76438531 0.29612962 0.62721817 -2001.0155 0 7100 -2001.0155 -2001.0155 0.12593088 0.30595549 0.21540687 -0.14356971 -2001.0155 0 7200 -2001.0155 -2001.0155 0.078207525 0.048292701 0.075015903 0.11131397 -2001.0155 0 7300 -2001.0155 -2001.0155 0.00024791629 -1.2030517e-05 0.00032279955 0.00043297983 -2001.0155 0 7400 -2001.0155 -2001.0155 1.443737e-06 2.2917238e-05 -1.1825855e-05 -6.7601721e-06 -2001.0155 0 7500 -2001.0155 -2001.0155 9.9123508e-08 -7.6688884e-07 1.5878228e-06 -5.2356347e-07 -2001.0155 0 7502 -2001.0155 -2001.0155 -8.4497145e-08 1.332736e-08 -1.1677434e-07 -1.5004446e-07 -2001.0155 0 Loop time of 1.12368 on 1 procs for 678 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.01547914 -2001.01547937 -2001.01547937 Force two-norm initial, final = 0.0280634 3.09357e-10 Force max component initial, final = 0.0242417 1.07881e-10 Final line search alpha, max atom move = 1 1.07881e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95621 | 0.95621 | 0.95621 | 0.0 | 85.10 Neigh | 0.0081561 | 0.0081561 | 0.0081561 | 0.0 | 0.73 Comm | 0.040479 | 0.040479 | 0.040479 | 0.0 | 3.60 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.08 Other | | 0.1178 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62538 ave 62538 max 62538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62538 Ave neighs/atom = 539.121 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7502 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7502 -2001.0149 -2001.0149 4.1259751 -2.8398921 4.2643842 10.953433 -2001.0149 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 7502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7502 -2001.0149 -2001.0149 4.1259751 -2.8398921 4.2643842 10.953433 -2001.0149 0 7600 -2001.0149 -2001.0149 0.0094563349 -0.014753541 0.0038482659 0.03927428 -2001.0149 0 7700 -2001.0149 -2001.0149 0.0011117374 0.0083070816 -0.0044002779 -0.00057159154 -2001.0149 0 7800 -2001.0149 -2001.0149 0.00017685177 6.4012962e-05 0.0014612607 -0.00099471831 -2001.0149 0 7900 -2001.0149 -2001.0149 4.5703162e-05 9.1792827e-06 4.8842905e-05 7.9087298e-05 -2001.0149 0 7958 -2001.0149 -2001.0149 -1.4962484e-07 -7.6192268e-09 -2.747462e-07 -1.6650908e-07 -2001.0149 0 Loop time of 0.747819 on 1 procs for 456 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.01494189 -2001.01494191 -2001.01494191 Force two-norm initial, final = 0.00914219 2.39201e-10 Force max component initial, final = 0.00787548 1.97542e-10 Final line search alpha, max atom move = 1 1.97542e-10 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64182 | 0.64182 | 0.64182 | 0.0 | 85.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026407 | 0.026407 | 0.026407 | 0.0 | 3.53 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.07 Other | | 0.07891 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7958 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7958 -2001.0156 -2001.0156 -4.4605003 3.0051611 -4.5777644 -11.808898 -2001.0156 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 7958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7958 -2001.0156 -2001.0156 -4.4605003 3.0051611 -4.5777644 -11.808898 -2001.0156 0 8000 -2001.0156 -2001.0156 0.033942984 0.10633827 0.07631435 -0.08082367 -2001.0156 0 8100 -2001.0156 -2001.0156 -0.0030447164 -0.0029228772 -0.0036134647 -0.0025978072 -2001.0156 0 8200 -2001.0156 -2001.0156 0.00039375014 0.00020391107 0.00066302956 0.0003143098 -2001.0156 0 8300 -2001.0156 -2001.0156 -3.3202186e-08 -3.1687716e-09 5.0968251e-07 -6.0612029e-07 -2001.0156 0 8373 -2001.0156 -2001.0156 3.032862e-08 3.2006231e-08 4.4305989e-08 1.467364e-08 -2001.0156 0 Loop time of 0.687259 on 1 procs for 415 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.01559655 -2001.01559658 -2001.01559658 Force two-norm initial, final = 0.00978446 7.90669e-11 Force max component initial, final = 0.00849056 3.18558e-11 Final line search alpha, max atom move = 1 3.18558e-11 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59012 | 0.59012 | 0.59012 | 0.0 | 85.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024252 | 0.024252 | 0.024252 | 0.0 | 3.53 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.08 Other | | 0.07226 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8373 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8373 -2001.0151 -2001.0151 3.3037256 -2.233363 3.3943725 8.7501673 -2001.0151 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 8373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8373 -2001.0151 -2001.0151 3.3037256 -2.233363 3.3943725 8.7501673 -2001.0151 0 8400 -2001.0151 -2001.0151 -0.22486955 0.95276062 -0.37976448 -1.2476048 -2001.0151 0 8500 -2001.0151 -2001.0151 -0.00050836289 -0.00058917089 -0.00041088914 -0.00052502863 -2001.0151 0 8600 -2001.0151 -2001.0151 -8.3457759e-06 -6.8441198e-07 -1.0361391e-05 -1.3991524e-05 -2001.0151 0 8634 -2001.0151 -2001.0151 -8.642439e-07 -1.2273883e-06 -4.2385633e-07 -9.414871e-07 -2001.0151 0 Loop time of 0.422837 on 1 procs for 261 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 = -2001.01512022 -2001.01512023 -2001.01512023 Force two-norm initial, final = 0.00725749 1.26379e-09 Force max component initial, final = 0.00629134 8.82488e-10 Final line search alpha, max atom move = 1 8.82488e-10 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36269 | 0.36269 | 0.36269 | 0.0 | 85.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01523 | 0.01523 | 0.01523 | 0.0 | 3.60 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.08 Other | | 0.04451 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8634 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8634 -2001.0149 -2001.0149 1.157054 -0.77201714 1.1837232 3.0594559 -2001.0149 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 8634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8634 -2001.0149 -2001.0149 1.157054 -0.77201714 1.1837232 3.0594559 -2001.0149 0 8700 -2001.0149 -2001.0149 0.00034321321 0.0051577552 -0.0042486239 0.0001205084 -2001.0149 0 8800 -2001.0149 -2001.0149 1.111665e-06 -1.3394777e-05 7.8296465e-06 8.9001261e-06 -2001.0149 0 8900 -2001.0149 -2001.0149 -2.2193415e-07 -1.4319364e-07 -5.847079e-07 6.2099082e-08 -2001.0149 0 8964 -2001.0149 -2001.0149 -1.3486719e-08 -5.0249291e-08 4.1870965e-08 -3.2081831e-08 -2001.0149 0 Loop time of 0.528245 on 1 procs for 330 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.01494191 -2001.01494191 -2001.01494191 Force two-norm initial, final = 0.00252827 5.67289e-11 Force max component initial, final = 0.00219974 3.61291e-11 Final line search alpha, max atom move = 1 3.61291e-11 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45353 | 0.45353 | 0.45353 | 0.0 | 85.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019 | 0.019 | 0.019 | 0.0 | 3.60 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.08 Other | | 0.05518 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8964 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8964 -2001.0151 -2001.0151 -0.98960321 0.68923377 -1.02681 -2.6312334 -2001.0151 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 8964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8964 -2001.0151 -2001.0151 -0.98960321 0.68923377 -1.02681 -2.6312334 -2001.0151 0 9000 -2001.0151 -2001.0151 0.27088529 0.22624602 0.2211666 0.36524325 -2001.0151 0 9100 -2001.0151 -2001.0151 1.123605e-06 5.7124572e-05 -5.5991468e-05 2.2377111e-06 -2001.0151 0 9183 -2001.0151 -2001.0151 3.1496194e-07 -2.5506273e-07 4.9513249e-07 7.0481607e-07 -2001.0151 0 Loop time of 0.353499 on 1 procs for 219 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.01506163 -2001.01506163 -2001.01506163 Force two-norm initial, final = 0.00220696 7.38799e-10 Force max component initial, final = 0.00189185 5.0676e-10 Final line search alpha, max atom move = 1 5.0676e-10 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30389 | 0.30389 | 0.30389 | 0.0 | 85.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012334 | 0.012334 | 0.012334 | 0.0 | 3.49 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.06 Other | | 0.03699 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9183 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9183 -2001.015 -2001.015 0.76314372 -0.52728229 0.78973501 2.0269784 -2001.015 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 9183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9183 -2001.015 -2001.015 0.76314372 -0.52728229 0.78973501 2.0269784 -2001.015 0 9200 -2001.015 -2001.015 -0.073805845 -0.14304055 -0.0057626563 -0.072614334 -2001.015 0 9300 -2001.015 -2001.015 -0.00017329685 -0.00033599869 -0.00023692485 5.3032991e-05 -2001.015 0 9400 -2001.015 -2001.015 -4.3070309e-06 -3.2969001e-06 -5.4932945e-06 -4.1308982e-06 -2001.015 0 9412 -2001.015 -2001.015 -2.6717939e-07 -2.9959734e-07 -5.3417634e-07 3.2235518e-08 -2001.015 0 Loop time of 0.370379 on 1 procs for 229 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 = -2001.01496452 -2001.01496452 -2001.01496452 Force two-norm initial, final = 0.00169439 4.67429e-10 Force max component initial, final = 0.00145739 3.84071e-10 Final line search alpha, max atom move = 1 3.84071e-10 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31849 | 0.31849 | 0.31849 | 0.0 | 85.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012956 | 0.012956 | 0.012956 | 0.0 | 3.50 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.08 Other | | 0.03854 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9412 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9412 -2001.0149 -2001.0149 0.22647617 -0.16196522 0.23709455 0.60429916 -2001.0149 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 9412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9412 -2001.0149 -2001.0149 0.22647617 -0.16196522 0.23709455 0.60429916 -2001.0149 0 9500 -2001.0149 -2001.0149 0.00081801689 0.001029334 0.00079087017 0.00063384649 -2001.0149 0 9600 -2001.0149 -2001.0149 5.149067e-09 -3.8218899e-08 1.6095862e-08 3.7570238e-08 -2001.0149 0 9649 -2001.0149 -2001.0149 8.9383969e-08 7.4182601e-08 2.2898498e-07 -3.5015673e-08 -2001.0149 0 Loop time of 0.382008 on 1 procs for 237 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.01494191 -2001.01494192 -2001.01494192 Force two-norm initial, final = 0.000513607 1.96878e-10 Force max component initial, final = 0.000434489 1.64639e-10 Final line search alpha, max atom move = 1 1.64639e-10 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32817 | 0.32817 | 0.32817 | 0.0 | 85.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013662 | 0.013662 | 0.013662 | 0.0 | 3.58 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.08 Other | | 0.03979 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9649 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9649 -2001.015 -2001.015 -0.31018999 0.20334644 -0.31553736 -0.81837906 -2001.015 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 9649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9649 -2001.015 -2001.015 -0.31018999 0.20334644 -0.31553736 -0.81837906 -2001.015 0 9700 -2001.015 -2001.015 0.00040526259 0.0046571224 -0.001393366 -0.0020479687 -2001.015 0 9800 -2001.015 -2001.015 2.7766132e-05 -0.00011815718 -2.7901152e-06 0.00020424569 -2001.015 0 9836 -2001.015 -2001.015 1.1602417e-07 2.1777437e-07 1.553934e-07 -2.5095268e-08 -2001.015 0 Loop time of 0.293795 on 1 procs for 187 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.01499382 -2001.01499382 -2001.01499382 Force two-norm initial, final = 0.000673758 2.08802e-10 Force max component initial, final = 0.000588412 1.56579e-10 Final line search alpha, max atom move = 1 1.56579e-10 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25287 | 0.25287 | 0.25287 | 0.0 | 86.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010154 | 0.010154 | 0.010154 | 0.0 | 3.46 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.06 Other | | 0.03053 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9836 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9836 -2001.015 -2001.015 0.22217919 -0.14733753 0.22684895 0.58702613 -2001.015 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 9836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9836 -2001.015 -2001.015 0.22217919 -0.14733753 0.22684895 0.58702613 -2001.015 0 9858 -2001.015 -2001.015 0.051996199 0.054556203 0.045029522 0.056402873 -2001.015 0 Loop time of 0.0379999 on 1 procs for 22 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 = -2001.01495855 -2001.01495855 -2001.01495855 Force two-norm initial, final = 0.0004844 6.59595e-05 Force max component initial, final = 0.00042207 4.05535e-05 Final line search alpha, max atom move = 1 4.05535e-05 Iterations, force evaluations = 22 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032548 | 0.032548 | 0.032548 | 0.0 | 85.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.07 Other | | 0.004081 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9858 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9858 -2001.0149 -2001.0149 0.1400084 -0.0014533728 0.13371967 0.28775891 -2001.0149 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 9858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9858 -2001.0149 -2001.0149 0.1400084 -0.0014533728 0.13371967 0.28775891 -2001.0149 0 9900 -2001.0149 -2001.0149 0.0027880991 0.0034993676 -0.0022128096 0.0070777391 -2001.0149 0 10000 -2001.0149 -2001.0149 -6.3481419e-07 -3.1663616e-06 -1.0894328e-06 2.3513518e-06 -2001.0149 0 10047 -2001.0149 -2001.0149 -1.1437336e-07 -1.5718936e-07 -6.6047377e-08 -1.1988334e-07 -2001.0149 0 Loop time of 0.306859 on 1 procs for 189 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 = -2001.01494191 -2001.01494191 -2001.01494191 Force two-norm initial, final = 0.000234366 2.21567e-10 Force max component initial, final = 0.000206898 1.13019e-10 Final line search alpha, max atom move = 1 1.13019e-10 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26379 | 0.26379 | 0.26379 | 0.0 | 85.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010541 | 0.010541 | 0.010541 | 0.0 | 3.44 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.07 Other | | 0.03227 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10047 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10047 -2001.0149 -2001.0149 -0.046154737 0.035318065 -0.049468121 -0.12431415 -2001.0149 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 10047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10047 -2001.0149 -2001.0149 -0.046154737 0.035318065 -0.049468121 -0.12431415 -2001.0149 0 10100 -2001.0149 -2001.0149 4.2417766e-05 0.00011218338 9.4597547e-05 -7.9527628e-05 -2001.0149 0 10144 -2001.0149 -2001.0149 3.5808149e-06 4.4874578e-06 3.8293364e-06 2.4256504e-06 -2001.0149 0 Loop time of 0.152144 on 1 procs for 97 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.0149439 -2001.0149439 -2001.0149439 Force two-norm initial, final = 0.000110774 1.80586e-08 Force max component initial, final = 8.93814e-05 3.35405e-09 Final line search alpha, max atom move = 1 3.35405e-09 Iterations, force evaluations = 97 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13108 | 0.13108 | 0.13108 | 0.0 | 86.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055075 | 0.0055075 | 0.0055075 | 0.0 | 3.62 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.09 Other | | 0.0154 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10144 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10144 -2001.0149 -2001.0149 0.039851777 -0.029070634 0.04200767 0.10661829 -2001.0149 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 10144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10144 -2001.0149 -2001.0149 0.039851777 -0.029070634 0.04200767 0.10661829 -2001.0149 0 10200 -2001.0149 -2001.0149 -9.5382815e-07 -6.1240697e-05 5.3993158e-05 4.3860552e-06 -2001.0149 0 10300 -2001.0149 -2001.0149 8.1653559e-08 1.2933407e-07 3.2136878e-08 8.3489729e-08 -2001.0149 0 10332 -2001.0149 -2001.0149 -2.5117367e-08 -2.2590679e-08 2.0842076e-08 -7.3603499e-08 -2001.0149 0 Loop time of 0.310857 on 1 procs for 188 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 = -2001.01494058 -2001.01494058 -2001.01494058 Force two-norm initial, final = 9.17177e-05 6.77197e-11 Force max component initial, final = 7.66582e-05 5.29207e-11 Final line search alpha, max atom move = 1 5.29207e-11 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26606 | 0.26606 | 0.26606 | 0.0 | 85.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011518 | 0.011518 | 0.011518 | 0.0 | 3.71 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.10 Other | | 0.03291 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10332 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10332 -2001.0149 -2001.0149 0.0063064635 -0.0062431842 0.0074642968 0.017698278 -2001.0149 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 10332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10332 -2001.0149 -2001.0149 0.0063064635 -0.0062431842 0.0074642968 0.017698278 -2001.0149 0 10400 -2001.0149 -2001.0149 1.0272481e-05 -1.6586632e-05 5.429056e-05 -6.8864866e-06 -2001.0149 0 10476 -2001.0149 -2001.0149 2.8232995e-07 1.7100801e-07 2.8061232e-07 3.9536952e-07 -2001.0149 0 Loop time of 0.229242 on 1 procs for 144 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.01494192 -2001.01494192 -2001.01494192 Force two-norm initial, final = 2.13476e-05 3.75386e-10 Force max component initial, final = 1.2725e-05 2.84269e-10 Final line search alpha, max atom move = 1 2.84269e-10 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19706 | 0.19706 | 0.19706 | 0.0 | 85.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083144 | 0.0083144 | 0.0083144 | 0.0 | 3.63 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.08 Other | | 0.02365 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10476 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10476 -2001.0149 -2001.0149 0.0010397524 0.00026775726 0.00058558496 0.002265915 -2001.0149 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 10476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10476 -2001.0149 -2001.0149 0.0010397524 0.00026775726 0.00058558496 0.002265915 -2001.0149 0 10500 -2001.0149 -2001.0149 -0.00017151849 -0.0001055479 -0.00010188213 -0.00030712545 -2001.0149 0 10600 -2001.0149 -2001.0149 -3.9432902e-08 1.6230695e-07 -5.6420926e-07 2.836036e-07 -2001.0149 0 10655 -2001.0149 -2001.0149 -1.1497819e-07 -6.6410667e-08 -9.4418331e-08 -1.8410556e-07 -2001.0149 0 Loop time of 0.286348 on 1 procs for 179 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 = -2001.01494067 -2001.01494067 -2001.01494067 Force two-norm initial, final = 6.59805e-06 2.16529e-10 Force max component initial, final = 2.32901e-06 1.32371e-10 Final line search alpha, max atom move = 1 1.32371e-10 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2465 | 0.2465 | 0.2465 | 0.0 | 86.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098891 | 0.0098891 | 0.0098891 | 0.0 | 3.45 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.08 Other | | 0.02966 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10655 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10655 -2001.0149 -2001.0149 -0.0073460696 0.0059755029 -0.0080496733 -0.019964039 -2001.0149 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 10655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10655 -2001.0149 -2001.0149 -0.0073460696 0.0059755029 -0.0080496733 -0.019964039 -2001.0149 0 10700 -2001.0149 -2001.0149 0.00037449939 0.00032689053 0.00041444145 0.00038216619 -2001.0149 0 10800 -2001.0149 -2001.0149 7.5779811e-07 9.515539e-07 6.0346915e-07 7.1837129e-07 -2001.0149 0 10900 -2001.0149 -2001.0149 -2.4154692e-08 -3.5236996e-07 -1.4542358e-07 4.2532946e-07 -2001.0149 0 10974 -2001.0149 -2001.0149 2.0949001e-08 5.1223004e-08 -9.6677055e-09 2.1291705e-08 -2001.0149 0 Loop time of 0.528133 on 1 procs for 319 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.01494058 -2001.01494058 -2001.01494058 Force two-norm initial, final = 1.88432e-05 6.55841e-11 Force max component initial, final = 1.43541e-05 3.68292e-11 Final line search alpha, max atom move = 1 3.68292e-11 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45393 | 0.45393 | 0.45393 | 0.0 | 85.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0183 | 0.0183 | 0.0183 | 0.0 | 3.46 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.08 Other | | 0.05542 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10974 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10974 -2001.0149 -2001.0149 -0.015731354 0.011683605 -0.016684471 -0.042193196 -2001.0149 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 10974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10974 -2001.0149 -2001.0149 -0.015731354 0.011683605 -0.016684471 -0.042193196 -2001.0149 0 11000 -2001.0149 -2001.0149 -2.7067388e-05 0.00068540501 -0.00030077298 -0.0004658342 -2001.0149 0 11100 -2001.0149 -2001.0149 -2.253943e-07 6.1997279e-08 -3.7387878e-07 -3.6430141e-07 -2001.0149 0 11112 -2001.0149 -2001.0149 -5.7317774e-07 -1.9485896e-07 -1.1993614e-06 -3.253129e-07 -2001.0149 0 Loop time of 0.217673 on 1 procs for 138 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 = -2001.01494166 -2001.01494166 -2001.01494166 Force two-norm initial, final = 3.67359e-05 9.90434e-10 Force max component initial, final = 3.03368e-05 8.62337e-10 Final line search alpha, max atom move = 1 8.62337e-10 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18774 | 0.18774 | 0.18774 | 0.0 | 86.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074956 | 0.0074956 | 0.0074956 | 0.0 | 3.44 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.07 Other | | 0.02223 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11112 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11112 -2001.0149 -2001.0149 0.0089132939 -0.0065554736 0.0094203938 0.023874961 -2001.0149 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 11112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11112 -2001.0149 -2001.0149 0.0089132939 -0.0065554736 0.0094203938 0.023874961 -2001.0149 0 11200 -2001.0149 -2001.0149 2.6825723e-07 2.1196145e-06 -1.3853512e-06 7.0508313e-08 -2001.0149 0 11261 -2001.0149 -2001.0149 5.3431421e-08 4.4467506e-08 5.2078084e-08 6.3748672e-08 -2001.0149 0 Loop time of 0.228903 on 1 procs for 149 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.01494097 -2001.01494097 -2001.01494097 Force two-norm initial, final = 2.06445e-05 8.1142e-11 Force max component initial, final = 1.7166e-05 4.58351e-11 Final line search alpha, max atom move = 1 4.58351e-11 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19719 | 0.19719 | 0.19719 | 0.0 | 86.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081449 | 0.0081449 | 0.0081449 | 0.0 | 3.56 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.10 Other | | 0.02332 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11261 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11261 -2001.0149 -2001.0149 0.0068175659 -0.0051282361 0.0072629236 0.01831801 -2001.0149 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 11261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11261 -2001.0149 -2001.0149 0.0068175659 -0.0051282361 0.0072629236 0.01831801 -2001.0149 0 11300 -2001.0149 -2001.0149 1.2287069e-06 2.1401337e-06 5.9134825e-06 -4.3674956e-06 -2001.0149 0 11400 -2001.0149 -2001.0149 -2.8642509e-07 -2.2945662e-07 -4.1755421e-07 -2.1226445e-07 -2001.0149 0 11439 -2001.0149 -2001.0149 1.8033301e-07 -1.7349221e-07 -4.1171497e-08 7.5566273e-07 -2001.0149 0 Loop time of 0.295132 on 1 procs for 178 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 = -2001.01494058 -2001.01494058 -2001.01494058 Force two-norm initial, final = 1.61004e-05 6.01359e-10 Force max component initial, final = 1.31706e-05 5.43319e-10 Final line search alpha, max atom move = 1 5.43319e-10 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25238 | 0.25238 | 0.25238 | 0.0 | 85.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010881 | 0.010881 | 0.010881 | 0.0 | 3.69 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.08 Other | | 0.03157 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11439 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11439 -2001.0149 -2001.0149 0.0047213372 -0.0037014579 0.0051041099 0.01276136 -2001.0149 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 11439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11439 -2001.0149 -2001.0149 0.0047213372 -0.0037014579 0.0051041099 0.01276136 -2001.0149 0 11500 -2001.0149 -2001.0149 -3.9883498e-07 -7.9546013e-07 -5.4008249e-07 1.3903769e-07 -2001.0149 0 11587 -2001.0149 -2001.0149 -3.3492156e-07 -3.2379933e-07 2.9447972e-07 -9.7544506e-07 -2001.0149 0 Loop time of 0.229705 on 1 procs for 148 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.01494048 -2001.01494048 -2001.01494048 Force two-norm initial, final = 1.16157e-05 8.08199e-10 Force max component initial, final = 9.17537e-06 7.01342e-10 Final line search alpha, max atom move = 1 7.01342e-10 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19798 | 0.19798 | 0.19798 | 0.0 | 86.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080545 | 0.0080545 | 0.0080545 | 0.0 | 3.51 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.08 Other | | 0.02347 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11587 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11587 -2001.0149 -2001.0149 0.0026244648 -0.0022746108 0.0029457222 0.0072022829 -2001.0149 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 11587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11587 -2001.0149 -2001.0149 0.0026244648 -0.0022746108 0.0029457222 0.0072022829 -2001.0149 0 11600 -2001.0149 -2001.0149 3.5535899e-05 0.00017506553 -0.00046769794 0.0003992401 -2001.0149 0 Loop time of 0.021945 on 1 procs for 13 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.01494067 -2001.01494067 -2001.01494067 Force two-norm initial, final = 7.29953e-06 5.26859e-07 Force max component initial, final = 5.17842e-06 3.36273e-07 Final line search alpha, max atom move = 1 3.36273e-07 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018835 | 0.018835 | 0.018835 | 0.0 | 85.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.07 Other | | 0.002304 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11600 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11600 -2001.0149 -2001.0149 -0.00101482 0.0011338341 -0.0016705734 -0.0025077208 -2001.0149 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 11600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11600 -2001.0149 -2001.0149 -0.00101482 0.0011338341 -0.0016705734 -0.0025077208 -2001.0149 0 11700 -2001.0149 -2001.0149 -4.1971537e-07 1.3972244e-06 1.9481172e-06 -4.6044877e-06 -2001.0149 0 11788 -2001.0149 -2001.0149 4.5222173e-08 2.8898391e-08 5.2396041e-08 5.4372085e-08 -2001.0149 0 Loop time of 0.304146 on 1 procs for 188 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.01494054 -2001.01494054 -2001.01494054 Force two-norm initial, final = 3.11944e-06 8.56691e-11 Force max component initial, final = 1.80304e-06 3.90933e-11 Final line search alpha, max atom move = 1 3.90933e-11 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26122 | 0.26122 | 0.26122 | 0.0 | 85.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010538 | 0.010538 | 0.010538 | 0.0 | 3.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.07 Other | | 0.03215 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11788 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11788 -2001.0149 -2001.0149 -0.0015743993 0.0013155464 -0.0017425021 -0.0042962424 -2001.0149 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 11788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11788 -2001.0149 -2001.0149 -0.0015743993 0.0013155464 -0.0017425021 -0.0042962424 -2001.0149 0 11800 -2001.0149 -2001.0149 -0.00011054917 -0.0009160111 -1.5272223e-05 0.00059963581 -2001.0149 0 11900 -2001.0149 -2001.0149 2.2576039e-08 8.3596799e-08 4.0966153e-08 -5.6834835e-08 -2001.0149 0 12000 -2001.0149 -2001.0149 4.6197159e-08 -4.0395231e-08 -5.9654015e-08 2.3864072e-07 -2001.0149 0 12029 -2001.0149 -2001.0149 -1.3567397e-08 -1.7322041e-09 -7.5780944e-08 3.6810957e-08 -2001.0149 0 Loop time of 0.396694 on 1 procs for 241 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.01494048 -2001.01494048 -2001.01494048 Force two-norm initial, final = 4.17408e-06 8.01601e-11 Force max component initial, final = 3.08898e-06 5.44862e-11 Final line search alpha, max atom move = 1 5.44862e-11 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34051 | 0.34051 | 0.34051 | 0.0 | 85.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014078 | 0.014078 | 0.014078 | 0.0 | 3.55 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.07 Other | | 0.04174 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12029 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12029 -2001.0149 -2001.0149 -0.0020985467 0.0016722656 -0.0022823096 -0.0056855961 -2001.0149 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 12029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12029 -2001.0149 -2001.0149 -0.0020985467 0.0016722656 -0.0022823096 -0.0056855961 -2001.0149 0 12100 -2001.0149 -2001.0149 2.3394958e-06 5.3705113e-06 -1.2816115e-06 2.9295878e-06 -2001.0149 0 12166 -2001.0149 -2001.0149 1.1168219e-07 4.8448264e-08 2.2875493e-07 5.7843364e-08 -2001.0149 0 Loop time of 0.217104 on 1 procs for 137 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.01494049 -2001.01494049 -2001.01494049 Force two-norm initial, final = 5.25608e-06 1.91752e-10 Force max component initial, final = 4.08792e-06 1.64474e-10 Final line search alpha, max atom move = 1 1.64474e-10 Iterations, force evaluations = 137 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18726 | 0.18726 | 0.18726 | 0.0 | 86.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076733 | 0.0076733 | 0.0076733 | 0.0 | 3.53 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.09 Other | | 0.02196 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12166 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12166 -2001.0149 -2001.0149 0.0011148897 -0.00088067925 0.0012088069 0.0030165415 -2001.0149 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 12166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12166 -2001.0149 -2001.0149 0.0011148897 -0.00088067925 0.0012088069 0.0030165415 -2001.0149 0 12200 -2001.0149 -2001.0149 8.0838284e-07 -6.7979441e-05 -4.3428629e-05 0.00011383322 -2001.0149 0 12297 -2001.0149 -2001.0149 -6.3648015e-08 -9.3386186e-09 -1.1615393e-07 -6.5451497e-08 -2001.0149 0 Loop time of 0.212696 on 1 procs for 131 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.01494048 -2001.01494048 -2001.01494048 Force two-norm initial, final = 2.76567e-06 1.16728e-10 Force max component initial, final = 2.16888e-06 8.35143e-11 Final line search alpha, max atom move = 1 8.35143e-11 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18274 | 0.18274 | 0.18274 | 0.0 | 85.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077269 | 0.0077269 | 0.0077269 | 0.0 | 3.63 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.08 Other | | 0.02202 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12297 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12297 -2001.0149 -2001.0149 0.00098369127 -0.00079155001 0.0010735396 0.0026690842 -2001.0149 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 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 : 12297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12297 -2001.0149 -2001.0149 0.00098369127 -0.00079155001 0.0010735396 0.0026690842 -2001.0149 0 12300 -2001.0149 -2001.0149 -0.00029617079 0.0027675467 -0.0068458818 0.0031898228 -2001.0149 0 12400 -2001.0149 -2001.0149 1.3907406e-07 1.1809295e-06 -1.7439648e-06 9.8025753e-07 -2001.0149 0 12500 -2001.0149 -2001.0149 -1.9806198e-08 2.8895297e-08 -1.4242289e-07 5.4108997e-08 -2001.0149 0 12502 -2001.0149 -2001.0149 -8.6051836e-08 -1.3997322e-07 4.4138347e-08 -1.6232063e-07 -2001.0149 0 Loop time of 0.336891 on 1 procs for 205 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2001.01494048 -2001.01494048 -2001.01494048 Force two-norm initial, final = 2.4912e-06 1.76521e-10 Force max component initial, final = 1.91906e-06 1.16708e-10 Final line search alpha, max atom move = 1 1.16708e-10 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28929 | 0.28929 | 0.28929 | 0.0 | 85.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011657 | 0.011657 | 0.011657 | 0.0 | 3.46 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.07 Other | | 0.03564 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62530 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 539.052 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:23 Enter the extended ID of a KIM Model: Enter a chemical element: Enter an FCC lattice constant (meters): Enter a hydrostatic pressure consistent with the lattice constant above (bars): Info: Pressure specified as zero in input. Forgoing lattice constant calculation and proceeding with lattice constant specified. *********************************************************** COMPUTING GAMMA SURFACE ***********************************************************